data_600
# 
_chem_comp.id                                    600 
_chem_comp.name                                  "6-[4-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-[(1S)-1-METHOXY-3-METHYLBUTYL]QUINOLIN-8-YLPHOSPHONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C43 H42 F2 N4 O7 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-08-19 
_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                        826.761 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     600 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1Q6T 
_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 
600 C1   C1   C 0 1 Y N N 21.523 31.616 49.434 -7.079 -3.379 -1.787 C1   600 1   
600 C2   C2   C 0 1 Y N N 21.669 30.228 49.776 -6.280 -3.035 -2.861 C2   600 2   
600 C3   C3   C 0 1 Y N N 22.781 29.776 50.547 -5.007 -2.541 -2.646 C3   600 3   
600 C4   C4   C 0 1 Y N N 23.800 30.712 51.007 -4.532 -2.391 -1.357 C4   600 4   
600 C5   C5   C 0 1 Y N N 23.612 32.132 50.630 -5.329 -2.741 -0.282 C5   600 5   
600 C6   C6   C 0 1 Y N N 22.487 32.576 49.856 -6.603 -3.231 -0.497 C6   600 6   
600 C10  C10  C 0 1 Y N N 24.453 31.252 55.367 -3.901 1.091  0.305  C10  600 7   
600 C11  C11  C 0 1 Y N N 23.757 30.611 54.275 -4.182 0.382  -0.848 C11  600 8   
600 C12  C12  C 0 1 Y N N 22.360 30.918 54.114 -5.465 0.381  -1.363 C12  600 9   
600 C13  C13  C 0 1 Y N N 21.711 31.834 55.005 -6.469 1.080  -0.719 C13  600 10  
600 C14  C14  C 0 1 Y N N 22.449 32.454 56.068 -6.188 1.788  0.434  C14  600 11  
600 C15  C15  C 0 1 Y N N 23.816 32.145 56.237 -4.904 1.794  0.946  C15  600 12  
600 C20  C20  C 0 1 Y N N 28.357 30.372 52.631 -0.203 -1.116 -2.304 C20  600 13  
600 C21  C21  C 0 1 Y N N 27.342 31.312 53.080 -0.741 -2.195 -1.628 C21  600 14  
600 C22  C22  C 0 1 Y N N 27.588 32.062 54.279 -0.001 -2.850 -0.659 C22  600 15  
600 C23  C23  C 0 1 Y N N 28.795 31.911 55.008 1.279  -2.429 -0.364 C23  600 16  
600 C24  C24  C 0 1 Y N N 29.813 30.994 54.559 1.827  -1.342 -1.042 C24  600 17  
600 C25  C25  C 0 1 Y N N 29.568 30.229 53.365 1.075  -0.682 -2.013 C25  600 18  
600 C30  C30  C 0 1 N N R 25.056 30.229 51.876 -3.144 -1.853 -1.123 C30  600 19  
600 N31  N31  N 0 1 Y N N 25.844 29.197 51.071 -2.811 -1.964 0.300  N31  600 20  
600 C32  C32  C 0 1 N N N 25.995 31.441 52.205 -2.139 -2.660 -1.946 C32  600 21  
600 C35  C35  C 0 1 N N N 24.504 29.654 53.290 -3.089 -0.384 -1.547 C35  600 22  
600 C40  C40  C 0 1 Y N N 27.374 28.439 47.151 -2.405 -5.021 3.026  C40  600 23  
600 C41  C41  C 0 1 Y N N 27.520 27.595 48.297 -2.225 -3.705 3.333  C41  600 24  
600 C42  C42  C 0 1 Y N N 26.967 27.970 49.514 -2.383 -2.727 2.342  C42  600 25  
600 C43  C43  C 0 1 Y N N 26.210 29.230 49.669 -2.733 -3.120 1.039  C43  600 26  
600 C44  C44  C 0 1 Y N N 26.061 30.083 48.521 -2.908 -4.468 0.744  C44  600 27  
600 C45  C45  C 0 1 Y N N 26.639 29.687 47.253 -2.746 -5.409 1.736  C45  600 28  
600 N46  N46  N 0 1 Y N N 26.918 27.428 50.740 -2.273 -1.383 2.348  N46  600 29  
600 N47  N47  N 0 1 Y N N 26.278 28.080 51.725 -2.516 -0.910 1.177  N47  600 30  
600 C52  C52  C 0 1 N N N 21.804 33.460 57.023 -7.282 2.554  1.134  C52  600 31  
600 F53  F53  F 0 1 N N N 20.745 34.027 56.405 -8.492 1.864  1.001  F53  600 32  
600 F54  F54  F 0 1 N N N 22.706 34.427 57.326 -6.966 2.683  2.490  F54  600 33  
600 P55  P55  P 0 1 N N N 21.229 32.667 58.571 -7.440 4.208  0.386  P55  600 34  
600 O56  O56  O 0 1 N N N 22.409 32.029 59.285 -6.090 5.046  0.647  O56  600 35  
600 O57  O57  O 0 1 N N N 20.259 31.634 58.219 -7.681 4.060  -1.199 O57  600 36  
600 O58  O58  O 0 1 N N N 20.640 33.774 59.430 -8.587 4.918  0.995  O58  600 37  
600 C61  C61  C 0 1 Y N N 31.848 29.539 55.296 4.178  -1.810 -0.408 C61  600 38  
600 C62  C62  C 0 1 Y N N 35.238 28.323 56.709 7.740  -1.782 0.495  C62  600 39  
600 C63  C63  C 0 1 Y N N 33.963 28.283 56.064 6.499  -2.280 0.218  C63  600 40  
600 C64  C64  C 0 1 Y N N 33.157 29.486 55.932 5.476  -1.370 -0.113 C64  600 41  
600 C65  C65  C 0 1 Y N N 33.723 30.758 56.475 5.773  0.016  -0.145 C65  600 42  
600 N66  N66  N 0 1 Y N N 34.959 30.721 57.087 7.009  0.437  0.142  N66  600 43  
600 C67  C67  C 0 1 Y N N 35.719 29.614 57.226 7.964  -0.407 0.445  C67  600 44  
600 C68  C68  C 0 1 Y N N 31.167 30.825 55.238 3.203  -0.884 -0.728 C68  600 45  
600 C69  C69  C 0 1 Y N N 31.753 31.995 55.764 3.505  0.486  -0.758 C69  600 46  
600 C70  C70  C 0 1 Y N N 32.999 31.975 56.377 4.757  0.932  -0.475 C70  600 47  
600 P79  P79  P 0 1 N N N 33.606 33.547 56.982 5.118  2.709  -0.522 P79  600 48  
600 O80  O80  O 0 1 N N N 33.420 33.611 58.494 4.852  3.349  0.931  O80  600 49  
600 O81  O81  O 0 1 N N N 32.913 34.643 56.333 6.659  2.932  -0.933 O81  600 50  
600 O82  O82  O 0 1 N N N 35.104 33.606 56.692 4.242  3.364  -1.518 O82  600 51  
600 C76  C76  C 0 1 N N N 36.346 28.707 59.812 10.203 -1.296 2.339  C76  600 52  
600 O77  O77  O 0 1 N N N 37.196 29.340 59.111 10.240 -0.971 0.948  O77  600 53  
600 C71  C71  C 0 1 N N S 36.947 29.787 57.918 9.340  0.123  0.755  C71  600 54  
600 C72  C72  C 0 1 N N N 37.842 29.502 56.741 9.829  0.986  -0.410 C72  600 55  
600 C73  C73  C 0 1 N N N 38.225 29.614 55.340 11.200 1.573  -0.071 C73  600 56  
600 C74  C74  C 0 1 N N N 38.387 30.958 54.661 11.762 2.298  -1.295 C74  600 57  
600 C75  C75  C 0 1 N N N 39.511 28.783 55.198 11.058 2.563  1.088  C75  600 58  
600 H1   H1   H 0 1 N N N 20.657 31.950 48.838 -8.073 -3.764 -1.955 H1   600 59  
600 H2   H2   H 0 1 N N N 20.914 29.497 49.441 -6.652 -3.151 -3.869 H2   600 60  
600 H3   H3   H 0 1 N N N 22.853 28.702 50.788 -4.384 -2.271 -3.486 H3   600 61  
600 H5   H5   H 0 1 N N N 24.345 32.896 50.941 -4.957 -2.625 0.725  H5   600 62  
600 H6   H6   H 0 1 N N N 22.365 33.639 49.589 -7.227 -3.500 0.343  H6   600 63  
600 H10  H10  H 0 1 N N N 25.523 31.050 55.545 -2.898 1.095  0.706  H10  600 64  
600 H12  H12  H 0 1 N N N 21.782 30.447 53.301 -5.685 -0.172 -2.264 H12  600 65  
600 H13  H13  H 0 1 N N N 20.640 32.063 54.872 -7.472 1.075  -1.119 H13  600 66  
600 H15  H15  H 0 1 N N N 24.392 32.606 57.057 -4.685 2.347  1.848  H15  600 67  
600 H20  H20  H 0 1 N N N 28.207 29.761 51.725 -0.785 -0.608 -3.059 H20  600 68  
600 H22  H22  H 0 1 N N N 26.830 32.773 54.650 -0.426 -3.693 -0.134 H22  600 69  
600 H23  H23  H 0 1 N N N 28.942 32.507 55.924 1.856  -2.941 0.392  H23  600 70  
600 H25  H25  H 0 1 N N N 30.327 29.515 53.003 1.494  0.161  -2.541 H25  600 71  
600 H321 1H32 H 0 0 N N N 26.276 31.914 51.235 -2.337 -2.513 -3.008 H321 600 72  
600 H322 2H32 H 0 0 N N N 25.365 32.227 52.683 -2.235 -3.718 -1.702 H322 600 73  
600 H351 1H35 H 0 0 N N N 23.850 28.775 53.085 -2.120 0.036  -1.275 H351 600 74  
600 H352 2H35 H 0 0 N N N 25.352 29.176 53.834 -3.227 -0.312 -2.625 H352 600 75  
600 H40  H40  H 0 1 N N N 27.826 28.129 46.194 -2.281 -5.771 3.793  H40  600 76  
600 H41  H41  H 0 1 N N N 28.068 26.639 48.241 -1.959 -3.416 4.340  H41  600 77  
600 H44  H44  H 0 1 N N N 25.508 31.033 48.612 -3.173 -4.775 -0.257 H44  600 78  
600 H45  H45  H 0 1 N N N 26.520 30.334 46.368 -2.885 -6.456 1.510  H45  600 79  
600 H56  H56  H 0 1 N N N 22.111 31.618 60.088 -6.215 5.913  0.236  H56  600 80  
600 H57  H57  H 0 1 N N N 19.961 31.223 59.022 -6.950 3.529  -1.545 H57  600 81  
600 H61  H61  H 0 1 N N N 31.386 28.632 54.871 3.943  -2.864 -0.387 H61  600 82  
600 H62  H62  H 0 1 N N N 35.827 27.395 56.804 8.547  -2.452 0.752  H62  600 83  
600 H63  H63  H 0 1 N N N 33.600 27.320 55.667 6.307  -3.342 0.251  H63  600 84  
600 H69  H69  H 0 1 N N N 31.219 32.958 55.694 2.732  1.197  -1.011 H69  600 85  
600 H80  H80  H 0 1 N N N 33.742 34.445 58.815 5.442  2.895  1.549  H80  600 86  
600 H81  H81  H 0 1 N N N 33.235 35.477 56.654 6.809  3.887  -0.947 H81  600 87  
600 H761 1H76 H 0 0 N N N 35.991 27.844 59.202 10.516 -0.430 2.923  H761 600 88  
600 H762 2H76 H 0 0 N N N 36.560 28.323 60.837 9.188  -1.576 2.620  H762 600 89  
600 H763 3H76 H 0 0 N N N 35.434 29.344 59.881 10.877 -2.129 2.535  H763 600 90  
600 H71  H71  H 0 1 N N N 37.064 30.765 58.440 9.302  0.726  1.662  H71  600 91  
600 H721 1H72 H 0 0 N N N 37.826 28.389 56.805 9.908  0.372  -1.308 H721 600 92  
600 H722 2H72 H 0 0 N N N 38.799 29.859 57.188 9.120  1.795  -0.585 H722 600 93  
600 H73  H73  H 0 1 N N N 37.327 29.257 54.784 11.878 0.770  0.219  H73  600 94  
600 H741 1H74 H 0 0 N N N 39.110 31.558 55.261 11.781 1.615  -2.145 H741 600 95  
600 H742 2H74 H 0 0 N N N 38.680 31.044 53.589 11.131 3.154  -1.532 H742 600 96  
600 H743 3H74 H 0 0 N N N 37.439 31.528 54.802 12.774 2.640  -1.082 H743 600 97  
600 H751 1H75 H 0 0 N N N 39.406 27.731 55.551 10.658 2.046  1.960  H751 600 98  
600 H752 2H75 H 0 0 N N N 39.804 28.869 54.126 12.035 2.981  1.330  H752 600 99  
600 H753 3H75 H 0 0 N N N 40.318 29.080 55.908 10.381 3.366  0.798  H753 600 100 
# 
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 
600 C1  C2   DOUB Y N 1   
600 C1  C6   SING Y N 2   
600 C1  H1   SING N N 3   
600 C2  C3   SING Y N 4   
600 C2  H2   SING N N 5   
600 C3  C4   DOUB Y N 6   
600 C3  H3   SING N N 7   
600 C4  C5   SING Y N 8   
600 C4  C30  SING N N 9   
600 C5  C6   DOUB Y N 10  
600 C5  H5   SING N N 11  
600 C6  H6   SING N N 12  
600 C10 C11  DOUB Y N 13  
600 C10 C15  SING Y N 14  
600 C10 H10  SING N N 15  
600 C11 C12  SING Y N 16  
600 C11 C35  SING N N 17  
600 C12 C13  DOUB Y N 18  
600 C12 H12  SING N N 19  
600 C13 C14  SING Y N 20  
600 C13 H13  SING N N 21  
600 C14 C15  DOUB Y N 22  
600 C14 C52  SING N N 23  
600 C15 H15  SING N N 24  
600 C20 C21  DOUB Y N 25  
600 C20 C25  SING Y N 26  
600 C20 H20  SING N N 27  
600 C21 C22  SING Y N 28  
600 C21 C32  SING N N 29  
600 C22 C23  DOUB Y N 30  
600 C22 H22  SING N N 31  
600 C23 C24  SING Y N 32  
600 C23 H23  SING N N 33  
600 C24 C25  DOUB Y N 34  
600 C24 C68  SING N N 35  
600 C25 H25  SING N N 36  
600 C30 N31  SING N N 37  
600 C30 C32  SING N N 38  
600 C30 C35  SING N N 39  
600 N31 C43  SING Y N 40  
600 N31 N47  SING Y N 41  
600 C32 H321 SING N N 42  
600 C32 H322 SING N N 43  
600 C35 H351 SING N N 44  
600 C35 H352 SING N N 45  
600 C40 C41  DOUB Y N 46  
600 C40 C45  SING Y N 47  
600 C40 H40  SING N N 48  
600 C41 C42  SING Y N 49  
600 C41 H41  SING N N 50  
600 C42 C43  DOUB Y N 51  
600 C42 N46  SING Y N 52  
600 C43 C44  SING Y N 53  
600 C44 C45  DOUB Y N 54  
600 C44 H44  SING N N 55  
600 C45 H45  SING N N 56  
600 N46 N47  DOUB Y N 57  
600 C52 F53  SING N N 58  
600 C52 F54  SING N N 59  
600 C52 P55  SING N N 60  
600 P55 O56  SING N N 61  
600 P55 O57  SING N N 62  
600 P55 O58  DOUB N N 63  
600 O56 H56  SING N N 64  
600 O57 H57  SING N N 65  
600 C61 C64  DOUB Y N 66  
600 C61 C68  SING Y N 67  
600 C61 H61  SING N N 68  
600 C62 C63  DOUB Y N 69  
600 C62 C67  SING Y N 70  
600 C62 H62  SING N N 71  
600 C63 C64  SING Y N 72  
600 C63 H63  SING N N 73  
600 C64 C65  SING Y N 74  
600 C65 N66  SING Y N 75  
600 C65 C70  DOUB Y N 76  
600 N66 C67  DOUB Y N 77  
600 C67 C71  SING N N 78  
600 C68 C69  DOUB Y N 79  
600 C69 C70  SING Y N 80  
600 C69 H69  SING N N 81  
600 C70 P79  SING N N 82  
600 P79 O80  SING N N 83  
600 P79 O81  SING N N 84  
600 P79 O82  DOUB N N 85  
600 O80 H80  SING N N 86  
600 O81 H81  SING N N 87  
600 C76 O77  SING N N 88  
600 C76 H761 SING N N 89  
600 C76 H762 SING N N 90  
600 C76 H763 SING N N 91  
600 O77 C71  SING N N 92  
600 C71 C72  SING N N 93  
600 C71 H71  SING N N 94  
600 C72 C73  SING N N 95  
600 C72 H721 SING N N 96  
600 C72 H722 SING N N 97  
600 C73 C74  SING N N 98  
600 C73 C75  SING N N 99  
600 C73 H73  SING N N 100 
600 C74 H741 SING N N 101 
600 C74 H742 SING N N 102 
600 C74 H743 SING N N 103 
600 C75 H751 SING N N 104 
600 C75 H752 SING N N 105 
600 C75 H753 SING N N 106 
# 
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 
600 SMILES           ACDLabs              10.04 O=P(O)(O)c1c7nc(ccc7cc(c1)c2ccc(cc2)CC(c3ccccc3)(n5nnc4ccccc45)Cc6ccc(cc6)C(F)(F)P(=O)(O)O)C(OC)CC(C)C 
600 InChI            InChI                1.02b 
;InChI=1/C43H42F2N4O7P2/c1-28(2)23-39(56-3)37-22-19-32-24-33(25-40(41(32)46-37)57(50,51)52)31-17-13-29(14-18-31)26-42(34-9-5-4-6-10-34,49-38-12-8-7-11-36(38)47-48-49)27-30-15-20-35(21-16-30)43(44,45)58(53,54)55/h4-22,24-25,28,39H,23,26-27H2,1-3H3,(H2,50,51,52)(H2,53,54,55)/t39-,42+/m0/s1/f/h50-51,53-54H
;
600 InChIKey         InChI                1.02b USHZWXCUJLENMD-QHNFAEBUDB 
600 SMILES_CANONICAL CACTVS               3.341 CO[C@@H](CC(C)C)c1ccc2cc(cc(c2n1)[P](O)(O)=O)c3ccc(C[C@](Cc4ccc(cc4)C(F)(F)[P](O)(O)=O)(n5nnc6ccccc56)c7ccccc7)cc3 
600 SMILES           CACTVS               3.341 CO[CH](CC(C)C)c1ccc2cc(cc(c2n1)[P](O)(O)=O)c3ccc(C[C](Cc4ccc(cc4)C(F)(F)[P](O)(O)=O)(n5nnc6ccccc56)c7ccccc7)cc3 
600 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](c1ccc2cc(cc(c2n1)P(=O)(O)O)c3ccc(cc3)C[C@@](Cc4ccc(cc4)C(F)(F)P(=O)(O)O)(c5ccccc5)n6c7ccccc7nn6)OC 
600 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(c1ccc2cc(cc(c2n1)P(=O)(O)O)c3ccc(cc3)CC(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)(c5ccccc5)n6c7ccccc7nn6)OC 
# 
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 
600 "SYSTEMATIC NAME" ACDLabs              10.04 "(6-{4-[(2R)-2-(1H-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl]phenyl}-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-yl)phosphonic acid" 
600 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[4-[(2R)-2-(benzotriazol-1-yl)-3-[4-[2-[(1S)-1-methoxy-3-methyl-butyl]-8-phosphono-quinolin-6-yl]phenyl]-2-phenyl-propyl]phenyl]-difluoro-methyl]phosphonic acid" 
# 
