data_DLQ
# 
_chem_comp.id                                    DLQ 
_chem_comp.name                                  DIHYDROMICROCYSTIN-LA 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C46 H71 N7 O12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
"(2S,5R,8S,11R,12S,15S,18S,19S,E)-8-ISOBUTYL-18-((5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,2,5,12,15,19-HEXAMETHYL-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21-HEPTAAZACYCLOPENTACOS-21-ENE-11,22-DICARBOXYLIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-17 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        914.096 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DLQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "not provided" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        2BDX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
DLQ N1   N1   N 0 1 N N N -12.559 60.182 25.588 ? ? ? N1   DLQ 1   
DLQ C1   C1   C 0 1 N N R -11.839 59.952 26.862 ? ? ? C1   DLQ 2   
DLQ C2   C2   C 0 1 N N N -12.573 59.052 27.889 ? ? ? C2   DLQ 3   
DLQ O1   O1   O 0 1 N N N -12.149 58.998 29.042 ? ? ? O1   DLQ 4   
DLQ C3   C3   C 0 1 N N N -10.448 59.368 26.539 ? ? ? C3   DLQ 5   
DLQ N2   N2   N 0 1 N N N -13.626 58.345 27.458 ? ? ? N2   DLQ 6   
DLQ C4   C4   C 0 1 N N S -14.418 57.435 28.327 ? ? ? C4   DLQ 7   
DLQ C5   C5   C 0 1 N N N -15.817 57.207 27.730 ? ? ? C5   DLQ 8   
DLQ C6   C6   C 0 1 N N N -16.699 58.430 27.973 ? ? ? C6   DLQ 9   
DLQ C7   C7   C 0 1 N N N -17.586 58.739 26.781 ? ? ? C7   DLQ 10  
DLQ C8   C8   C 0 1 N N N -17.576 58.196 29.189 ? ? ? C8   DLQ 11  
DLQ C9   C9   C 0 1 N N N -13.716 56.076 28.569 ? ? ? C9   DLQ 12  
DLQ O2   O2   O 0 1 N N N -14.126 55.332 29.455 ? ? ? O2   DLQ 13  
DLQ N3   N3   N 0 1 N N N -12.682 55.761 27.782 ? ? ? N3   DLQ 14  
DLQ C10  C10  C 0 1 N N N -10.310 55.163 26.052 ? ? ? C10  DLQ 15  
DLQ O3   O3   O 0 1 N N N -10.977 56.067 25.551 ? ? ? O3   DLQ 16  
DLQ C11  C11  C 0 1 N N N -12.384 53.353 26.983 ? ? ? C11  DLQ 17  
DLQ O4   O4   O 0 1 N N N -11.750 52.264 27.021 ? ? ? O4   DLQ 18  
DLQ O5   O5   O 0 1 N N N -13.378 53.581 26.259 ? ? ? O5   DLQ 19  
DLQ C12  C12  C 0 1 N N R -11.879 54.509 27.897 ? ? ? C12  DLQ 20  
DLQ C13  C13  C 0 1 N N S -10.407 54.828 27.552 ? ? ? C13  DLQ 21  
DLQ C14  C14  C 0 1 N N N -9.813  55.963 28.412 ? ? ? C14  DLQ 22  
DLQ N4   N4   N 0 1 N N N -9.484  54.385 25.363 ? ? ? N4   DLQ 23  
DLQ C15  C15  C 0 1 N N S -9.290  54.571 23.914 ? ? ? C15  DLQ 24  
DLQ C16  C16  C 0 1 N N N -10.085 53.519 23.119 ? ? ? C16  DLQ 25  
DLQ O6   O6   O 0 1 N N N -10.360 53.739 21.938 ? ? ? O6   DLQ 26  
DLQ C17  C17  C 0 1 N N N -7.804  54.474 23.578 ? ? ? C17  DLQ 27  
DLQ C18  C18  C 0 1 N N N -13.501 50.179 22.841 ? ? ? C18  DLQ 28  
DLQ C19  C19  C 0 1 N N N -9.796  47.365 24.449 ? ? ? C19  DLQ 29  
DLQ C20  C20  C 0 1 N N N -6.038  46.444 22.508 ? ? ? C20  DLQ 30  
DLQ C21  C21  C 0 1 N N N -6.444  42.946 21.381 ? ? ? C21  DLQ 31  
DLQ C22  C22  C 0 1 N N N -13.289 52.620 22.475 ? ? ? C22  DLQ 32  
DLQ C23  C23  C 0 1 N N S -12.745 51.443 23.289 ? ? ? C23  DLQ 33  
DLQ C24  C24  C 0 1 N N S -11.213 51.333 23.076 ? ? ? C24  DLQ 34  
DLQ C25  C25  C 0 1 N N N -10.688 49.965 23.517 ? ? ? C25  DLQ 35  
DLQ C26  C26  C 0 1 N N N -9.711  49.301 22.789 ? ? ? C26  DLQ 36  
DLQ C27  C27  C 0 1 N N R -9.233  48.047 23.179 ? ? ? C27  DLQ 37  
DLQ C28  C28  C 0 1 N N N -8.256  47.460 22.362 ? ? ? C28  DLQ 38  
DLQ C29  C29  C 0 1 N N S -7.542  46.114 22.596 ? ? ? C29  DLQ 39  
DLQ C30  C30  C 0 1 N N S -7.904  44.974 21.604 ? ? ? C30  DLQ 40  
DLQ C31  C31  C 0 1 N N N -9.389  44.791 21.288 ? ? ? C31  DLQ 41  
DLQ C32  C32  C 0 1 Y N N -9.682  43.849 20.104 ? ? ? C32  DLQ 42  
DLQ C33  C33  C 0 1 Y N N -9.024  43.998 18.877 ? ? ? C33  DLQ 43  
DLQ C34  C34  C 0 1 Y N N -9.312  43.130 17.811 ? ? ? C34  DLQ 44  
DLQ C35  C35  C 0 1 Y N N -10.272 42.113 17.960 ? ? ? C35  DLQ 45  
DLQ C36  C36  C 0 1 Y N N -10.939 41.962 19.178 ? ? ? C36  DLQ 46  
DLQ C37  C37  C 0 1 Y N N -10.643 42.830 20.244 ? ? ? C37  DLQ 47  
DLQ O7   O7   O 0 1 N N N -13.408 52.512 21.256 ? ? ? O7   DLQ 48  
DLQ O8   O8   O 0 1 N N N -7.463  43.688 22.169 ? ? ? O8   DLQ 49  
DLQ N5   N5   N 0 1 N N N -10.460 52.410 23.768 ? ? ? N5   DLQ 50  
DLQ N6   N6   N 0 1 N N N -13.598 53.706 23.184 ? ? ? N6   DLQ 51  
DLQ C38  C38  C 0 1 N N N -14.165 54.809 22.670 ? ? ? C38  DLQ 52  
DLQ C39  C39  C 0 1 N N N -15.602 54.693 22.103 ? ? ? C39  DLQ 53  
DLQ O9   O9   O 0 1 N N N -16.506 54.264 22.871 ? ? ? O9   DLQ 54  
DLQ C40  C40  C 0 1 N N N -13.734 56.131 23.338 ? ? ? C40  DLQ 55  
DLQ C41  C41  C 0 1 N N N -14.176 57.401 22.597 ? ? ? C41  DLQ 56  
DLQ C42  C42  C 0 1 N N N -14.459 58.577 23.553 ? ? ? C42  DLQ 57  
DLQ O10  O10  O 0 1 N N N -15.026 58.346 24.622 ? ? ? O10  DLQ 58  
DLQ O11  O11  O 0 1 N N N -15.794 55.029 20.906 ? ? ? O11  DLQ 59  
DLQ N7   N7   N 0 1 N N N -14.036 59.808 23.160 ? ? ? N7   DLQ 60  
DLQ C43  C43  C 0 1 N N S -14.232 61.040 23.989 ? ? ? C43  DLQ 61  
DLQ C44  C44  C 0 1 N N N -13.667 60.924 25.450 ? ? ? C44  DLQ 62  
DLQ O12  O12  O 0 1 N N N -14.234 61.475 26.391 ? ? ? O12  DLQ 63  
DLQ C45  C45  C 0 1 N N N -15.715 61.475 23.962 ? ? ? C45  DLQ 64  
DLQ C46  C46  C 0 1 N N N -13.352 59.903 21.839 ? ? ? C46  DLQ 65  
DLQ HN1  HN1  H 0 1 N N N -12.189 59.749 24.766 ? ? ? HN1  DLQ 66  
DLQ H1   H1   H 0 1 N N N -11.768 60.931 27.358 ? ? ? H1   DLQ 67  
DLQ H31  1H3  H 0 1 N N N -10.351 59.229 25.452 ? ? ? H31  DLQ 68  
DLQ H32  2H3  H 0 1 N N N -9.669  60.061 26.891 ? ? ? H32  DLQ 69  
DLQ H33A 3H3  H 0 0 N N N -10.332 58.398 27.044 ? ? ? H33A DLQ 70  
DLQ HN2  HN2  H 0 1 N N N -13.894 58.434 26.499 ? ? ? HN2  DLQ 71  
DLQ H4   H4   H 0 1 N N N -14.510 57.931 29.305 ? ? ? H4   DLQ 72  
DLQ H51  1H5  H 0 1 N N N -16.276 56.329 28.207 ? ? ? H51  DLQ 73  
DLQ H52  2H5  H 0 1 N N N -15.723 57.041 26.647 ? ? ? H52  DLQ 74  
DLQ H6   H6   H 0 1 N N N -16.031 59.288 28.137 ? ? ? H6   DLQ 75  
DLQ H71  1H7  H 0 1 N N N -18.632 58.814 27.112 ? ? ? H71  DLQ 76  
DLQ H72  2H7  H 0 1 N N N -17.275 59.693 26.330 ? ? ? H72  DLQ 77  
DLQ H73  3H7  H 0 1 N N N -17.493 57.934 26.037 ? ? ? H73  DLQ 78  
DLQ H81  1H8  H 0 1 N N N -16.947 58.139 30.090 ? ? ? H81  DLQ 79  
DLQ H82  2H8  H 0 1 N N N -18.289 59.027 29.292 ? ? ? H82  DLQ 80  
DLQ H83  3H8  H 0 1 N N N -18.127 57.252 29.067 ? ? ? H83  DLQ 81  
DLQ HN3  HN3  H 0 1 N N N -12.429 56.411 27.065 ? ? ? HN3  DLQ 82  
DLQ HO4  HO4  H 0 1 N N N -12.144 51.646 26.416 ? ? ? HO4  DLQ 83  
DLQ H12  H12  H 0 1 N N N -11.984 54.154 28.933 ? ? ? H12  DLQ 84  
DLQ H13  H13  H 0 1 N N N -9.805  53.937 27.783 ? ? ? H13  DLQ 85  
DLQ H141 1H14 H 0 0 N N N -9.672  55.607 29.443 ? ? ? H141 DLQ 86  
DLQ H142 2H14 H 0 0 N N N -8.843  56.270 27.994 ? ? ? H142 DLQ 87  
DLQ H143 3H14 H 0 0 N N N -10.501 56.821 28.412 ? ? ? H143 DLQ 88  
DLQ HN4  HN4  H 0 1 N N N -8.984  53.659 25.836 ? ? ? HN4  DLQ 89  
DLQ H15  H15  H 0 1 N N N -9.661  55.567 23.632 ? ? ? H15  DLQ 90  
DLQ H171 1H17 H 0 0 N N N -7.675  54.451 22.486 ? ? ? H171 DLQ 91  
DLQ H172 2H17 H 0 0 N N N -7.277  55.347 23.991 ? ? ? H172 DLQ 92  
DLQ H173 3H17 H 0 0 N N N -7.389  53.554 24.016 ? ? ? H173 DLQ 93  
DLQ H181 1H18 H 0 0 N N N -13.681 50.224 21.757 ? ? ? H181 DLQ 94  
DLQ H182 2H18 H 0 0 N N N -12.899 49.289 23.076 ? ? ? H182 DLQ 95  
DLQ H183 3H18 H 0 0 N N N -14.463 50.121 23.370 ? ? ? H183 DLQ 96  
DLQ H191 1H19 H 0 0 N N N -9.930  46.290 24.260 ? ? ? H191 DLQ 97  
DLQ H192 2H19 H 0 0 N N N -9.093  47.506 25.283 ? ? ? H192 DLQ 98  
DLQ H193 3H19 H 0 0 N N N -10.766 47.815 24.707 ? ? ? H193 DLQ 99  
DLQ H201 1H20 H 0 0 N N N -5.740  46.523 21.452 ? ? ? H201 DLQ 100 
DLQ H202 2H20 H 0 0 N N N -5.842  47.400 23.016 ? ? ? H202 DLQ 101 
DLQ H203 3H20 H 0 0 N N N -5.459  45.645 22.993 ? ? ? H203 DLQ 102 
DLQ H211 1H21 H 0 0 N N N -6.827  42.763 20.366 ? ? ? H211 DLQ 103 
DLQ H212 2H21 H 0 0 N N N -5.521  43.541 21.323 ? ? ? H212 DLQ 104 
DLQ H213 3H21 H 0 0 N N N -6.230  41.985 21.871 ? ? ? H213 DLQ 105 
DLQ H23  H23  H 0 1 N N N -12.904 51.582 24.369 ? ? ? H23  DLQ 106 
DLQ H24  H24  H 0 1 N N N -11.046 51.452 21.995 ? ? ? H24  DLQ 107 
DLQ H251 1H25 H 0 0 N N N -11.562 49.297 23.521 ? ? ? H251 DLQ 108 
DLQ H252 2H25 H 0 0 N N N -10.179 50.190 24.466 ? ? ? H252 DLQ 109 
DLQ H261 1H26 H 0 0 N N N -8.835  49.966 22.793 ? ? ? H261 DLQ 110 
DLQ H262 2H26 H 0 0 N N N -10.222 49.082 21.840 ? ? ? H262 DLQ 111 
DLQ H27  H27  H 0 1 N N N -9.056  47.309 23.975 ? ? ? H27  DLQ 112 
DLQ H281 1H28 H 0 0 N N N -7.439  48.197 22.351 ? ? ? H281 DLQ 113 
DLQ H282 2H28 H 0 0 N N N -8.870  47.200 21.487 ? ? ? H282 DLQ 114 
DLQ H29  H29  H 0 1 N N N -7.862  45.709 23.567 ? ? ? H29  DLQ 115 
DLQ H30  H30  H 0 1 N N N -7.402  45.271 20.671 ? ? ? H30  DLQ 116 
DLQ H311 1H31 H 0 0 N N N -9.805  45.779 21.042 ? ? ? H311 DLQ 117 
DLQ H312 2H31 H 0 0 N N N -9.845  44.331 22.177 ? ? ? H312 DLQ 118 
DLQ H33  H33  H 0 1 N N N -8.293  44.783 18.750 ? ? ? H33  DLQ 119 
DLQ H34  H34  H 0 1 N N N -8.793  43.244 16.871 ? ? ? H34  DLQ 120 
DLQ H35  H35  H 0 1 N N N -10.493 41.451 17.136 ? ? ? H35  DLQ 121 
DLQ H36  H36  H 0 1 N N N -11.677 41.183 19.300 ? ? ? H36  DLQ 122 
DLQ H37  H37  H 0 1 N N N -11.161 42.713 21.184 ? ? ? H37  DLQ 123 
DLQ HN5  HN5  H 0 1 N N N -10.229 52.305 24.735 ? ? ? HN5  DLQ 124 
DLQ HO9  HO9  H 0 1 N N N -17.333 54.239 22.404 ? ? ? HO9  DLQ 125 
DLQ H401 1H40 H 0 0 N N N -12.635 56.138 23.389 ? ? ? H401 DLQ 126 
DLQ H402 2H40 H 0 0 N N N -14.223 56.158 24.323 ? ? ? H402 DLQ 127 
DLQ H411 1H41 H 0 0 N N N -13.372 57.699 21.907 ? ? ? H411 DLQ 128 
DLQ H412 2H41 H 0 0 N N N -15.110 57.170 22.064 ? ? ? H412 DLQ 129 
DLQ H43  H43  H 0 1 N N N -13.627 61.833 23.526 ? ? ? H43  DLQ 130 
DLQ H451 1H45 H 0 0 N N N -16.086 61.578 24.992 ? ? ? H451 DLQ 131 
DLQ H452 2H45 H 0 0 N N N -15.804 62.440 23.442 ? ? ? H452 DLQ 132 
DLQ H453 3H45 H 0 0 N N N -16.310 60.716 23.433 ? ? ? H453 DLQ 133 
DLQ H461 1H46 H 0 0 N N N -14.104 59.926 21.037 ? ? ? H461 DLQ 134 
DLQ H462 2H46 H 0 0 N N N -12.750 60.823 21.803 ? ? ? H462 DLQ 135 
DLQ H463 3H46 H 0 0 N N N -12.697 59.030 21.702 ? ? ? H463 DLQ 136 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
DLQ N1  C1   SING N N 1   
DLQ N1  C44  SING N N 2   
DLQ N1  HN1  SING N N 3   
DLQ C1  C2   SING N N 4   
DLQ C1  C3   SING N N 5   
DLQ C1  H1   SING N N 6   
DLQ C2  O1   DOUB N N 7   
DLQ C2  N2   SING N N 8   
DLQ C3  H31  SING N N 9   
DLQ C3  H32  SING N N 10  
DLQ C3  H33A SING N N 11  
DLQ N2  C4   SING N N 12  
DLQ N2  HN2  SING N N 13  
DLQ C4  C5   SING N N 14  
DLQ C4  C9   SING N N 15  
DLQ C4  H4   SING N N 16  
DLQ C5  C6   SING N N 17  
DLQ C5  H51  SING N N 18  
DLQ C5  H52  SING N N 19  
DLQ C6  C7   SING N N 20  
DLQ C6  C8   SING N N 21  
DLQ C6  H6   SING N N 22  
DLQ C7  H71  SING N N 23  
DLQ C7  H72  SING N N 24  
DLQ C7  H73  SING N N 25  
DLQ C8  H81  SING N N 26  
DLQ C8  H82  SING N N 27  
DLQ C8  H83  SING N N 28  
DLQ C9  O2   DOUB N N 29  
DLQ C9  N3   SING N N 30  
DLQ N3  C12  SING N N 31  
DLQ N3  HN3  SING N N 32  
DLQ C10 O3   DOUB N N 33  
DLQ C10 C13  SING N N 34  
DLQ C10 N4   SING N N 35  
DLQ C11 O4   SING N N 36  
DLQ C11 O5   DOUB N N 37  
DLQ C11 C12  SING N N 38  
DLQ O4  HO4  SING N N 39  
DLQ C12 C13  SING N N 40  
DLQ C12 H12  SING N N 41  
DLQ C13 C14  SING N N 42  
DLQ C13 H13  SING N N 43  
DLQ C14 H141 SING N N 44  
DLQ C14 H142 SING N N 45  
DLQ C14 H143 SING N N 46  
DLQ N4  C15  SING N N 47  
DLQ N4  HN4  SING N N 48  
DLQ C15 C16  SING N N 49  
DLQ C15 C17  SING N N 50  
DLQ C15 H15  SING N N 51  
DLQ C16 O6   DOUB N N 52  
DLQ C16 N5   SING N N 53  
DLQ C17 H171 SING N N 54  
DLQ C17 H172 SING N N 55  
DLQ C17 H173 SING N N 56  
DLQ C18 C23  SING N N 57  
DLQ C18 H181 SING N N 58  
DLQ C18 H182 SING N N 59  
DLQ C18 H183 SING N N 60  
DLQ C19 C27  SING N N 61  
DLQ C19 H191 SING N N 62  
DLQ C19 H192 SING N N 63  
DLQ C19 H193 SING N N 64  
DLQ C20 C29  SING N N 65  
DLQ C20 H201 SING N N 66  
DLQ C20 H202 SING N N 67  
DLQ C20 H203 SING N N 68  
DLQ C21 O8   SING N N 69  
DLQ C21 H211 SING N N 70  
DLQ C21 H212 SING N N 71  
DLQ C21 H213 SING N N 72  
DLQ C22 C23  SING N N 73  
DLQ C22 O7   DOUB N N 74  
DLQ C22 N6   SING N N 75  
DLQ C23 C24  SING N N 76  
DLQ C23 H23  SING N N 77  
DLQ C24 C25  SING N N 78  
DLQ C24 N5   SING N N 79  
DLQ C24 H24  SING N N 80  
DLQ C25 C26  SING N N 81  
DLQ C25 H251 SING N N 82  
DLQ C25 H252 SING N N 83  
DLQ C26 C27  SING N N 84  
DLQ C26 H261 SING N N 85  
DLQ C26 H262 SING N N 86  
DLQ C27 C28  SING N N 87  
DLQ C27 H27  SING N N 88  
DLQ C28 C29  SING N N 89  
DLQ C28 H281 SING N N 90  
DLQ C28 H282 SING N N 91  
DLQ C29 C30  SING N N 92  
DLQ C29 H29  SING N N 93  
DLQ C30 C31  SING N N 94  
DLQ C30 O8   SING N N 95  
DLQ C30 H30  SING N N 96  
DLQ C31 C32  SING N N 97  
DLQ C31 H311 SING N N 98  
DLQ C31 H312 SING N N 99  
DLQ C32 C33  SING Y N 100 
DLQ C32 C37  DOUB Y N 101 
DLQ C33 C34  DOUB Y N 102 
DLQ C33 H33  SING N N 103 
DLQ C34 C35  SING Y N 104 
DLQ C34 H34  SING N N 105 
DLQ C35 C36  DOUB Y N 106 
DLQ C35 H35  SING N N 107 
DLQ C36 C37  SING Y N 108 
DLQ C36 H36  SING N N 109 
DLQ C37 H37  SING N N 110 
DLQ N5  HN5  SING N N 111 
DLQ N6  C38  DOUB N N 112 
DLQ C38 C39  SING N N 113 
DLQ C38 C40  SING N N 114 
DLQ C39 O9   SING N N 115 
DLQ C39 O11  DOUB N N 116 
DLQ O9  HO9  SING N N 117 
DLQ C40 C41  SING N N 118 
DLQ C40 H401 SING N N 119 
DLQ C40 H402 SING N N 120 
DLQ C41 C42  SING N N 121 
DLQ C41 H411 SING N N 122 
DLQ C41 H412 SING N N 123 
DLQ C42 O10  DOUB N N 124 
DLQ C42 N7   SING N N 125 
DLQ N7  C43  SING N N 126 
DLQ N7  C46  SING N N 127 
DLQ C43 C44  SING N N 128 
DLQ C43 C45  SING N N 129 
DLQ C43 H43  SING N N 130 
DLQ C44 O12  DOUB N N 131 
DLQ C45 H451 SING N N 132 
DLQ C45 H452 SING N N 133 
DLQ C45 H453 SING N N 134 
DLQ C46 H461 SING N N 135 
DLQ C46 H462 SING N N 136 
DLQ C46 H463 SING N N 137 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
DLQ SMILES           ACDLabs              10.04 O=C(O)C1=NC(=O)C(C(NC(=O)C(NC(=O)C(C)C(C(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(N(C(=O)CC1)C)C)C)CC(C)C)C)CCC(C)CC(C)C(OC)Cc2ccccc2)C 
DLQ InChI            InChI                1.02b 
;InChI=1/C46H71N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-16,24-31,33,35-36,38H,17-23H2,1-11H3,(H,47,56)(H,48,59)(H,49,57)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b50-34-/t25-,26+,27+,28+,29+,30-,31+,33+,35+,36+,38-/m1/s1/f/h47-49,51-52,61,63H
;
DLQ InChIKey         InChI                1.02b QFLFLIKKNNTVJN-POMJYGEFDN 
DLQ SMILES_CANONICAL CACTVS               3.341 CO[C@@H](Cc1ccccc1)[C@@H](C)C[C@H](C)CC[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)CCC(=NC(=O)[C@H]2C)C(O)=O)C(O)=O 
DLQ SMILES           CACTVS               3.341 CO[CH](Cc1ccccc1)[CH](C)C[CH](C)CC[CH]2NC(=O)[CH](C)NC(=O)[CH](C)[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](C)N(C)C(=O)CCC(=NC(=O)[CH]2C)C(O)=O)C(O)=O 
DLQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](N(C(=O)CCC(=NC1=O)C(=O)O)C)C)C)CC(C)C)C(=O)O)C)C)CCC(C)C[C@H](C)[C@H](Cc2ccccc2)OC 
DLQ SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(N(C(=O)CCC(=NC1=O)C(=O)O)C)C)C)CC(C)C)C(=O)O)C)C)CCC(C)CC(C)C(Cc2ccccc2)OC 
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loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
DLQ "SYSTEMATIC NAME" ACDLabs              10.04 
"(2S,5R,8S,11R,12S,15S,18S,19S,21Z)-18-[(3R,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacos-21-ene-11,22-dicarboxylic acid" 
DLQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"(2S,5R,8S,11R,12S,15S,18S,19S)-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-heptyl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacos-21-ene-11,22-dicarboxylic acid"        
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