data_197
# 
_chem_comp.id                                    197 
_chem_comp.name                                  "4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-FORMYL-BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H33 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         RU82197 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-20 
_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                        555.621 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     197 
_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        1O4A 
_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 
197 C1   C1   C 0 1 Y N N 19.765 25.716 18.033 0.309  0.831  -2.935 C1   197 1  
197 C2   C2   C 0 1 Y N N 19.112 26.400 16.976 0.501  0.666  -4.294 C2   197 2  
197 C3   C3   C 0 1 Y N N 17.676 26.362 16.822 -0.223 -0.297 -4.988 C3   197 3  
197 C4   C4   C 0 1 Y N N 16.949 25.568 17.760 -1.152 -1.101 -4.296 C4   197 4  
197 C5   C5   C 0 1 Y N N 17.595 24.947 18.881 -1.327 -0.923 -2.924 C5   197 5  
197 C6   C6   C 0 1 Y N N 18.991 25.023 19.009 -0.602 0.043  -2.255 C6   197 6  
197 C7   C7   C 0 1 N N N 19.677 24.367 20.190 -0.800 0.235  -0.773 C7   197 7  
197 C8   C8   C 0 1 N N S 19.297 25.039 21.516 -1.902 1.270  -0.536 C8   197 8  
197 C9   C9   C 0 1 N N N 20.057 24.325 22.596 -2.100 1.462  0.944  C9   197 9  
197 N10  N10  N 0 1 N N N 19.348 23.298 23.115 -2.986 0.697  1.611  N10  197 10 
197 N11  N11  N 0 1 N N N 19.728 26.450 21.574 -1.515 2.544  -1.147 N11  197 11 
197 C12  C12  C 0 1 N N N 18.877 27.474 21.600 -0.391 3.169  -0.747 C12  197 12 
197 C13  C13  C 0 1 N N N 19.667 28.780 21.421 0.006  4.480  -1.375 C13  197 13 
197 O14  O14  O 0 1 N N N 17.642 27.415 21.607 0.301  2.677  0.118  O14  197 14 
197 O15  O15  O 0 1 N N N 21.211 24.665 22.941 -1.461 2.306  1.537  O15  197 15 
197 C16  C16  C 0 1 N N S 20.004 22.329 23.943 -3.179 0.884  3.051  C16  197 16 
197 C17  C17  C 0 1 N N N 18.888 21.463 24.538 -4.481 0.209  3.488  C17  197 17 
197 C18  C18  C 0 1 N N N 19.424 20.853 25.820 -4.726 -1.056 2.687  C18  197 18 
197 C19  C19  C 0 1 N N N 20.595 19.908 25.825 -3.718 -2.157 2.959  C19  197 19 
197 C20  C20  C 0 1 N N N 21.942 20.458 25.340 -2.328 -1.760 2.458  C20  197 20 
197 N21  N21  N 0 1 N N N 22.039 20.701 23.889 -1.646 -0.997 3.516  N21  197 21 
197 C22  C22  C 0 1 N N N 21.154 21.513 23.134 -2.028 0.251  3.805  C22  197 22 
197 C23  C23  C 0 1 N N N 23.034 19.831 23.204 -0.539 -1.607 4.255  C23  197 23 
197 C24  C24  C 0 1 Y N N 22.441 18.494 22.966 0.759  -1.309 3.551  C24  197 24 
197 O25  O25  O 0 1 N N N 21.183 21.618 21.897 -1.456 0.872  4.675  O25  197 25 
197 C46  C46  C 0 1 Y N N 22.984 17.285 23.573 1.235  -2.179 2.586  C46  197 26 
197 C47  C47  C 0 1 Y N N 22.353 15.997 23.382 2.421  -1.909 1.935  C47  197 27 
197 C48  C48  C 0 1 Y N N 21.169 15.980 22.569 3.145  -0.763 2.258  C48  197 28 
197 C49  C49  C 0 1 Y N N 20.636 17.175 21.984 2.664  0.106  3.234  C49  197 29 
197 C50  C50  C 0 1 Y N N 21.265 18.454 22.163 1.474  -0.170 3.875  C50  197 30 
197 C55  C55  C 0 1 Y N N 20.427 14.722 22.257 4.424  -0.469 1.564  C55  197 31 
197 C56  C56  C 0 1 Y N N 21.172 13.533 22.060 4.734  0.836  1.192  C56  197 32 
197 C57  C57  C 0 1 Y N N 20.494 12.336 21.759 5.928  1.104  0.553  C57  197 33 
197 C58  C58  C 0 1 Y N N 19.067 12.376 21.670 6.810  0.077  0.271  C58  197 34 
197 C59  C59  C 0 1 Y N N 18.311 13.595 21.911 6.504  -1.222 0.633  C59  197 35 
197 C60  C60  C 0 1 Y N N 19.009 14.768 22.186 5.316  -1.500 1.278  C60  197 36 
197 C68  C68  C 0 1 N N N 17.058 27.210 15.736 -0.021 -0.477 -6.442 C68  197 37 
197 O69  O69  O 0 1 N N N 17.584 27.488 14.720 0.775  0.369  -7.121 O69  197 38 
197 O70  O70  O 0 1 N N N 15.857 27.658 15.851 -0.574 -1.388 -7.023 O70  197 39 
197 C71  C71  C 0 1 N N N 15.532 25.491 17.784 -1.927 -2.125 -5.016 C71  197 40 
197 O72  O72  O 0 1 N N N 14.867 26.629 18.207 -2.777 -2.764 -4.433 O72  197 41 
197 H1   H1   H 0 1 N N N 20.866 25.722 18.095 0.874  1.580  -2.400 H1   197 42 
197 H2   H2   H 0 1 N N N 19.730 26.970 16.262 1.214  1.286  -4.818 H2   197 43 
197 H5   H5   H 0 1 N N N 17.015 24.408 19.648 -2.037 -1.535 -2.387 H5   197 44 
197 H71A 1H7  H 0 0 N N N 19.475 23.270 20.218 0.129  0.586  -0.325 H71A 197 45 
197 H72  2H7  H 0 1 N N N 20.783 24.338 20.052 -1.087 -0.712 -0.319 H72  197 46 
197 H8   H8   H 0 1 N N N 18.188 24.994 21.627 -2.832 0.919  -0.984 H8   197 47 
197 H10  H10  H 0 1 N N N 18.354 23.255 22.890 -3.497 0.022  1.137  H10  197 48 
197 H11  H11  H 0 1 N N N 20.704 26.744 21.598 -2.069 2.937  -1.840 H11  197 49 
197 H131 1H13 H 0 0 N N N 18.954 29.637 21.442 0.936  4.831  -0.927 H131 197 50 
197 H132 2H13 H 0 0 N N N 20.486 28.888 22.169 0.149  4.341  -2.447 H132 197 51 
197 H133 3H13 H 0 0 N N N 20.297 28.773 20.501 -0.779 5.217  -1.207 H133 197 52 
197 H16  H16  H 0 1 N N N 20.581 22.800 24.772 -3.224 1.949  3.279  H16  197 53 
197 H171 1H17 H 0 0 N N N 17.934 22.022 24.686 -5.312 0.898  3.334  H171 197 54 
197 H172 2H17 H 0 0 N N N 18.498 20.701 23.822 -4.417 -0.042 4.547  H172 197 55 
197 H181 1H18 H 0 0 N N N 19.657 21.687 26.521 -4.693 -0.808 1.626  H181 197 56 
197 H182 2H18 H 0 0 N N N 18.575 20.345 26.335 -5.722 -1.430 2.923  H182 197 57 
197 H191 1H19 H 0 0 N N N 20.717 19.474 26.845 -4.036 -3.067 2.450  H191 197 58 
197 H192 2H19 H 0 0 N N N 20.336 18.994 25.241 -3.672 -2.345 4.032  H192 197 59 
197 H201 1H20 H 0 0 N N N 22.201 21.385 25.901 -2.423 -1.143 1.565  H201 197 60 
197 H202 2H20 H 0 0 N N N 22.770 19.789 25.672 -1.753 -2.657 2.226  H202 197 61 
197 H231 1H23 H 0 0 N N N 23.422 20.292 22.266 -0.507 -1.197 5.265  H231 197 62 
197 H232 2H23 H 0 0 N N N 23.996 19.771 23.763 -0.686 -2.686 4.305  H232 197 63 
197 H46  H46  H 0 1 N N N 23.894 17.346 24.192 0.673  -3.067 2.337  H46  197 64 
197 H47  H47  H 0 1 N N N 22.754 15.074 23.833 2.790  -2.586 1.179  H47  197 65 
197 H49  H49  H 0 1 N N N 19.716 17.108 21.379 3.221  0.996  3.488  H49  197 66 
197 H50  H50  H 0 1 N N N 20.860 19.370 21.701 1.099  0.503  4.632  H50  197 67 
197 H56  H56  H 0 1 N N N 22.272 13.539 22.140 4.046  1.639  1.411  H56  197 68 
197 H57  H57  H 0 1 N N N 21.059 11.402 21.599 6.171  2.117  0.269  H57  197 69 
197 H58  H58  H 0 1 N N N 18.536 11.444 21.409 7.740  0.290  -0.233 H58  197 70 
197 H59  H59  H 0 1 N N N 17.208 13.629 21.885 7.197  -2.021 0.410  H59  197 71 
197 H60  H60  H 0 1 N N N 18.453 15.708 22.343 5.079  -2.515 1.561  H60  197 72 
197 H69  H69  H 0 1 N N N 17.195 28.021 14.036 0.908  0.252  -8.071 H69  197 73 
197 H71  H71  H 0 1 N N N 14.972 24.587 17.487 -1.738 -2.308 -6.064 H71  197 74 
# 
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 
197 C1  C2   SING Y N 1  
197 C1  C6   DOUB Y N 2  
197 C1  H1   SING N N 3  
197 C2  C3   DOUB Y N 4  
197 C2  H2   SING N N 5  
197 C3  C4   SING Y N 6  
197 C3  C68  SING N N 7  
197 C4  C5   DOUB Y N 8  
197 C4  C71  SING N N 9  
197 C5  C6   SING Y N 10 
197 C5  H5   SING N N 11 
197 C6  C7   SING N N 12 
197 C7  C8   SING N N 13 
197 C7  H71A SING N N 14 
197 C7  H72  SING N N 15 
197 C8  C9   SING N N 16 
197 C8  N11  SING N N 17 
197 C8  H8   SING N N 18 
197 C9  N10  SING N N 19 
197 C9  O15  DOUB N N 20 
197 N10 C16  SING N N 21 
197 N10 H10  SING N N 22 
197 N11 C12  SING N N 23 
197 N11 H11  SING N N 24 
197 C12 C13  SING N N 25 
197 C12 O14  DOUB N N 26 
197 C13 H131 SING N N 27 
197 C13 H132 SING N N 28 
197 C13 H133 SING N N 29 
197 C16 C17  SING N N 30 
197 C16 C22  SING N N 31 
197 C16 H16  SING N N 32 
197 C17 C18  SING N N 33 
197 C17 H171 SING N N 34 
197 C17 H172 SING N N 35 
197 C18 C19  SING N N 36 
197 C18 H181 SING N N 37 
197 C18 H182 SING N N 38 
197 C19 C20  SING N N 39 
197 C19 H191 SING N N 40 
197 C19 H192 SING N N 41 
197 C20 N21  SING N N 42 
197 C20 H201 SING N N 43 
197 C20 H202 SING N N 44 
197 N21 C22  SING N N 45 
197 N21 C23  SING N N 46 
197 C22 O25  DOUB N N 47 
197 C23 C24  SING N N 48 
197 C23 H231 SING N N 49 
197 C23 H232 SING N N 50 
197 C24 C46  SING Y N 51 
197 C24 C50  DOUB Y N 52 
197 C46 C47  DOUB Y N 53 
197 C46 H46  SING N N 54 
197 C47 C48  SING Y N 55 
197 C47 H47  SING N N 56 
197 C48 C49  DOUB Y N 57 
197 C48 C55  SING N N 58 
197 C49 C50  SING Y N 59 
197 C49 H49  SING N N 60 
197 C50 H50  SING N N 61 
197 C55 C56  SING Y N 62 
197 C55 C60  DOUB Y N 63 
197 C56 C57  DOUB Y N 64 
197 C56 H56  SING N N 65 
197 C57 C58  SING Y N 66 
197 C57 H57  SING N N 67 
197 C58 C59  DOUB Y N 68 
197 C58 H58  SING N N 69 
197 C59 C60  SING Y N 70 
197 C59 H59  SING N N 71 
197 C60 H60  SING N N 72 
197 C68 O69  SING N N 73 
197 C68 O70  DOUB N N 74 
197 O69 H69  SING N N 75 
197 C71 O72  DOUB N N 76 
197 C71 H71  SING N N 77 
# 
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 
197 SMILES           ACDLabs              10.04 O=Cc1cc(ccc1C(=O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4 
197 InChI            InChI                1.02b 
InChI=1/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)/t28-,29-/m0/s1/f/h33-34,40H 
197 InChIKey         InChI                1.02b WKTQBTSOHBKBRW-QSIOHXENDC 
197 SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@@H](Cc1ccc(C(O)=O)c(C=O)c1)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O 
197 SMILES           CACTVS               3.341 CC(=O)N[CH](Cc1ccc(C(O)=O)c(C=O)c1)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O 
197 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H](Cc1ccc(c(c1)C=O)C(=O)O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4 
197 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC(Cc1ccc(c(c1)C=O)C(=O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4 
# 
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 
197 "SYSTEMATIC NAME" ACDLabs              10.04 "4-[(2S)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxopropyl]-2-formylbenzoic acid"    
197 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-methanoyl-benzoic acid" 
# 
