data_A1C # _chem_comp.id A1C _chem_comp.name "1-(3-chloro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 Cl N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-16 _chem_comp.pdbx_modified_date 2017-11-10 _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 406.926 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1C _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 5VT7 _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 A1C C1 C1 C 0 1 Y N N -18.881 -13.040 10.801 2.908 -0.301 0.361 C1 A1C 1 A1C C2 C2 C 0 1 Y N N -18.704 -11.693 11.366 4.116 0.268 0.715 C2 A1C 2 A1C C3 C3 C 0 1 Y N N -20.120 -13.594 10.596 2.857 -1.622 -0.043 C3 A1C 3 A1C C4 C4 C 0 1 N N N -17.539 -13.803 10.375 1.643 0.517 0.421 C4 A1C 4 A1C C5 C5 C 0 1 Y N N -19.800 -10.979 11.741 5.276 -0.484 0.664 C5 A1C 5 A1C C6 C6 C 0 1 Y N N -21.021 -11.562 11.557 5.225 -1.807 0.260 C6 A1C 6 A1C C7 C7 C 0 1 Y N N -21.202 -12.808 10.993 4.016 -2.375 -0.093 C7 A1C 7 A1C C8 C8 C 0 1 N N N -18.642 -11.939 17.542 -4.852 -2.640 -0.374 C8 A1C 8 A1C C9 C9 C 0 1 N N N -18.902 -13.495 17.462 -5.368 -1.256 -0.771 C9 A1C 9 A1C C10 C10 C 0 1 Y N N -19.135 -15.611 13.006 -1.207 1.625 -0.672 C10 A1C 10 A1C C11 C11 C 0 1 Y N N -18.139 -15.464 13.973 -1.903 0.981 -1.688 C11 A1C 11 A1C C12 C12 C 0 1 Y N N -20.488 -15.217 13.316 -1.721 1.643 0.618 C12 A1C 12 A1C C13 C13 C 0 1 Y N N -20.808 -14.686 14.547 -2.923 1.021 0.890 C13 A1C 13 A1C C14 C14 C 0 1 Y N N -19.811 -14.502 15.509 -3.618 0.378 -0.125 C14 A1C 14 A1C C15 C15 C 0 1 N N N -22.243 -14.237 14.843 -3.483 1.038 2.289 C15 A1C 15 A1C C16 C16 C 0 1 Y N N -18.457 -14.915 15.221 -3.105 0.359 -1.415 C16 A1C 16 A1C C17 C17 C 0 1 N N N -22.247 -10.836 11.969 6.488 -2.627 0.205 C17 A1C 17 A1C C18 C18 C 0 1 N N N -22.163 -12.906 15.515 -5.010 1.097 2.228 C18 A1C 18 A1C C19 C19 C 0 1 N N N -21.265 -12.965 16.739 -5.525 0.057 1.270 C19 A1C 19 A1C C20 C20 C 0 1 N N N -17.673 -11.646 18.742 -5.406 -3.688 -1.342 C20 A1C 20 A1C CL CL1 CL 0 0 N N N -19.603 -9.358 12.449 6.795 0.230 1.108 CL A1C 21 A1C N1 N1 N 0 1 N N N -20.166 -13.957 16.834 -4.838 -0.253 0.155 N1 A1C 22 A1C N2 N2 N 0 1 N N N -18.910 -16.184 11.654 0.014 2.250 -0.948 N2 A1C 23 A1C O1 O1 O 0 1 N N N -16.332 -16.045 11.320 2.401 2.294 -1.419 O1 A1C 24 A1C O2 O2 O 0 1 N N N -21.508 -12.230 17.697 -6.572 -0.508 1.505 O2 A1C 25 A1C O3 O3 O 0 1 N N N -17.767 -16.251 9.350 1.006 0.392 -2.167 O3 A1C 26 A1C S S1 S 0 1 N N N -17.626 -15.619 10.708 1.378 1.339 -1.174 S A1C 27 A1C H1 H1 H 0 1 N N N -17.715 -11.275 11.482 4.156 1.301 1.030 H1 A1C 28 A1C H2 H2 H 0 1 N N N -20.249 -14.572 10.157 1.912 -2.066 -0.320 H2 A1C 29 A1C H3 H3 H 0 1 N N N -16.697 -13.380 10.942 0.798 -0.136 0.639 H3 A1C 30 A1C H4 H4 H 0 1 N N N -17.371 -13.649 9.299 1.734 1.268 1.206 H4 A1C 31 A1C H5 H5 H 0 1 N N N -22.205 -13.184 10.856 3.976 -3.407 -0.408 H5 A1C 32 A1C H6 H6 H 0 1 N N N -18.183 -11.593 16.604 -3.763 -2.648 -0.415 H6 A1C 33 A1C H7 H7 H 0 1 N N N -19.595 -11.413 17.700 -5.179 -2.873 0.639 H7 A1C 34 A1C H8 H8 H 0 1 N N N -18.887 -13.883 18.491 -5.041 -1.023 -1.785 H8 A1C 35 A1C H9 H9 H 0 1 N N N -18.072 -13.937 16.891 -6.457 -1.248 -0.731 H9 A1C 36 A1C H10 H10 H 0 1 N N N -17.126 -15.773 13.759 -1.503 0.967 -2.691 H10 A1C 37 A1C H11 H11 H 0 1 N N N -21.261 -15.340 12.572 -1.180 2.143 1.408 H11 A1C 38 A1C H12 H12 H 0 1 N N N -22.812 -14.151 13.905 -3.176 0.134 2.814 H12 A1C 39 A1C H13 H13 H 0 1 N N N -22.736 -14.964 15.505 -3.107 1.912 2.820 H13 A1C 40 A1C H14 H14 H 0 1 N N N -17.688 -14.800 15.970 -3.645 -0.141 -2.204 H14 A1C 41 A1C H15 H15 H 0 1 N N N -22.490 -11.088 13.012 6.645 -3.117 1.166 H15 A1C 42 A1C H16 H16 H 0 1 N N N -22.078 -9.753 11.883 6.397 -3.381 -0.577 H16 A1C 43 A1C H17 H17 H 0 1 N N N -23.083 -11.129 11.317 7.334 -1.977 -0.014 H17 A1C 44 A1C H18 H18 H 0 1 N N N -21.757 -12.169 14.806 -5.419 0.910 3.220 H18 A1C 45 A1C H19 H19 H 0 1 N N N -23.173 -12.598 15.825 -5.320 2.086 1.890 H19 A1C 46 A1C H20 H20 H 0 1 N N N -17.485 -10.564 18.807 -6.495 -3.681 -1.301 H20 A1C 47 A1C H21 H21 H 0 1 N N N -18.133 -11.995 19.678 -5.078 -3.455 -2.355 H21 A1C 48 A1C H22 H22 H 0 1 N N N -16.721 -12.174 18.582 -5.038 -4.674 -1.059 H22 A1C 49 A1C H23 H23 H 0 1 N N N -19.747 -16.028 11.130 0.061 3.217 -1.006 H23 A1C 50 # 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 A1C O3 S DOUB N N 1 A1C C4 S SING N N 2 A1C C4 C1 SING N N 3 A1C C3 C1 DOUB Y N 4 A1C C3 C7 SING Y N 5 A1C S O1 DOUB N N 6 A1C S N2 SING N N 7 A1C C1 C2 SING Y N 8 A1C C7 C6 DOUB Y N 9 A1C C2 C5 DOUB Y N 10 A1C C6 C5 SING Y N 11 A1C C6 C17 SING N N 12 A1C N2 C10 SING N N 13 A1C C5 CL SING N N 14 A1C C10 C12 DOUB Y N 15 A1C C10 C11 SING Y N 16 A1C C12 C13 SING Y N 17 A1C C11 C16 DOUB Y N 18 A1C C13 C15 SING N N 19 A1C C13 C14 DOUB Y N 20 A1C C15 C18 SING N N 21 A1C C16 C14 SING Y N 22 A1C C14 N1 SING N N 23 A1C C18 C19 SING N N 24 A1C C19 N1 SING N N 25 A1C C19 O2 DOUB N N 26 A1C N1 C9 SING N N 27 A1C C9 C8 SING N N 28 A1C C8 C20 SING N N 29 A1C C2 H1 SING N N 30 A1C C3 H2 SING N N 31 A1C C4 H3 SING N N 32 A1C C4 H4 SING N N 33 A1C C7 H5 SING N N 34 A1C C8 H6 SING N N 35 A1C C8 H7 SING N N 36 A1C C9 H8 SING N N 37 A1C C9 H9 SING N N 38 A1C C11 H10 SING N N 39 A1C C12 H11 SING N N 40 A1C C15 H12 SING N N 41 A1C C15 H13 SING N N 42 A1C C16 H14 SING N N 43 A1C C17 H15 SING N N 44 A1C C17 H16 SING N N 45 A1C C17 H17 SING N N 46 A1C C18 H18 SING N N 47 A1C C18 H19 SING N N 48 A1C C20 H20 SING N N 49 A1C C20 H21 SING N N 50 A1C C20 H22 SING N N 51 A1C N2 H23 SING N N 52 # 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 A1C SMILES ACDLabs 12.01 "c1(cc(Cl)c(C)cc1)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O" A1C InChI InChI 1.03 "InChI=1S/C20H23ClN2O3S/c1-3-10-23-19-8-7-17(12-16(19)6-9-20(23)24)22-27(25,26)13-15-5-4-14(2)18(21)11-15/h4-5,7-8,11-12,22H,3,6,9-10,13H2,1-2H3" A1C InChIKey InChI 1.03 DWKDMDLAHXJIMH-UHFFFAOYSA-N A1C SMILES_CANONICAL CACTVS 3.385 "CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(Cl)c3)ccc12" A1C SMILES CACTVS 3.385 "CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(Cl)c3)ccc12" A1C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(c3)Cl)C" A1C SMILES "OpenEye OEToolkits" 2.0.6 "CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(c3)Cl)C" # 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 A1C "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3-chloro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide" A1C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(3-chloranyl-4-methyl-phenyl)-~{N}-(2-oxidanylidene-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1C "Create component" 2017-05-16 RCSB A1C "Initial release" 2017-11-15 RCSB #