data_GCR
# 
_chem_comp.id                                    GCR 
_chem_comp.name                                  GALLICHROME 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H44 Ga N9 O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-02-16 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        784.424 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GCR 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1EFD 
_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 
GCR C1   C1   C  0 1 N N N 24.057 3.291  33.615 24.057 3.291  33.615 C1   GCR 1  
GCR C2   C2   C  0 1 N N N 27.577 -1.212 30.692 27.577 -1.212 30.692 C2   GCR 2  
GCR C3   C3   C  0 1 N N N 24.744 8.069  31.853 24.744 8.069  31.853 C3   GCR 3  
GCR C4   C4   C  0 1 N N N 26.892 5.213  33.859 26.892 5.213  33.859 C4   GCR 4  
GCR C5   C5   C  0 1 N N N 25.977 0.296  32.788 25.977 0.296  32.788 C5   GCR 5  
GCR C6   C6   C  0 1 N N N 27.137 9.501  29.781 27.137 9.501  29.781 C6   GCR 6  
GCR C7   C7   C  0 1 N N N 28.558 3.805  31.532 28.558 3.805  31.532 C7   GCR 7  
GCR C8   C8   C  0 1 N N N 29.394 1.088  29.217 29.394 1.088  29.217 C8   GCR 8  
GCR C9   C9   C  0 1 N N N 24.689 5.370  27.905 24.689 5.370  27.905 C9   GCR 9  
GCR C10  C10  C  0 1 N N S 24.500 4.694  34.032 24.500 4.694  34.032 C10  GCR 10 
GCR C11  C11  C  0 1 N N S 27.040 -1.749 32.010 27.040 -1.749 32.010 C11  GCR 11 
GCR C13  C13  C  0 1 N N S 28.080 5.724  33.038 28.080 5.724  33.038 C13  GCR 12 
GCR C14  C14  C  0 1 N N N 24.708 1.014  33.133 24.708 1.014  33.133 C14  GCR 13 
GCR C16  C16  C  0 1 N N S 28.539 3.231  30.102 28.539 3.231  30.102 C16  GCR 14 
GCR C17  C17  C  0 1 N N N 29.525 -0.428 29.419 29.525 -0.428 29.419 C17  GCR 15 
GCR C18  C18  C  0 1 N N N 23.380 5.717  33.828 23.380 5.717  33.828 C18  GCR 16 
GCR C21  C21  C  0 1 N N N 27.954 7.250  32.855 27.954 7.250  32.855 C21  GCR 17 
GCR C24  C24  C  0 1 N N N 27.205 3.519  29.404 27.205 3.519  29.404 C24  GCR 18 
GCR C25  C25  C  0 1 N N N 23.694 7.090  34.384 23.694 7.090  34.384 C25  GCR 19 
GCR C27  C27  C  0 1 N N N 29.169 7.961  32.204 29.169 7.961  32.204 C27  GCR 20 
GCR C29  C29  C  0 1 N N N 25.985 2.765  29.937 25.985 2.765  29.937 C29  GCR 21 
GCR C30  C30  C  0 1 N N N 23.089 8.232  33.567 23.089 8.232  33.567 C30  GCR 22 
GCR C32  C32  C  0 1 N N N 29.153 8.166  30.661 29.153 8.166  30.661 C32  GCR 23 
GCR C34  C34  C  0 1 N N N 24.694 3.151  29.209 24.694 3.151  29.209 C34  GCR 24 
GCR C35  C35  C  0 1 N N N 27.821 10.878 29.635 27.821 10.878 29.635 C35  GCR 25 
GCR C36  C36  C  0 1 N N N 25.104 7.358  29.967 25.104 7.358  29.967 C36  GCR 26 
GCR C37  C37  C  0 1 N N N 24.810 4.758  26.493 24.810 4.758  26.493 C37  GCR 27 
GCR C38  C38  C  0 1 N N N ?      ?      ?      0.000  0.000  0.000  C38  GCR 28 
GCR GA   GA   GA 0 0 N N N 21.086 8.530  31.117 21.086 8.530  31.117 GA   GCR 29 
GCR N1   N1   N  0 1 N N N 25.693 5.124  33.267 25.693 5.124  33.267 N1   GCR 30 
GCR N2   N2   N  0 1 N N N 25.871 -0.996 32.453 25.871 -0.996 32.453 N2   GCR 31 
GCR N3   N3   N  0 1 N N N 28.121 5.069  31.707 28.121 5.069  31.707 N3   GCR 32 
GCR N4   N4   N  0 1 N N N 28.750 1.777  30.170 28.750 1.777  30.170 N4   GCR 33 
GCR N5   N5   N  0 1 N N N 23.384 8.131  32.121 23.384 8.131  32.121 N5   GCR 34 
GCR N6   N6   N  0 1 N N N 27.815 8.372  30.071 27.815 8.372  30.071 N6   GCR 35 
GCR N7   N7   N  0 1 N N N 25.003 2.392  33.473 25.003 2.392  33.473 N7   GCR 36 
GCR N8   N8   N  0 1 N N N 24.594 4.609  29.024 24.594 4.609  29.024 N8   GCR 37 
GCR N9   N9   N  0 1 N N N 28.896 -0.942 30.637 28.896 -0.942 30.637 N9   GCR 38 
GCR O1   O1   O  0 1 N N N 22.879 3.035  33.419 22.879 3.035  33.419 O1   GCR 39 
GCR O2   O2   O  0 1 N N N 26.796 -1.018 29.756 26.796 -1.018 29.756 O2   GCR 40 
GCR O3   O3   O  0 1 N N N 23.079 7.984  29.902 23.079 7.984  29.902 O3   GCR 41 
GCR O4   O4   O  0 1 N N N 27.064 4.918  35.042 27.064 4.918  35.042 O4   GCR 42 
GCR O5   O5   O  0 1 N N N 27.046 0.916  32.770 27.046 0.916  32.770 O5   GCR 43 
GCR O6   O6   O  0 1 N N N 25.963 9.353  29.271 25.963 9.353  29.271 O6   GCR 44 
GCR O7   O7   O  0 1 N N N 28.958 3.102  32.466 28.958 3.102  32.466 O7   GCR 45 
GCR O8   O8   O  0 1 N N N 24.600 6.647  28.038 24.600 6.647  28.038 O8   GCR 46 
GCR O10  O10  O  0 1 N N N 22.548 8.090  31.054 22.548 8.090  31.054 O10  GCR 47 
GCR O11  O11  O  0 1 N N N 27.188 7.171  29.770 27.188 7.171  29.770 O11  GCR 48 
GCR O14  O14  O  0 1 N N N 24.378 5.262  30.211 24.378 5.262  30.211 O14  GCR 49 
GCR O17  O17  O  0 1 N N N 29.864 1.624  28.211 29.864 1.624  28.211 O17  GCR 50 
GCR O18  O18  O  0 1 N N N ?      ?      ?      0.000  0.000  0.000  O18  GCR 51 
GCR H10  H10  H  0 1 N N N 24.750 4.646  35.102 24.750 4.646  35.102 H10  GCR 52 
GCR H11  H11  H  0 1 N N N 27.658 -2.264 32.760 27.658 -2.264 32.760 H11  GCR 53 
GCR H13  H13  H  0 1 N N N 29.009 5.484  33.575 29.009 5.484  33.575 H13  GCR 54 
GCR H141 H141 H  0 0 N N N 24.027 0.989  32.269 24.028 0.989  32.269 H141 GCR 55 
GCR H142 H142 H  0 0 N N N 24.232 0.520  33.993 24.232 0.520  33.993 H142 GCR 56 
GCR H16  H16  H  0 1 N N N 29.340 3.711  29.520 29.340 3.711  29.520 H16  GCR 57 
GCR H171 H171 H  0 0 N N N 29.047 -0.923 28.561 29.047 -0.923 28.561 H171 GCR 58 
GCR H172 H172 H  0 0 N N N 30.601 -0.639 29.510 30.601 -0.640 29.510 H172 GCR 59 
GCR H181 H181 H  0 0 N N N 23.206 5.820  32.747 23.206 5.819  32.747 H181 GCR 60 
GCR H182 H182 H  0 0 N N N 22.500 5.343  34.372 22.500 5.343  34.372 H182 GCR 61 
GCR H211 H211 H  0 0 N N N 27.083 7.432  32.208 27.083 7.432  32.208 H211 GCR 62 
GCR H212 H212 H  0 0 N N N 27.870 7.668  33.869 27.871 7.668  33.869 H212 GCR 63 
GCR H241 H241 H  0 0 N N N 27.001 4.594  29.520 27.001 4.594  29.520 H241 GCR 64 
GCR H242 H242 H  0 0 N N N 27.334 3.181  28.365 27.333 3.181  28.365 H242 GCR 65 
GCR H251 H251 H  0 0 N N N 23.289 7.147  35.405 23.289 7.147  35.405 H251 GCR 66 
GCR H252 H252 H  0 0 N N N 24.787 7.211  34.354 24.787 7.211  34.354 H252 GCR 67 
GCR H271 H271 H  0 0 N N N 29.230 8.962  32.656 29.230 8.962  32.656 H271 GCR 68 
GCR H272 H272 H  0 0 N N N 30.020 7.289  32.389 30.020 7.289  32.389 H272 GCR 69 
GCR H291 H291 H  0 0 N N N 26.154 1.687  29.799 26.154 1.687  29.799 H291 GCR 70 
GCR H292 H292 H  0 0 N N N 25.864 3.028  30.998 25.864 3.028  30.998 H292 GCR 71 
GCR H301 H301 H  0 0 N N N 21.997 8.210  33.699 21.997 8.210  33.699 H301 GCR 72 
GCR H302 H302 H  0 0 N N N 23.535 9.170  33.930 23.535 9.170  33.930 H302 GCR 73 
GCR H321 H321 H  0 0 N N N 29.757 9.057  30.437 29.757 9.057  30.437 H321 GCR 74 
GCR H322 H322 H  0 0 N N N 29.546 7.238  30.221 29.546 7.238  30.221 H322 GCR 75 
GCR H341 H341 H  0 0 N N N 24.686 2.667  28.221 24.686 2.667  28.221 H341 GCR 76 
GCR H342 H342 H  0 0 N N N 23.840 2.820  29.819 23.840 2.820  29.819 H342 GCR 77 
GCR H351 H351 H  0 0 N N N 27.984 11.315 30.631 27.984 11.315 30.631 H351 GCR 78 
GCR H352 H352 H  0 0 N N N 28.789 10.755 29.127 28.789 10.755 29.127 H352 GCR 79 
GCR H353 H353 H  0 0 N N N 27.178 11.546 29.043 27.178 11.546 29.043 H353 GCR 80 
GCR H361 H361 H  0 0 N N N 25.169 8.201  29.263 25.169 8.201  29.263 H361 GCR 81 
GCR H362 H362 H  0 0 N N N 26.053 6.801  29.960 26.053 6.801  29.960 H362 GCR 82 
GCR H363 H363 H  0 0 N N N 24.284 6.690  29.665 24.284 6.690  29.665 H363 GCR 83 
GCR H371 H371 H  0 0 N N N 24.839 5.564  25.745 24.839 5.564  25.745 H371 GCR 84 
GCR H372 H372 H  0 0 N N N 25.734 4.165  26.429 25.734 4.165  26.429 H372 GCR 85 
GCR H373 H373 H  0 0 N N N 23.943 4.109  26.299 23.943 4.109  26.299 H373 GCR 86 
GCR H381 H381 H  0 0 N N N -0.718 0.046  -0.851 -0.718 0.046  -0.851 H381 GCR 87 
GCR H382 H382 H  0 0 N N N -0.718 0.046  -0.851 -0.718 0.046  -0.851 H382 GCR 88 
GCR HN1  HN1  H  0 1 N N N 25.603 5.351  32.297 25.603 5.351  32.297 HN1  GCR 89 
GCR HN2  HN2  H  0 1 N N N 24.981 -1.450 32.507 24.982 -1.450 32.507 HN2  GCR 90 
GCR HN3  HN3  H  0 1 N N N 27.812 5.585  30.908 27.812 5.585  30.908 HN3  GCR 91 
GCR HN4  HN4  H  0 1 N N N 28.397 1.280  30.963 28.397 1.280  30.963 HN4  GCR 92 
GCR HN7  HN7  H  0 1 N N N 25.956 2.666  33.603 25.956 2.666  33.603 HN7  GCR 93 
GCR HN9  HN9  H  0 1 N N N 29.459 -1.097 31.449 29.459 -1.097 31.449 HN9  GCR 94 
GCR H18  H18  H  0 1 N N N -0.612 0.039  -0.725 -0.612 0.039  -0.725 H18  GCR 95 
# 
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 
GCR C1  C10  SING N N 1   
GCR C1  N7   SING N N 2   
GCR C1  O1   DOUB N N 3   
GCR C2  C11  SING N N 4   
GCR C2  N9   SING N N 5   
GCR C2  O2   DOUB N N 6   
GCR C3  C36  SING N N 7   
GCR C3  N5   SING N N 8   
GCR C3  O3   DOUB N N 9   
GCR C4  C13  SING N N 10  
GCR C4  N1   SING N N 11  
GCR C4  O4   DOUB N N 12  
GCR C5  C14  SING N N 13  
GCR C5  N2   SING N N 14  
GCR C5  O5   DOUB N N 15  
GCR C6  C35  SING N N 16  
GCR C6  N6   SING N N 17  
GCR C6  O6   DOUB N N 18  
GCR C7  C16  SING N N 19  
GCR C7  N3   SING N N 20  
GCR C7  O7   DOUB N N 21  
GCR C8  C17  SING N N 22  
GCR C8  N4   SING N N 23  
GCR C8  O17  DOUB N N 24  
GCR C9  C37  SING N N 25  
GCR C9  N8   SING N N 26  
GCR C9  O8   DOUB N N 27  
GCR C10 C18  SING N N 28  
GCR C10 N1   SING N N 29  
GCR C10 H10  SING N N 30  
GCR C11 C38  SING N N 31  
GCR C11 N2   SING N N 32  
GCR C11 H11  SING N N 33  
GCR C13 C21  SING N N 34  
GCR C13 N3   SING N N 35  
GCR C13 H13  SING N N 36  
GCR C14 N7   SING N N 37  
GCR C14 H141 SING N N 38  
GCR C14 H142 SING N N 39  
GCR C16 C24  SING N N 40  
GCR C16 N4   SING N N 41  
GCR C16 H16  SING N N 42  
GCR C17 N9   SING N N 43  
GCR C17 H171 SING N N 44  
GCR C17 H172 SING N N 45  
GCR C18 C25  SING N N 46  
GCR C18 H181 SING N N 47  
GCR C18 H182 SING N N 48  
GCR C21 C27  SING N N 49  
GCR C21 H211 SING N N 50  
GCR C21 H212 SING N N 51  
GCR C24 C29  SING N N 52  
GCR C24 H241 SING N N 53  
GCR C24 H242 SING N N 54  
GCR C25 C30  SING N N 55  
GCR C25 H251 SING N N 56  
GCR C25 H252 SING N N 57  
GCR C27 C32  SING N N 58  
GCR C27 H271 SING N N 59  
GCR C27 H272 SING N N 60  
GCR C29 C34  SING N N 61  
GCR C29 H291 SING N N 62  
GCR C29 H292 SING N N 63  
GCR C30 N5   SING N N 64  
GCR C30 H301 SING N N 65  
GCR C30 H302 SING N N 66  
GCR C32 N6   SING N N 67  
GCR C32 H321 SING N N 68  
GCR C32 H322 SING N N 69  
GCR C34 N8   SING N N 70  
GCR C34 H341 SING N N 71  
GCR C34 H342 SING N N 72  
GCR C35 H351 SING N N 73  
GCR C35 H352 SING N N 74  
GCR C35 H353 SING N N 75  
GCR C36 H361 SING N N 76  
GCR C36 H362 SING N N 77  
GCR C36 H363 SING N N 78  
GCR C37 H371 SING N N 79  
GCR C37 H372 SING N N 80  
GCR C37 H373 SING N N 81  
GCR C38 O18  SING N N 82  
GCR C38 H381 SING N N 83  
GCR C38 H382 SING N N 84  
GCR GA  O3   SING N N 85  
GCR GA  O6   SING N N 86  
GCR GA  O8   SING N N 87  
GCR GA  O10  SING N N 88  
GCR GA  O11  SING N N 89  
GCR GA  O14  SING N N 90  
GCR N1  HN1  SING N N 91  
GCR N2  HN2  SING N N 92  
GCR N3  HN3  SING N N 93  
GCR N4  HN4  SING N N 94  
GCR N5  O10  SING N N 95  
GCR N6  O11  SING N N 96  
GCR N7  HN7  SING N N 97  
GCR N8  O14  SING N N 98  
GCR N9  HN9  SING N N 99  
GCR O18 H18  SING N N 100 
# 
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 
GCR InChI            InChI                1.02b 
;InChI=1/C28H44N9O13.Ga/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/q-3;+3/t19-,20-,21-,22?;/m0./s1/f/h29-34H;/rC28H44GaN9O13/c1-16-36-10-4-7-19-25(42)30-14-24(41)33-22(15-39)26(43)31-13-23(40)32-20-8-5-11-37-17(2)47-29(46-16,49-36,50-37)48-18(3)38(51-29)12-6-9-21(28(45)34-19)35-27(20)44/h19-22,39H,4-15H2,1-3H3,(H,30,42)(H,31,43)(H,32,40)(H,33,41)(H,34,45)(H,35,44)/t19-,20-,21-,22?/m0/s1/f/h30-35H
;
GCR InChIKey         InChI                1.02b BEDMDXBTNSVNGS-DOVUJUESDM 
GCR SMILES_CANONICAL CACTVS               3.341 CC1=O|[Ga]2|345|O=C(C)N(CCC[C@@H]6NC(=O)[C@H](CCCN(O2)C(=O|3)C)NC(=O)[C@H](CCCN1O4)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC6=O)O5 
GCR SMILES           CACTVS               3.341 CC1=O|[Ga]2|345|O=C(C)N(CCC[CH]6NC(=O)[CH](CCCN(O2)C(=O|3)C)NC(=O)[CH](CCCN1O4)NC(=O)CNC(=O)[CH](CO)NC(=O)CNC6=O)O5 
GCR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=O[Ga]2345O=C(N(O2)CCC[C@H]6C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCN1O3)C(=O)N[C@@H](CCCN(O4)C(=O5)C)C(=O)N6)CO)C 
GCR SMILES           "OpenEye OEToolkits" 1.5.0 CC1=O[Ga]2345O=C(N(O2)CCCC6C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CCCN1O3)C(=O)NC(CCCN(O4)C(=O5)C)C(=O)N6)CO)C 
# 
