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 2020-06-17 _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 Y 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 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" 197 InChI InChI 1.03 "InChI=1S/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" 197 InChIKey InChI 1.03 WKTQBTSOHBKBRW-VMPREFPWSA-N # # 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 197 "Create component" 2003-06-20 RCSB 197 "Modify aromatic_flag" 2011-06-04 RCSB 197 "Modify descriptor" 2011-06-04 RCSB 197 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 197 _pdbx_chem_comp_synonyms.name RU82197 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##