data_24Q # _chem_comp.id 24Q _chem_comp.name "6-(cyclohexylmethyl)-N-[4-(methylsulfonylcarbamoyl)-2-(phenylmethyl)phenyl]pyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H31 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-12 _chem_comp.pdbx_modified_date 2014-09-05 _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 505.628 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 24Q _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 4P2T _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 24Q C10 C1 C 0 1 Y N N -29.508 -14.802 -42.263 -4.529 -2.841 0.182 C10 24Q 1 24Q C17 C2 C 0 1 Y N N -29.260 -20.986 -42.722 0.630 -0.597 0.206 C17 24Q 2 24Q C20 C3 C 0 1 Y N N -30.611 -22.909 -42.225 2.148 1.145 -0.435 C20 24Q 3 24Q C21 C4 C 0 1 Y N N -29.713 -23.715 -42.905 3.170 0.509 0.276 C21 24Q 4 24Q C22 C5 C 0 1 Y N N -28.590 -23.160 -43.494 2.909 -0.689 0.947 C22 24Q 5 24Q C24 C6 C 0 1 Y N N -25.996 -20.897 -43.066 1.536 -3.684 0.683 C24 24Q 6 24Q C26 C7 C 0 1 Y N N -26.219 -20.759 -41.702 2.795 -4.203 0.447 C26 24Q 7 24Q C28 C8 C 0 1 Y N N -23.654 -20.463 -42.705 0.595 -5.278 -0.835 C28 24Q 8 24Q C01 C9 C 0 1 N N N -25.517 -16.780 -46.181 -7.780 3.491 0.614 C01 24Q 9 24Q C02 C10 C 0 1 N N N -26.218 -16.391 -44.889 -7.751 2.262 -0.298 C02 24Q 10 24Q C03 C11 C 0 1 N N N -25.213 -16.057 -43.801 -6.503 1.431 0.005 C03 24Q 11 24Q C04 C12 C 0 1 N N N -24.297 -17.244 -43.608 -5.253 2.278 -0.241 C04 24Q 12 24Q C05 C13 C 0 1 N N N -23.555 -17.575 -44.887 -5.282 3.507 0.671 C05 24Q 13 24Q C06 C14 C 0 1 N N N -24.010 -16.729 -46.054 -6.530 4.338 0.367 C06 24Q 14 24Q C07 C15 C 0 1 N N N -25.847 -15.714 -42.459 -6.474 0.203 -0.906 C07 24Q 15 24Q C08 C16 C 0 1 Y N N -27.358 -15.826 -42.412 -5.332 -0.694 -0.505 C08 24Q 16 24Q C09 C17 C 0 1 Y N N -28.146 -14.689 -42.316 -5.583 -2.020 -0.187 C09 24Q 17 24Q C11 C18 C 0 1 Y N N -30.097 -16.034 -42.298 -3.253 -2.303 0.219 C11 24Q 18 24Q C12 C19 C 0 1 Y N N -29.303 -17.165 -42.391 -3.074 -0.962 -0.114 C12 24Q 19 24Q N13 N1 N 0 1 Y N N -27.948 -17.048 -42.440 -4.111 -0.209 -0.462 N13 24Q 20 24Q C14 C20 C 0 1 N N N -29.891 -18.555 -42.429 -1.716 -0.371 -0.079 C14 24Q 21 24Q O15 O1 O 0 1 N N N -31.081 -18.734 -42.262 -1.566 0.818 -0.277 O15 24Q 22 24Q N16 N2 N 0 1 N N N -28.956 -19.601 -42.649 -0.647 -1.153 0.171 N16 24Q 23 24Q C18 C21 C 0 1 Y N N -28.355 -21.799 -43.392 1.646 -1.236 0.910 C18 24Q 24 24Q C19 C22 C 0 1 Y N N -30.382 -21.544 -42.126 0.888 0.593 -0.467 C19 24Q 25 24Q C23 C23 C 0 1 N N N -27.119 -21.204 -44.045 1.364 -2.527 1.634 C23 24Q 26 24Q C25 C24 C 0 1 Y N N -25.166 -20.475 -40.845 2.953 -5.264 -0.425 C25 24Q 27 24Q C27 C25 C 0 1 Y N N -24.708 -20.747 -43.560 0.436 -4.221 0.042 C27 24Q 28 24Q C29 C26 C 0 1 Y N N -23.883 -20.327 -41.345 1.852 -5.805 -1.061 C29 24Q 29 24Q C30 C27 C 0 1 N N N -29.965 -25.201 -43.023 4.523 1.098 0.313 C30 24Q 30 24Q O31 O2 O 0 1 N N N -30.868 -25.716 -42.393 5.410 0.544 0.932 O31 24Q 31 24Q N32 N3 N 0 1 N N N -29.154 -25.983 -43.888 4.774 2.251 -0.338 N32 24Q 32 24Q S33 S1 S 0 1 N N N -29.422 -27.595 -44.048 6.292 2.912 -0.297 S33 24Q 33 24Q O34 O3 O 0 1 N N N -30.711 -27.825 -44.643 6.174 4.107 -1.056 O34 24Q 34 24Q O35 O4 O 0 1 N N N -29.580 -28.258 -42.782 6.619 2.951 1.086 O35 24Q 35 24Q C36 C28 C 0 1 N N N -28.157 -28.348 -45.030 7.334 1.707 -1.164 C36 24Q 36 24Q H101 H1 H 0 0 N N N -30.120 -13.915 -42.193 -4.700 -3.876 0.438 H101 24Q 37 24Q H201 H2 H 0 0 N N N -31.490 -23.343 -41.772 2.346 2.071 -0.954 H201 24Q 38 24Q H221 H3 H 0 0 N N N -27.897 -23.789 -44.033 3.696 -1.183 1.497 H221 24Q 39 24Q H261 H4 H 0 0 N N N -27.217 -20.873 -41.307 3.656 -3.780 0.944 H261 24Q 40 24Q H281 H5 H 0 0 N N N -22.655 -20.348 -43.099 -0.265 -5.698 -1.336 H281 24Q 41 24Q H011 H6 H 0 0 N N N -25.815 -17.804 -46.451 -8.669 4.083 0.397 H011 24Q 42 24Q H012 H7 H 0 0 N N N -25.829 -16.086 -46.976 -7.802 3.170 1.655 H012 24Q 43 24Q H021 H8 H 0 0 N N N -26.852 -15.511 -45.075 -8.642 1.659 -0.123 H021 24Q 44 24Q H022 H9 H 0 0 N N N -26.845 -17.230 -44.554 -7.729 2.583 -1.340 H022 24Q 45 24Q H031 H10 H 0 0 N N N -24.611 -15.198 -44.132 -6.525 1.110 1.047 H031 24Q 46 24Q H041 H11 H 0 0 N N N -23.567 -17.010 -42.820 -4.364 1.686 -0.025 H041 24Q 47 24Q H042 H12 H 0 0 N N N -24.897 -18.115 -43.305 -5.232 2.599 -1.282 H042 24Q 48 24Q H051 H13 H 0 0 N N N -22.480 -17.405 -44.726 -5.304 3.186 1.712 H051 24Q 49 24Q H052 H14 H 0 0 N N N -23.726 -18.634 -45.131 -4.392 4.110 0.495 H052 24Q 50 24Q H061 H15 H 0 0 N N N -23.554 -17.111 -46.979 -6.508 4.659 -0.674 H061 24Q 51 24Q H062 H16 H 0 0 N N N -23.694 -15.688 -45.893 -6.551 5.213 1.017 H062 24Q 52 24Q H071 H17 H 0 0 N N N -25.431 -16.396 -41.702 -7.414 -0.342 -0.812 H071 24Q 53 24Q H072 H18 H 0 0 N N N -25.575 -14.678 -42.209 -6.340 0.521 -1.940 H072 24Q 54 24Q H091 H19 H 0 0 N N N -27.684 -13.713 -42.283 -6.590 -2.409 -0.226 H091 24Q 55 24Q H111 H20 H 0 0 N N N -31.172 -16.125 -42.254 -2.408 -2.914 0.501 H111 24Q 56 24Q H161 H21 H 0 0 N N N -27.998 -19.339 -42.763 -0.767 -2.103 0.327 H161 24Q 57 24Q H191 H22 H 0 0 N N N -31.076 -20.917 -41.586 0.098 1.084 -1.017 H191 24Q 58 24Q H231 H23 H 0 0 N N N -27.408 -20.268 -44.546 0.341 -2.516 2.011 H231 24Q 59 24Q H232 H24 H 0 0 N N N -26.743 -21.919 -44.792 2.058 -2.636 2.467 H232 24Q 60 24Q H251 H25 H 0 0 N N N -25.347 -20.369 -39.786 3.937 -5.669 -0.610 H251 24Q 61 24Q H271 H26 H 0 0 N N N -24.525 -20.852 -44.619 -0.548 -3.816 0.226 H271 24Q 62 24Q H291 H27 H 0 0 N N N -23.063 -20.106 -40.677 1.976 -6.631 -1.746 H291 24Q 63 24Q H1 H28 H 0 1 N N N -28.415 -25.549 -44.403 4.065 2.693 -0.832 H1 24Q 64 24Q H361 H31 H 0 0 N N N -28.357 -29.426 -45.123 6.972 1.582 -2.185 H361 24Q 65 24Q H362 H32 H 0 0 N N N -28.147 -27.889 -46.030 8.363 2.065 -1.184 H362 24Q 66 24Q H363 H33 H 0 0 N N N -27.180 -28.197 -44.548 7.293 0.750 -0.644 H363 24Q 67 # 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 24Q C10 C09 DOUB Y N 1 24Q C10 C11 SING Y N 2 24Q C17 N16 SING N N 3 24Q C17 C18 DOUB Y N 4 24Q C17 C19 SING Y N 5 24Q C20 C21 SING Y N 6 24Q C20 C19 DOUB Y N 7 24Q C21 C22 DOUB Y N 8 24Q C21 C30 SING N N 9 24Q C22 C18 SING Y N 10 24Q C24 C26 DOUB Y N 11 24Q C24 C23 SING N N 12 24Q C24 C27 SING Y N 13 24Q C26 C25 SING Y N 14 24Q C28 C27 DOUB Y N 15 24Q C28 C29 SING Y N 16 24Q C01 C02 SING N N 17 24Q C01 C06 SING N N 18 24Q C02 C03 SING N N 19 24Q C03 C04 SING N N 20 24Q C03 C07 SING N N 21 24Q C04 C05 SING N N 22 24Q C05 C06 SING N N 23 24Q C07 C08 SING N N 24 24Q C08 C09 SING Y N 25 24Q C08 N13 DOUB Y N 26 24Q C11 C12 DOUB Y N 27 24Q C12 N13 SING Y N 28 24Q C12 C14 SING N N 29 24Q C14 O15 DOUB N N 30 24Q C14 N16 SING N N 31 24Q C18 C23 SING N N 32 24Q C25 C29 DOUB Y N 33 24Q C30 O31 DOUB N N 34 24Q C30 N32 SING N N 35 24Q N32 S33 SING N N 36 24Q S33 O34 DOUB N N 37 24Q S33 O35 DOUB N N 38 24Q S33 C36 SING N N 39 24Q C10 H101 SING N N 40 24Q C20 H201 SING N N 41 24Q C22 H221 SING N N 42 24Q C26 H261 SING N N 43 24Q C28 H281 SING N N 44 24Q C01 H011 SING N N 45 24Q C01 H012 SING N N 46 24Q C02 H021 SING N N 47 24Q C02 H022 SING N N 48 24Q C03 H031 SING N N 49 24Q C04 H041 SING N N 50 24Q C04 H042 SING N N 51 24Q C05 H051 SING N N 52 24Q C05 H052 SING N N 53 24Q C06 H061 SING N N 54 24Q C06 H062 SING N N 55 24Q C07 H071 SING N N 56 24Q C07 H072 SING N N 57 24Q C09 H091 SING N N 58 24Q C11 H111 SING N N 59 24Q N16 H161 SING N N 60 24Q C19 H191 SING N N 61 24Q C23 H231 SING N N 62 24Q C23 H232 SING N N 63 24Q C25 H251 SING N N 64 24Q C27 H271 SING N N 65 24Q C29 H291 SING N N 66 24Q N32 H1 SING N N 67 24Q C36 H361 SING N N 68 24Q C36 H362 SING N N 69 24Q C36 H363 SING N N 70 # 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 24Q SMILES ACDLabs 12.01 "O=S(=O)(NC(=O)c1ccc(c(c1)Cc2ccccc2)NC(=O)c3nc(ccc3)CC4CCCCC4)C" 24Q InChI InChI 1.03 "InChI=1S/C28H31N3O4S/c1-36(34,35)31-27(32)22-15-16-25(23(19-22)17-20-9-4-2-5-10-20)30-28(33)26-14-8-13-24(29-26)18-21-11-6-3-7-12-21/h2,4-5,8-10,13-16,19,21H,3,6-7,11-12,17-18H2,1H3,(H,30,33)(H,31,32)" 24Q InChIKey InChI 1.03 ZNGZJFRXFZQBMG-UHFFFAOYSA-N 24Q SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)NC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc4ccccc4)c1" 24Q SMILES CACTVS 3.385 "C[S](=O)(=O)NC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc4ccccc4)c1" 24Q SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CS(=O)(=O)NC(=O)c1ccc(c(c1)Cc2ccccc2)NC(=O)c3cccc(n3)CC4CCCCC4" 24Q SMILES "OpenEye OEToolkits" 1.9.2 "CS(=O)(=O)NC(=O)c1ccc(c(c1)Cc2ccccc2)NC(=O)c3cccc(n3)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 24Q "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-benzyl-4-[(methylsulfonyl)carbamoyl]phenyl}-6-(cyclohexylmethyl)pyridine-2-carboxamide" 24Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-(cyclohexylmethyl)-N-[4-(methylsulfonylcarbamoyl)-2-(phenylmethyl)phenyl]pyridine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 24Q "Create component" 2014-03-12 RCSB 24Q "Initial release" 2014-07-16 RCSB 24Q "Modify descriptor" 2014-09-05 RCSB #