data_8MA # _chem_comp.id 8MA _chem_comp.name "4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-[(4-fluorophenyl)amino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H26 F N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-16 _chem_comp.pdbx_modified_date 2017-03-24 _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 447.501 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8MA _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 5UTN _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 8MA C10 C1 C 0 1 N N N -24.019 -17.240 -44.387 5.337 0.882 -2.622 C10 8MA 1 8MA C13 C2 C 0 1 N N N -26.524 -15.909 -44.558 4.959 2.846 -0.482 C13 8MA 2 8MA C17 C3 C 0 1 Y N N -31.039 -20.088 -41.115 -0.985 -1.527 -0.240 C17 8MA 3 8MA C20 C4 C 0 1 Y N N -31.907 -22.597 -40.365 -3.620 -2.038 -0.951 C20 8MA 4 8MA C21 C5 C 0 1 Y N N -32.756 -21.808 -41.133 -2.661 -3.053 -1.024 C21 8MA 5 8MA C22 C6 C 0 1 Y N N -32.311 -20.524 -41.510 -1.355 -2.796 -0.670 C22 8MA 6 8MA C28 C7 C 0 1 Y N N -27.921 -20.510 -42.112 -2.325 3.055 0.094 C28 8MA 7 8MA C01 C8 C 0 1 Y N N -30.825 -15.336 -42.264 3.231 -2.944 1.719 C01 8MA 8 8MA C02 C9 C 0 1 Y N N -29.946 -14.281 -42.357 4.519 -2.650 2.138 C02 8MA 9 8MA C03 C10 C 0 1 Y N N -28.585 -14.434 -42.260 4.995 -1.360 1.958 C03 8MA 10 8MA C04 C11 C 0 1 Y N N -28.090 -15.708 -42.094 4.176 -0.410 1.369 C04 8MA 11 8MA N05 N1 N 0 1 Y N N -28.932 -16.736 -41.998 2.957 -0.716 0.981 N05 8MA 12 8MA C06 C12 C 0 1 Y N N -30.302 -16.545 -42.108 2.464 -1.938 1.135 C06 8MA 13 8MA C07 C13 C 0 1 N N N -26.610 -15.906 -41.994 4.689 0.993 1.171 C07 8MA 14 8MA C08 C14 C 0 1 N N N -26.024 -16.512 -43.267 4.556 1.382 -0.303 C08 8MA 15 8MA C09 C15 C 0 1 N N N -24.528 -16.313 -43.275 5.470 0.493 -1.149 C09 8MA 16 8MA C11 C16 C 0 1 N N N -24.461 -16.749 -45.731 5.740 2.347 -2.802 C11 8MA 17 8MA C12 C17 C 0 1 N N N -25.966 -16.612 -45.804 4.826 3.235 -1.956 C12 8MA 18 8MA C14 C18 C 0 1 N N N -31.230 -17.709 -41.933 1.087 -2.238 0.678 C14 8MA 19 8MA O15 O1 O 0 1 N N N -32.433 -17.634 -42.003 0.632 -3.356 0.812 O15 8MA 20 8MA N16 N2 N 0 1 N N N -30.512 -18.811 -41.449 0.340 -1.269 0.112 N16 8MA 21 8MA C18 C19 C 0 1 Y N N -30.191 -20.909 -40.323 -1.938 -0.507 -0.164 C18 8MA 22 8MA C19 C20 C 0 1 Y N N -30.653 -22.155 -39.963 -3.251 -0.761 -0.518 C19 8MA 23 8MA C23 C21 C 0 1 N N N -32.324 -23.990 -39.940 -5.018 -2.314 -1.329 C23 8MA 24 8MA O24 O2 O 0 1 N N N -32.472 -24.244 -38.741 -5.373 -3.546 -1.745 O24 8MA 25 8MA O25 O3 O 0 1 N N N -32.481 -24.892 -40.819 -5.850 -1.431 -1.265 O25 8MA 26 8MA N26 N3 N 0 1 N N N -28.893 -20.480 -39.874 -1.564 0.770 0.269 N26 8MA 27 8MA C27 C22 C 0 1 Y N N -27.765 -20.391 -40.738 -2.541 1.744 0.499 C27 8MA 28 8MA C29 C23 C 0 1 Y N N -26.839 -20.435 -42.975 -3.288 4.016 0.328 C29 8MA 29 8MA C30 C24 C 0 1 Y N N -25.552 -20.241 -42.458 -4.469 3.674 0.965 C30 8MA 30 8MA C31 C25 C 0 1 Y N N -25.385 -20.132 -41.083 -4.687 2.368 1.369 C31 8MA 31 8MA C32 C26 C 0 1 Y N N -26.486 -20.188 -40.220 -3.729 1.402 1.133 C32 8MA 32 8MA F33 F1 F 0 1 N N N -24.527 -20.170 -43.344 -5.410 4.617 1.193 F33 8MA 33 8MA H102 H1 H 0 0 N N N -24.418 -18.252 -44.224 5.988 0.249 -3.225 H102 8MA 34 8MA H101 H2 H 0 0 N N N -22.920 -17.270 -44.357 4.304 0.748 -2.942 H101 8MA 35 8MA H132 H3 H 0 0 N N N -26.226 -14.851 -44.589 4.308 3.479 0.121 H132 8MA 36 8MA H131 H4 H 0 0 N N N -27.621 -15.981 -44.577 5.993 2.980 -0.163 H131 8MA 37 8MA H211 H5 H 0 0 N N N -33.729 -22.168 -41.432 -2.945 -4.040 -1.358 H211 8MA 38 8MA H221 H6 H 0 0 N N N -32.947 -19.880 -42.100 -0.617 -3.582 -0.727 H221 8MA 39 8MA H281 H7 H 0 0 N N N -28.909 -20.665 -42.519 -1.402 3.323 -0.398 H281 8MA 40 8MA H011 H8 H 0 0 N N N -31.893 -15.186 -42.316 2.830 -3.939 1.840 H011 8MA 41 8MA H021 H9 H 0 0 N N N -30.344 -13.289 -42.513 5.138 -3.408 2.594 H021 8MA 42 8MA H031 H10 H 0 0 N N N -27.924 -13.582 -42.312 5.994 -1.099 2.273 H031 8MA 43 8MA H072 H11 H 0 0 N N N -26.399 -16.580 -41.151 4.107 1.682 1.783 H072 8MA 44 8MA H071 H12 H 0 0 N N N -26.133 -14.931 -41.813 5.737 1.042 1.467 H071 8MA 45 8MA H081 H13 H 0 0 N N N -26.239 -17.591 -43.273 3.522 1.247 -0.622 H081 8MA 46 8MA H091 H14 H 0 0 N N N -24.094 -16.596 -42.305 5.183 -0.550 -1.021 H091 8MA 47 8MA H092 H15 H 0 0 N N N -24.277 -15.265 -43.498 6.504 0.627 -0.830 H092 8MA 48 8MA H111 H16 H 0 0 N N N -24.129 -17.463 -46.499 6.774 2.481 -2.483 H111 8MA 49 8MA H112 H17 H 0 0 N N N -24.003 -15.767 -45.921 5.646 2.623 -3.852 H112 8MA 50 8MA H121 H18 H 0 0 N N N -26.229 -16.024 -46.695 3.793 3.101 -2.275 H121 8MA 51 8MA H122 H19 H 0 0 N N N -26.414 -17.614 -45.881 5.114 4.279 -2.084 H122 8MA 52 8MA H161 H20 H 0 0 N N N -29.528 -18.686 -41.326 0.723 -0.393 -0.051 H161 8MA 53 8MA H191 H21 H 0 0 N N N -30.031 -22.799 -39.359 -3.989 0.025 -0.461 H191 8MA 54 8MA H1 H22 H 0 1 N N N -32.703 -25.160 -38.637 -6.301 -3.679 -1.982 H1 8MA 55 8MA H261 H23 H 0 0 N N N -28.778 -20.233 -38.912 -0.628 0.979 0.410 H261 8MA 56 8MA H291 H24 H 0 0 N N N -26.988 -20.526 -44.041 -3.120 5.036 0.014 H291 8MA 57 8MA H311 H25 H 0 0 N N N -24.394 -20.002 -40.675 -5.608 2.104 1.867 H311 8MA 58 8MA H321 H26 H 0 0 N N N -26.345 -20.074 -39.155 -3.899 0.383 1.448 H321 8MA 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 8MA C12 C11 SING N N 1 8MA C12 C13 SING N N 2 8MA C11 C10 SING N N 3 8MA C13 C08 SING N N 4 8MA C10 C09 SING N N 5 8MA F33 C30 SING N N 6 8MA C09 C08 SING N N 7 8MA C08 C07 SING N N 8 8MA C29 C30 DOUB Y N 9 8MA C29 C28 SING Y N 10 8MA C30 C31 SING Y N 11 8MA C02 C01 DOUB Y N 12 8MA C02 C03 SING Y N 13 8MA C01 C06 SING Y N 14 8MA C03 C04 DOUB Y N 15 8MA C28 C27 DOUB Y N 16 8MA C06 N05 DOUB Y N 17 8MA C06 C14 SING N N 18 8MA C04 N05 SING Y N 19 8MA C04 C07 SING N N 20 8MA O15 C14 DOUB N N 21 8MA C14 N16 SING N N 22 8MA C22 C21 DOUB Y N 23 8MA C22 C17 SING Y N 24 8MA N16 C17 SING N N 25 8MA C21 C20 SING Y N 26 8MA C17 C18 DOUB Y N 27 8MA C31 C32 DOUB Y N 28 8MA O25 C23 DOUB N N 29 8MA C27 C32 SING Y N 30 8MA C27 N26 SING N N 31 8MA C20 C19 DOUB Y N 32 8MA C20 C23 SING N N 33 8MA C18 C19 SING Y N 34 8MA C18 N26 SING N N 35 8MA C23 O24 SING N N 36 8MA C10 H102 SING N N 37 8MA C10 H101 SING N N 38 8MA C13 H132 SING N N 39 8MA C13 H131 SING N N 40 8MA C21 H211 SING N N 41 8MA C22 H221 SING N N 42 8MA C28 H281 SING N N 43 8MA C01 H011 SING N N 44 8MA C02 H021 SING N N 45 8MA C03 H031 SING N N 46 8MA C07 H072 SING N N 47 8MA C07 H071 SING N N 48 8MA C08 H081 SING N N 49 8MA C09 H091 SING N N 50 8MA C09 H092 SING N N 51 8MA C11 H111 SING N N 52 8MA C11 H112 SING N N 53 8MA C12 H121 SING N N 54 8MA C12 H122 SING N N 55 8MA N16 H161 SING N N 56 8MA C19 H191 SING N N 57 8MA O24 H1 SING N N 58 8MA N26 H261 SING N N 59 8MA C29 H291 SING N N 60 8MA C31 H311 SING N N 61 8MA 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 8MA SMILES ACDLabs 12.01 "C1CC(CCC1)Cc2cccc(n2)C(Nc3c(cc(C(O)=O)cc3)Nc4ccc(cc4)F)=O" 8MA InChI InChI 1.03 "InChI=1S/C26H26FN3O3/c27-19-10-12-20(13-11-19)28-24-16-18(26(32)33)9-14-22(24)30-25(31)23-8-4-7-21(29-23)15-17-5-2-1-3-6-17/h4,7-14,16-17,28H,1-3,5-6,15H2,(H,30,31)(H,32,33)" 8MA InChIKey InChI 1.03 SFADKDAZWJBQLI-UHFFFAOYSA-N 8MA SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Nc4ccc(F)cc4)c1" 8MA SMILES CACTVS 3.385 "OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Nc4ccc(F)cc4)c1" 8MA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(nc(c1)C(=O)Nc2ccc(cc2Nc3ccc(cc3)F)C(=O)O)CC4CCCCC4" 8MA SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(nc(c1)C(=O)Nc2ccc(cc2Nc3ccc(cc3)F)C(=O)O)CC4CCCCC4" # 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 8MA "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-[(4-fluorophenyl)amino]benzoic acid" 8MA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[6-(cyclohexylmethyl)pyridin-2-yl]carbonylamino]-3-[(4-fluorophenyl)amino]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 8MA "Create component" 2017-02-16 RCSB 8MA "Initial release" 2017-03-29 RCSB #