data_8OY # _chem_comp.id 8OY _chem_comp.name "4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-(phenylamino)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H27 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-23 _chem_comp.pdbx_modified_date 2017-03-03 _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 429.511 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8OY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5UR3 _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 8OY O01 O1 O 0 1 N N N -32.125 -16.760 -41.589 0.052 -3.459 0.586 O01 8OY 1 8OY C02 C1 C 0 1 N N N -30.980 -16.795 -41.414 -0.557 -2.531 0.092 C02 8OY 2 8OY C03 C2 C 0 1 Y N N -30.037 -15.621 -41.514 -2.037 -2.566 0.028 C03 8OY 3 8OY N04 N1 N 0 1 Y N N -28.738 -15.893 -41.354 -2.697 -1.549 -0.513 N04 8OY 4 8OY C05 C3 C 0 1 Y N N -27.842 -14.963 -41.405 -4.010 -1.542 -0.590 C05 8OY 5 8OY C06 C4 C 0 1 N N N -26.372 -15.248 -41.269 -4.711 -0.363 -1.214 C06 8OY 6 8OY C07 C5 C 0 1 N N N -25.639 -15.165 -42.641 -4.275 0.923 -0.506 C07 8OY 7 8OY C08 C6 C 0 1 N N N -24.373 -15.976 -42.491 -4.889 2.130 -1.218 C08 8OY 8 8OY C09 C7 C 0 1 N N N -23.545 -16.100 -43.765 -4.453 3.415 -0.511 C09 8OY 9 8OY C10 C8 C 0 1 N N N -24.315 -16.203 -45.056 -4.930 3.383 0.942 C10 8OY 10 8OY C11 C9 C 0 1 N N N -25.702 -15.599 -45.142 -4.316 2.176 1.654 C11 8OY 11 8OY C12 C10 C 0 1 N N N -26.458 -15.636 -43.800 -4.751 0.891 0.947 C12 8OY 12 8OY C13 C11 C 0 1 Y N N -28.254 -13.659 -41.545 -4.757 -2.603 -0.105 C13 8OY 13 8OY C14 C12 C 0 1 Y N N -29.572 -13.374 -41.698 -4.108 -3.685 0.468 C14 8OY 14 8OY C15 C13 C 0 1 Y N N -30.523 -14.355 -41.687 -2.724 -3.669 0.531 C15 8OY 15 8OY N16 N2 N 0 1 N N N -30.280 -17.929 -40.934 0.113 -1.467 -0.393 N16 8OY 16 8OY C17 C14 C 0 1 Y N N -30.836 -19.232 -40.625 1.498 -1.390 -0.249 C17 8OY 17 8OY C18 C15 C 0 1 Y N N -32.100 -19.599 -41.026 2.263 -2.550 -0.271 C18 8OY 18 8OY C19 C16 C 0 1 Y N N -32.589 -20.836 -40.714 3.632 -2.480 -0.130 C19 8OY 19 8OY C20 C17 C 0 1 Y N N -31.841 -21.684 -39.920 4.255 -1.240 0.036 C20 8OY 20 8OY C21 C18 C 0 1 N N N -32.417 -23.058 -39.550 5.720 -1.165 0.187 C21 8OY 21 8OY O22 O2 O 0 1 N N N -33.561 -23.421 -39.877 6.262 -0.086 0.331 O22 8OY 22 8OY O23 O3 O 0 1 N N N -31.734 -23.827 -38.884 6.459 -2.292 0.164 O23 8OY 23 8OY C24 C19 C 0 1 Y N N -30.597 -21.302 -39.459 3.489 -0.072 0.059 C24 8OY 24 8OY C25 C20 C 0 1 Y N N -30.081 -20.060 -39.825 2.115 -0.147 -0.089 C25 8OY 25 8OY N26 N3 N 0 1 N N N -28.775 -19.677 -39.337 1.344 1.021 -0.072 N26 8OY 26 8OY C27 C21 C 0 1 Y N N -27.612 -19.595 -40.178 1.969 2.270 -0.068 C27 8OY 27 8OY C28 C22 C 0 1 Y N N -27.744 -19.670 -41.538 3.078 2.497 -0.874 C28 8OY 28 8OY C29 C23 C 0 1 Y N N -26.642 -19.609 -42.407 3.689 3.735 -0.872 C29 8OY 29 8OY C30 C24 C 0 1 Y N N -25.405 -19.460 -41.816 3.200 4.749 -0.069 C30 8OY 30 8OY C31 C25 C 0 1 Y N N -25.298 -19.376 -40.449 2.096 4.527 0.735 C31 8OY 31 8OY C32 C26 C 0 1 Y N N -26.383 -19.443 -39.591 1.480 3.291 0.738 C32 8OY 32 8OY H061 H1 H 0 0 N N N -26.242 -16.259 -40.856 -4.450 -0.302 -2.270 H061 8OY 33 8OY H062 H2 H 0 0 N N N -25.928 -14.512 -40.583 -5.789 -0.486 -1.112 H062 8OY 34 8OY H071 H3 H 0 0 N N N -25.361 -14.115 -42.811 -3.188 1.000 -0.531 H071 8OY 35 8OY H082 H4 H 0 0 N N N -24.651 -16.988 -42.162 -4.550 2.152 -2.254 H082 8OY 36 8OY H081 H5 H 0 0 N N N -23.749 -15.499 -41.721 -5.976 2.052 -1.194 H081 8OY 37 8OY H091 H6 H 0 0 N N N -22.923 -17.002 -43.673 -3.366 3.492 -0.536 H091 8OY 38 8OY H092 H7 H 0 0 N N N -22.897 -15.213 -43.831 -4.891 4.274 -1.018 H092 8OY 39 8OY H101 H8 H 0 0 N N N -24.417 -17.274 -45.284 -4.619 4.299 1.446 H101 8OY 40 8OY H102 H9 H 0 0 N N N -23.705 -15.719 -45.833 -6.017 3.306 0.967 H102 8OY 41 8OY H112 H10 H 0 0 N N N -25.609 -14.551 -45.463 -3.229 2.254 1.630 H112 8OY 42 8OY H111 H11 H 0 0 N N N -26.284 -16.161 -45.888 -4.655 2.154 2.690 H111 8OY 43 8OY H122 H12 H 0 0 N N N -27.346 -14.993 -43.883 -5.838 0.813 0.972 H122 8OY 44 8OY H121 H13 H 0 0 N N N -26.772 -16.672 -43.606 -4.314 0.031 1.454 H121 8OY 45 8OY H131 H14 H 0 0 N N N -27.528 -12.860 -41.533 -5.835 -2.586 -0.172 H131 8OY 46 8OY H141 H15 H 0 0 N N N -29.877 -12.347 -41.832 -4.668 -4.526 0.850 H141 8OY 47 8OY H151 H16 H 0 0 N N N -31.576 -14.147 -41.806 -2.185 -4.496 0.970 H151 8OY 48 8OY H161 H17 H 0 0 N N N -29.296 -17.819 -40.793 -0.368 -0.754 -0.842 H161 8OY 49 8OY H181 H18 H 0 0 N N N -32.708 -18.907 -41.590 1.783 -3.509 -0.399 H181 8OY 50 8OY H191 H19 H 0 0 N N N -33.554 -21.149 -41.085 4.223 -3.383 -0.147 H191 8OY 51 8OY H1 H20 H 0 1 N N N -32.224 -24.624 -38.718 7.415 -2.192 0.267 H1 8OY 52 8OY H241 H21 H 0 0 N N N -30.028 -21.961 -38.820 3.967 0.888 0.188 H241 8OY 53 8OY H261 H22 H 0 0 N N N -28.676 -19.458 -38.366 0.376 0.963 -0.063 H261 8OY 54 8OY H281 H23 H 0 0 N N N -28.732 -19.780 -41.959 3.461 1.706 -1.501 H281 8OY 55 8OY H291 H24 H 0 0 N N N -26.757 -19.675 -43.479 4.551 3.912 -1.498 H291 8OY 56 8OY H301 H25 H 0 0 N N N -24.518 -19.409 -42.430 3.680 5.716 -0.069 H301 8OY 57 8OY H311 H26 H 0 0 N N N -24.315 -19.251 -40.020 1.716 5.321 1.361 H311 8OY 58 8OY H321 H27 H 0 0 N N N -26.267 -19.379 -38.519 0.615 3.120 1.362 H321 8OY 59 # 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 8OY C11 C10 SING N N 1 8OY C11 C12 SING N N 2 8OY C10 C09 SING N N 3 8OY C12 C07 SING N N 4 8OY C09 C08 SING N N 5 8OY C07 C08 SING N N 6 8OY C07 C06 SING N N 7 8OY C29 C30 DOUB Y N 8 8OY C29 C28 SING Y N 9 8OY C30 C31 SING Y N 10 8OY C14 C15 DOUB Y N 11 8OY C14 C13 SING Y N 12 8OY C15 C03 SING Y N 13 8OY O01 C02 DOUB N N 14 8OY C13 C05 DOUB Y N 15 8OY C28 C27 DOUB Y N 16 8OY C03 C02 SING N N 17 8OY C03 N04 DOUB Y N 18 8OY C02 N16 SING N N 19 8OY C05 N04 SING Y N 20 8OY C05 C06 SING N N 21 8OY C18 C19 DOUB Y N 22 8OY C18 C17 SING Y N 23 8OY N16 C17 SING N N 24 8OY C19 C20 SING Y N 25 8OY C17 C25 DOUB Y N 26 8OY C31 C32 DOUB Y N 27 8OY C27 C32 SING Y N 28 8OY C27 N26 SING N N 29 8OY C20 C21 SING N N 30 8OY C20 C24 DOUB Y N 31 8OY O22 C21 DOUB N N 32 8OY C25 C24 SING Y N 33 8OY C25 N26 SING N N 34 8OY C21 O23 SING N N 35 8OY C06 H061 SING N N 36 8OY C06 H062 SING N N 37 8OY C07 H071 SING N N 38 8OY C08 H082 SING N N 39 8OY C08 H081 SING N N 40 8OY C09 H091 SING N N 41 8OY C09 H092 SING N N 42 8OY C10 H101 SING N N 43 8OY C10 H102 SING N N 44 8OY C11 H112 SING N N 45 8OY C11 H111 SING N N 46 8OY C12 H122 SING N N 47 8OY C12 H121 SING N N 48 8OY C13 H131 SING N N 49 8OY C14 H141 SING N N 50 8OY C15 H151 SING N N 51 8OY N16 H161 SING N N 52 8OY C18 H181 SING N N 53 8OY C19 H191 SING N N 54 8OY O23 H1 SING N N 55 8OY C24 H241 SING N N 56 8OY N26 H261 SING N N 57 8OY C28 H281 SING N N 58 8OY C29 H291 SING N N 59 8OY C30 H301 SING N N 60 8OY C31 H311 SING N N 61 8OY C32 H321 SING N N 62 # 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 8OY SMILES ACDLabs 12.01 "O=C(Nc1c(cc(cc1)C(O)=O)Nc2ccccc2)c4nc(CC3CCCCC3)ccc4" 8OY InChI InChI 1.03 "InChI=1S/C26H27N3O3/c30-25(23-13-7-12-21(28-23)16-18-8-3-1-4-9-18)29-22-15-14-19(26(31)32)17-24(22)27-20-10-5-2-6-11-20/h2,5-7,10-15,17-18,27H,1,3-4,8-9,16H2,(H,29,30)(H,31,32)" 8OY InChIKey InChI 1.03 PIPBPJWDZSBLMQ-UHFFFAOYSA-N 8OY SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Nc4ccccc4)c1" 8OY SMILES CACTVS 3.385 "OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Nc4ccccc4)c1" 8OY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Nc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)C(=O)O" 8OY SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Nc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)C(=O)O" # 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 8OY "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-(phenylamino)benzoic acid" 8OY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[6-(cyclohexylmethyl)pyridin-2-yl]carbonylamino]-3-phenylazanyl-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 8OY "Create component" 2017-02-23 RCSB 8OY "Initial release" 2017-03-08 RCSB #