data_NJQ # _chem_comp.id NJQ _chem_comp.name "3-benzyl-4-({[6-(cyclohexylmethyl)pyridin-2-yl]carbonyl}amino)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H28 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-22 _chem_comp.pdbx_modified_date 2011-08-12 _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 428.523 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NJQ _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 3NJQ _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 NJQ C1 C1 C 0 1 N N N -26.983 -21.158 -44.327 -3.391 1.235 1.339 C1 NJQ 1 NJQ C2 C2 C 0 1 Y N N -28.263 -21.706 -43.657 -3.127 -0.171 0.866 C2 NJQ 2 NJQ C3 C3 C 0 1 Y N N -28.414 -23.105 -43.666 -4.179 -1.024 0.624 C3 NJQ 3 NJQ C4 C4 C 0 1 Y N N -29.539 -23.715 -43.114 -3.934 -2.328 0.184 C4 NJQ 4 NJQ C5 C5 C 0 1 Y N N -30.486 -22.910 -42.528 -2.618 -2.761 -0.008 C5 NJQ 5 NJQ C6 C6 C 0 1 Y N N -30.360 -21.494 -42.513 -1.570 -1.903 0.235 C6 NJQ 6 NJQ C7 C7 C 0 1 Y N N -29.254 -20.890 -43.086 -1.819 -0.604 0.668 C7 NJQ 7 NJQ N8 N8 N 0 1 N N N -29.075 -19.546 -43.049 -0.756 0.264 0.908 N8 NJQ 8 NJQ C9 C9 C 0 1 N N N -29.739 -25.285 -43.101 -5.059 -3.245 -0.075 C9 NJQ 9 NJQ O10 O10 O 0 1 N N N -29.029 -25.992 -43.832 -6.201 -2.867 0.093 O10 NJQ 10 NJQ O11 O11 O 0 1 N N N -30.594 -25.749 -42.317 -4.820 -4.502 -0.499 O11 NJQ 11 NJQ C15 C15 C 0 1 Y N N -25.852 -20.888 -43.337 -3.500 2.153 0.149 C15 NJQ 12 NJQ C18 C18 C 0 1 Y N N -23.757 -20.332 -41.583 -3.702 3.838 -2.033 C18 NJQ 13 NJQ C19 C19 C 0 1 Y N N -23.542 -20.617 -42.921 -2.468 3.593 -1.462 C19 NJQ 14 NJQ C20 C20 C 0 1 Y N N -24.564 -20.865 -43.808 -2.367 2.750 -0.370 C20 NJQ 15 NJQ C21 C21 C 0 1 Y N N -26.073 -20.610 -42.007 -4.734 2.394 -0.426 C21 NJQ 16 NJQ C22 C22 C 0 1 Y N N -25.057 -20.328 -41.107 -4.835 3.237 -1.518 C22 NJQ 17 NJQ C28 C28 C 0 1 N N N -29.911 -18.555 -42.737 0.457 0.007 0.378 C28 NJQ 18 NJQ O29 O29 O 0 1 N N N -31.100 -18.654 -42.438 0.624 -0.985 -0.303 O29 NJQ 19 NJQ C30 C30 C 0 1 Y N N -29.223 -17.191 -42.721 1.584 0.935 0.625 C30 NJQ 20 NJQ C32 C32 C 0 1 Y N N -29.931 -16.006 -42.475 1.417 2.010 1.496 C32 NJQ 21 NJQ C33 C33 C 0 1 Y N N -29.220 -14.797 -42.422 2.481 2.870 1.717 C33 NJQ 22 NJQ C34 C34 C 0 1 Y N N -27.840 -14.821 -42.621 3.677 2.625 1.059 C34 NJQ 23 NJQ C35 C35 C 0 1 Y N N -27.172 -16.042 -42.846 3.772 1.536 0.207 C35 NJQ 24 NJQ N36 N36 N 0 1 Y N N -27.880 -17.186 -42.871 2.748 0.733 0.019 N36 NJQ 25 NJQ C37 C37 C 0 1 N N N -25.646 -16.070 -43.045 5.070 1.266 -0.510 C37 NJQ 26 NJQ C41 C41 C 0 1 N N N -25.139 -16.855 -44.256 5.587 -0.121 -0.124 C41 NJQ 27 NJQ C44 C44 C 0 1 N N N -23.615 -16.909 -44.223 6.995 -0.316 -0.689 C44 NJQ 28 NJQ C45 C45 C 0 1 N N N -25.438 -16.151 -45.533 4.655 -1.191 -0.698 C45 NJQ 29 NJQ C47 C47 C 0 1 N N N -23.620 -17.303 -46.816 6.580 -2.773 -0.876 C47 NJQ 30 NJQ C48 C48 C 0 1 N N N -25.122 -17.138 -46.674 5.171 -2.578 -0.312 C48 NJQ 31 NJQ C57 C57 C 0 1 N N N -23.004 -17.615 -45.472 7.512 -1.704 -0.302 C57 NJQ 32 NJQ H1 H1 H 0 1 N N N -26.631 -21.902 -45.057 -4.323 1.259 1.904 H1 NJQ 33 NJQ H1A H1A H 0 1 N N N -27.235 -20.212 -44.828 -2.570 1.564 1.977 H1A NJQ 34 NJQ H3 H3 H 0 1 N N N -27.643 -23.718 -44.109 -5.194 -0.686 0.774 H3 NJQ 35 NJQ H5 H5 H 0 1 N N N -31.350 -23.365 -42.066 -2.425 -3.769 -0.347 H5 NJQ 36 NJQ H6 H6 H 0 1 N N N -31.128 -20.889 -42.054 -0.554 -2.237 0.087 H6 NJQ 37 NJQ HN8 HN8 H 0 1 N N N -28.155 -19.246 -43.300 -0.888 1.053 1.457 HN8 NJQ 38 NJQ HO11 HO11 H 0 0 N N N -30.601 -26.697 -42.380 -5.590 -5.066 -0.656 HO11 NJQ 39 NJQ H18 H18 H 0 1 N N N -22.928 -20.117 -40.925 -3.781 4.497 -2.886 H18 NJQ 40 NJQ H19 H19 H 0 1 N N N -22.526 -20.646 -43.285 -1.583 4.063 -1.864 H19 NJQ 41 NJQ H20 H20 H 0 1 N N N -24.356 -21.038 -44.854 -1.403 2.559 0.077 H20 NJQ 42 NJQ H21 H21 H 0 1 N N N -27.091 -20.612 -41.646 -5.619 1.924 -0.024 H21 NJQ 43 NJQ H22 H22 H 0 1 N N N -25.272 -20.113 -40.071 -5.799 3.429 -1.965 H22 NJQ 44 NJQ H32 H32 H 0 1 N N N -31.001 -16.023 -42.329 0.471 2.171 1.991 H32 NJQ 45 NJQ H33 H33 H 0 1 N N N -29.732 -13.866 -42.231 2.381 3.711 2.386 H33 NJQ 46 NJQ H34 H34 H 0 1 N N N -27.279 -13.898 -42.603 4.525 3.276 1.209 H34 NJQ 47 NJQ H37 H37 H 0 1 N N N -25.313 -15.029 -43.167 4.905 1.306 -1.587 H37 NJQ 48 NJQ H37A H37A H 0 0 N N N -25.207 -16.532 -42.148 5.805 2.019 -0.227 H37A NJQ 49 NJQ H41 H41 H 0 1 N N N -25.623 -17.842 -44.210 5.615 -0.209 0.962 H41 NJQ 50 NJQ H44 H44 H 0 1 N N N -23.233 -15.878 -44.187 6.967 -0.228 -1.775 H44 NJQ 51 NJQ H44A H44A H 0 0 N N N -23.308 -17.467 -43.326 7.659 0.445 -0.280 H44A NJQ 52 NJQ H45 H45 H 0 1 N N N -26.497 -15.854 -45.567 3.651 -1.052 -0.296 H45 NJQ 53 NJQ H45A H45A H 0 0 N N N -24.817 -15.248 -45.626 4.626 -1.103 -1.784 H45A NJQ 54 NJQ H47 H47 H 0 1 N N N -23.409 -18.128 -47.512 6.948 -3.761 -0.601 H47 NJQ 55 NJQ H47A H47A H 0 0 N N N -23.187 -16.370 -47.206 6.552 -2.685 -1.962 H47A NJQ 56 NJQ H48 H48 H 0 1 N N N -25.575 -18.114 -46.446 5.200 -2.666 0.774 H48 NJQ 57 NJQ H48A H48A H 0 0 N N N -25.536 -16.749 -47.616 4.507 -3.340 -0.721 H48A NJQ 58 NJQ H57 H57 H 0 1 N N N -21.948 -17.313 -45.526 8.515 -1.843 -0.705 H57 NJQ 59 NJQ H57A H57A H 0 0 N N N -23.113 -18.698 -45.313 7.540 -1.792 0.784 H57A NJQ 60 # 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 NJQ C1 C2 SING N N 1 NJQ C1 C15 SING N N 2 NJQ C1 H1 SING N N 3 NJQ C1 H1A SING N N 4 NJQ C3 C2 DOUB Y N 5 NJQ C2 C7 SING Y N 6 NJQ C3 C4 SING Y N 7 NJQ C3 H3 SING N N 8 NJQ C4 C9 SING N N 9 NJQ C4 C5 DOUB Y N 10 NJQ C5 C6 SING Y N 11 NJQ C5 H5 SING N N 12 NJQ C7 C6 DOUB Y N 13 NJQ C6 H6 SING N N 14 NJQ C7 N8 SING N N 15 NJQ N8 C28 SING N N 16 NJQ N8 HN8 SING N N 17 NJQ O10 C9 DOUB N N 18 NJQ C9 O11 SING N N 19 NJQ O11 HO11 SING N N 20 NJQ C20 C15 DOUB Y N 21 NJQ C15 C21 SING Y N 22 NJQ C19 C18 DOUB Y N 23 NJQ C18 C22 SING Y N 24 NJQ C18 H18 SING N N 25 NJQ C20 C19 SING Y N 26 NJQ C19 H19 SING N N 27 NJQ C20 H20 SING N N 28 NJQ C21 C22 DOUB Y N 29 NJQ C21 H21 SING N N 30 NJQ C22 H22 SING N N 31 NJQ C28 C30 SING N N 32 NJQ C28 O29 DOUB N N 33 NJQ N36 C30 DOUB Y N 34 NJQ C30 C32 SING Y N 35 NJQ C32 C33 DOUB Y N 36 NJQ C32 H32 SING N N 37 NJQ C34 C33 SING Y N 38 NJQ C33 H33 SING N N 39 NJQ C35 C34 DOUB Y N 40 NJQ C34 H34 SING N N 41 NJQ C37 C35 SING N N 42 NJQ N36 C35 SING Y N 43 NJQ C41 C37 SING N N 44 NJQ C37 H37 SING N N 45 NJQ C37 H37A SING N N 46 NJQ C45 C41 SING N N 47 NJQ C41 C44 SING N N 48 NJQ C41 H41 SING N N 49 NJQ C57 C44 SING N N 50 NJQ C44 H44 SING N N 51 NJQ C44 H44A SING N N 52 NJQ C48 C45 SING N N 53 NJQ C45 H45 SING N N 54 NJQ C45 H45A SING N N 55 NJQ C47 C48 SING N N 56 NJQ C47 C57 SING N N 57 NJQ C47 H47 SING N N 58 NJQ C47 H47A SING N N 59 NJQ C48 H48 SING N N 60 NJQ C48 H48A SING N N 61 NJQ C57 H57 SING N N 62 NJQ C57 H57A SING N N 63 # 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 NJQ SMILES ACDLabs 12.01 "O=C(O)c1ccc(c(c1)Cc2ccccc2)NC(=O)c3nc(ccc3)CC4CCCCC4" NJQ SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc4ccccc4)c1" NJQ SMILES CACTVS 3.370 "OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc4ccccc4)c1" NJQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)Cc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)C(=O)O" NJQ SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)Cc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)C(=O)O" NJQ InChI InChI 1.03 "InChI=1S/C27H28N2O3/c30-26(25-13-7-12-23(28-25)17-20-10-5-2-6-11-20)29-24-15-14-21(27(31)32)18-22(24)16-19-8-3-1-4-9-19/h1,3-4,7-9,12-15,18,20H,2,5-6,10-11,16-17H2,(H,29,30)(H,31,32)" NJQ InChIKey InChI 1.03 QBZUPKMHCWADDF-UHFFFAOYSA-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 NJQ "SYSTEMATIC NAME" ACDLabs 12.01 "3-benzyl-4-({[6-(cyclohexylmethyl)pyridin-2-yl]carbonyl}amino)benzoic acid" NJQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[[6-(cyclohexylmethyl)pyridin-2-yl]carbonylamino]-3-(phenylmethyl)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 NJQ "Create component" 2010-06-22 RCSB NJQ "Modify aromatic_flag" 2011-06-04 RCSB NJQ "Modify descriptor" 2011-06-04 RCSB #