data_MWA # _chem_comp.id MWA _chem_comp.name "(3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 Cl F 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 2019-04-23 _chem_comp.pdbx_modified_date 2019-10-18 _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 334.794 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MWA _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 6ONV _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 MWA C11 C1 C 0 1 Y N N -4.195 15.970 -15.996 2.355 0.486 0.090 C11 MWA 1 MWA C13 C2 C 0 1 Y N N -6.224 15.840 -17.201 4.657 0.515 0.765 C13 MWA 2 MWA C15 C3 C 0 1 Y N N -5.474 15.621 -18.389 4.957 -0.402 -0.231 C15 MWA 3 MWA C17 C4 C 0 1 Y N N -4.077 15.579 -18.380 3.960 -0.869 -1.068 C17 MWA 4 MWA C18 C5 C 0 1 Y N N -3.466 15.756 -17.167 2.661 -0.428 -0.910 C18 MWA 5 MWA C20 C6 C 0 1 N N N -1.458 18.102 -11.237 -3.005 2.305 -0.886 C20 MWA 6 MWA C21 C7 C 0 1 N N N -1.238 16.860 -10.345 -3.995 1.190 -1.239 C21 MWA 7 MWA C02 C8 C 0 1 N N N -0.580 14.892 -8.839 -5.673 -1.902 -0.553 C02 MWA 8 MWA C06 C9 C 0 1 N N N -3.356 15.898 -10.918 -2.379 -0.511 -0.297 C06 MWA 9 MWA C07 C10 C 0 1 N N S -2.880 16.482 -12.264 -1.407 0.623 0.045 C07 MWA 10 MWA C08 C11 C 0 1 N N N -3.986 16.381 -13.412 0.008 0.106 -0.013 C08 MWA 11 MWA C12 C12 C 0 1 Y N N -5.575 16.012 -16.006 3.357 0.959 0.926 C12 MWA 12 MWA C19 C13 C 0 1 N N N -2.548 17.856 -12.161 -1.578 1.758 -0.967 C19 MWA 13 MWA F14 F1 F 0 1 N N N -7.594 15.888 -17.215 5.633 0.974 1.578 F14 MWA 14 MWA N05 N1 N 0 1 N N N -2.482 16.360 -9.938 -3.740 0.038 -0.364 N05 MWA 15 MWA N10 N2 N 0 1 N N N -3.446 16.164 -14.750 1.038 0.934 0.250 N10 MWA 16 MWA O03 O1 O 0 1 N N N -3.418 14.297 -8.968 -5.885 0.436 0.715 O03 MWA 17 MWA O04 O2 O 0 1 N N N -2.548 16.605 -7.648 -4.304 -1.229 1.636 O04 MWA 18 MWA O09 O3 O 0 1 N N N -5.147 16.521 -13.152 0.219 -1.054 -0.296 O09 MWA 19 MWA S01 S1 S 0 1 N N N -2.308 15.525 -8.876 -4.964 -0.630 0.530 S01 MWA 20 MWA CL1 CL1 CL 0 0 N N N -6.356 15.372 -19.972 6.589 -0.959 -0.432 CL1 MWA 21 MWA H1 H1 H 0 1 N N N -3.508 15.415 -19.283 4.197 -1.583 -1.843 H1 MWA 22 MWA H2 H2 H 0 1 N N N -2.388 15.729 -17.115 1.883 -0.794 -1.564 H2 MWA 23 MWA H3 H3 H 0 1 N N N -0.539 18.312 -11.804 -3.119 3.129 -1.591 H3 MWA 24 MWA H4 H4 H 0 1 N N N -1.704 18.967 -10.604 -3.202 2.661 0.125 H4 MWA 25 MWA H5 H5 H 0 1 N N N -0.700 16.088 -10.915 -5.014 1.546 -1.087 H5 MWA 26 MWA H6 H6 H 0 1 N N N -0.647 17.142 -9.461 -3.859 0.896 -2.279 H6 MWA 27 MWA H7 H7 H 0 1 N N N -0.454 14.220 -7.978 -4.906 -2.634 -0.804 H7 MWA 28 MWA H8 H8 H 0 1 N N N -0.372 14.341 -9.768 -6.496 -2.399 -0.039 H8 MWA 29 MWA H9 H9 H 0 1 N N N 0.118 15.737 -8.750 -6.043 -1.436 -1.466 H9 MWA 30 MWA H10 H10 H 0 1 N N N -4.380 16.237 -10.701 -2.112 -0.944 -1.261 H10 MWA 31 MWA H11 H11 H 0 1 N N N -3.334 14.799 -10.955 -2.333 -1.280 0.474 H11 MWA 32 MWA H12 H12 H 0 1 N N N -2.002 15.909 -12.597 -1.619 0.994 1.047 H12 MWA 33 MWA H13 H13 H 0 1 N N N -6.130 16.176 -15.094 3.122 1.673 1.701 H13 MWA 34 MWA H14 H14 H 0 1 N N N -2.255 18.223 -13.156 -1.390 1.380 -1.972 H14 MWA 35 MWA H15 H15 H 0 1 N N N -3.435 18.407 -11.814 -0.870 2.556 -0.741 H15 MWA 36 MWA H16 H16 H 0 1 N N N -2.449 16.145 -14.826 0.868 1.840 0.551 H16 MWA 37 # # 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 MWA CL1 C15 SING N N 1 MWA C15 C17 DOUB Y N 2 MWA C15 C13 SING Y N 3 MWA C17 C18 SING Y N 4 MWA F14 C13 SING N N 5 MWA C13 C12 DOUB Y N 6 MWA C18 C11 DOUB Y N 7 MWA C12 C11 SING Y N 8 MWA C11 N10 SING N N 9 MWA N10 C08 SING N N 10 MWA C08 O09 DOUB N N 11 MWA C08 C07 SING N N 12 MWA C07 C19 SING N N 13 MWA C07 C06 SING N N 14 MWA C19 C20 SING N N 15 MWA C20 C21 SING N N 16 MWA C06 N05 SING N N 17 MWA C21 N05 SING N N 18 MWA N05 S01 SING N N 19 MWA O03 S01 DOUB N N 20 MWA S01 C02 SING N N 21 MWA S01 O04 DOUB N N 22 MWA C17 H1 SING N N 23 MWA C18 H2 SING N N 24 MWA C20 H3 SING N N 25 MWA C20 H4 SING N N 26 MWA C21 H5 SING N N 27 MWA C21 H6 SING N N 28 MWA C02 H7 SING N N 29 MWA C02 H8 SING N N 30 MWA C02 H9 SING N N 31 MWA C06 H10 SING N N 32 MWA C06 H11 SING N N 33 MWA C07 H12 SING N N 34 MWA C12 H13 SING N N 35 MWA C19 H14 SING N N 36 MWA C19 H15 SING N N 37 MWA N10 H16 SING N N 38 # # 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 MWA SMILES ACDLabs 12.01 "c2(NC(C1CN(CCC1)S(C)(=O)=O)=O)ccc(c(c2)F)Cl" MWA InChI InChI 1.03 "InChI=1S/C13H16ClFN2O3S/c1-21(19,20)17-6-2-3-9(8-17)13(18)16-10-4-5-11(14)12(15)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,18)/t9-/m0/s1" MWA InChIKey InChI 1.03 GRRLMNOEYDEZJF-VIFPVBQESA-N MWA SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2" MWA SMILES CACTVS 3.385 "C[S](=O)(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2" MWA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl" MWA SMILES "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)N1CCCC(C1)C(=O)Nc2ccc(c(c2)F)Cl" # # 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 MWA "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide" MWA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-~{N}-(4-chloranyl-3-fluoranyl-phenyl)-1-methylsulfonyl-piperidine-3-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 MWA "Create component" 2019-04-23 RCSB MWA "Modify name" 2019-06-20 RCSB MWA "Initial release" 2019-10-23 RCSB ##