data_MWD # _chem_comp.id MWD _chem_comp.name "(3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H21 Cl F N3 O2" _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 341.808 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MWD _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 6ONH _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 MWD O10 O1 O 0 1 N N N 0.390 11.517 8.063 -1.222 -2.090 -0.318 O10 MWD 1 MWD C18 C1 C 0 1 Y N N 1.556 12.211 2.907 -4.762 -0.909 0.517 C18 MWD 2 MWD C19 C2 C 0 1 Y N N 1.284 12.922 4.067 -3.386 -0.999 0.606 C19 MWD 3 MWD C20 C3 C 0 1 N N N -1.050 14.332 9.096 1.352 -2.689 -0.085 C20 MWD 4 MWD C21 C4 C 0 1 N N N -1.035 15.471 10.053 2.856 -2.834 0.155 C21 MWD 5 MWD C22 C5 C 0 1 N N N 0.120 15.302 11.073 3.608 -1.823 -0.717 C22 MWD 6 MWD C01 C6 C 0 1 N N N 0.263 9.167 15.624 8.538 2.139 0.388 C01 MWD 7 MWD C02 C7 C 0 1 N N N 0.805 10.123 14.557 7.594 0.968 0.105 C02 MWD 8 MWD C03 C8 C 0 1 N N N -0.140 11.272 14.227 6.145 1.454 0.169 C03 MWD 9 MWD C05 C9 C 0 1 N N N -0.001 13.281 12.717 3.908 0.527 -0.099 C05 MWD 10 MWD C07 C10 C 0 1 N N N 0.854 13.087 10.236 1.633 -0.253 -0.558 C07 MWD 11 MWD C08 C11 C 0 1 N N S 0.313 13.741 8.936 0.903 -1.281 0.312 C08 MWD 12 MWD C09 C12 C 0 1 N N N 0.464 12.665 7.787 -0.584 -1.150 0.105 C09 MWD 13 MWD C12 C13 C 0 1 Y N N 0.957 12.268 5.254 -2.598 0.102 0.301 C12 MWD 14 MWD C13 C14 C 0 1 Y N N 0.933 10.878 5.271 -3.194 1.293 -0.093 C13 MWD 15 MWD C14 C15 C 0 1 Y N N 1.206 10.165 4.102 -4.571 1.378 -0.181 C14 MWD 16 MWD C16 C16 C 0 1 Y N N 1.513 10.831 2.931 -5.356 0.277 0.125 C16 MWD 17 MWD F15 F1 F 0 1 N N N 1.171 8.801 4.093 -5.153 2.536 -0.563 F15 MWD 18 MWD N04 N1 N 0 1 N N N 0.197 11.862 12.946 5.241 0.333 -0.102 N04 MWD 19 MWD N06 N2 N 0 1 N N N 0.327 13.852 11.420 3.080 -0.479 -0.445 N06 MWD 20 MWD N11 N3 N 0 1 N N N 0.723 13.106 6.427 -1.204 0.012 0.390 N11 MWD 21 MWD O23 O2 O 0 1 N N N -0.422 13.971 13.581 3.451 1.609 0.216 O23 MWD 22 MWD CL1 CL1 CL 0 0 N N N 1.855 9.887 1.455 -7.085 0.386 0.015 CL1 MWD 23 MWD H1 H1 H 0 1 N N N 1.799 12.732 1.993 -5.375 -1.768 0.751 H1 MWD 24 MWD H2 H2 H 0 1 N N N 1.326 14.001 4.050 -2.924 -1.926 0.913 H2 MWD 25 MWD H3 H3 H 0 1 N N N -1.403 14.690 8.118 1.135 -2.856 -1.140 H3 MWD 26 MWD H4 H4 H 0 1 N N N -1.735 13.557 9.471 0.816 -3.424 0.516 H4 MWD 27 MWD H5 H5 H 0 1 N N N -0.894 16.410 9.497 3.077 -2.643 1.205 H5 MWD 28 MWD H6 H6 H 0 1 N N N -1.993 15.504 10.592 3.171 -3.844 -0.106 H6 MWD 29 MWD H7 H7 H 0 1 N N N 1.047 15.703 10.637 4.671 -1.854 -0.477 H7 MWD 30 MWD H8 H8 H 0 1 N N N -0.125 15.859 11.989 3.461 -2.068 -1.769 H8 MWD 31 MWD H9 H9 H 0 1 N N N 0.996 8.368 15.808 9.570 1.793 0.343 H9 MWD 32 MWD H10 H10 H 0 1 N N N 0.084 9.722 16.557 8.383 2.919 -0.358 H10 MWD 33 MWD H11 H11 H 0 1 N N N -0.681 8.724 15.274 8.332 2.540 1.380 H11 MWD 34 MWD H12 H12 H 0 1 N N N 0.988 9.549 13.637 7.800 0.567 -0.887 H12 MWD 35 MWD H13 H13 H 0 1 N N N 1.753 10.546 14.920 7.749 0.189 0.851 H13 MWD 36 MWD H14 H14 H 0 1 N N N -0.061 12.040 15.010 5.939 1.855 1.161 H14 MWD 37 MWD H15 H15 H 0 1 N N N -1.171 10.892 14.189 5.990 2.234 -0.578 H15 MWD 38 MWD H16 H16 H 0 1 N N N 0.517 12.041 10.292 1.325 -0.369 -1.598 H16 MWD 39 MWD H17 H17 H 0 1 N N N 1.954 13.118 10.235 1.393 0.754 -0.217 H17 MWD 40 MWD H18 H18 H 0 1 N N N 1.000 14.562 8.685 1.142 -1.105 1.360 H18 MWD 41 MWD H19 H19 H 0 1 N N N 0.704 10.351 6.186 -2.583 2.151 -0.331 H19 MWD 42 MWD H20 H20 H 0 1 N N N 0.568 11.288 12.216 5.603 -0.548 -0.283 H20 MWD 43 MWD H21 H21 H 0 1 N N N 0.743 14.095 6.277 -0.684 0.786 0.658 H21 MWD 44 # # 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 MWD CL1 C16 SING N N 1 MWD C18 C16 DOUB Y N 2 MWD C18 C19 SING Y N 3 MWD C16 C14 SING Y N 4 MWD C19 C12 DOUB Y N 5 MWD F15 C14 SING N N 6 MWD C14 C13 DOUB Y N 7 MWD C12 C13 SING Y N 8 MWD C12 N11 SING N N 9 MWD N11 C09 SING N N 10 MWD C09 O10 DOUB N N 11 MWD C09 C08 SING N N 12 MWD C08 C20 SING N N 13 MWD C08 C07 SING N N 14 MWD C20 C21 SING N N 15 MWD C21 C22 SING N N 16 MWD C07 N06 SING N N 17 MWD C22 N06 SING N N 18 MWD N06 C05 SING N N 19 MWD C05 N04 SING N N 20 MWD C05 O23 DOUB N N 21 MWD N04 C03 SING N N 22 MWD C03 C02 SING N N 23 MWD C02 C01 SING N N 24 MWD C18 H1 SING N N 25 MWD C19 H2 SING N N 26 MWD C20 H3 SING N N 27 MWD C20 H4 SING N N 28 MWD C21 H5 SING N N 29 MWD C21 H6 SING N N 30 MWD C22 H7 SING N N 31 MWD C22 H8 SING N N 32 MWD C01 H9 SING N N 33 MWD C01 H10 SING N N 34 MWD C01 H11 SING N N 35 MWD C02 H12 SING N N 36 MWD C02 H13 SING N N 37 MWD C03 H14 SING N N 38 MWD C03 H15 SING N N 39 MWD C07 H16 SING N N 40 MWD C07 H17 SING N N 41 MWD C08 H18 SING N N 42 MWD C13 H19 SING N N 43 MWD N04 H20 SING N N 44 MWD N11 H21 SING N N 45 # # 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 MWD SMILES ACDLabs 12.01 "O=C(C1CCCN(C(NCCC)=O)C1)Nc2ccc(c(c2)F)Cl" MWD InChI InChI 1.03 "InChI=1S/C16H21ClFN3O2/c1-2-7-19-16(23)21-8-3-4-11(10-21)15(22)20-12-5-6-13(17)14(18)9-12/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,19,23)(H,20,22)/t11-/m0/s1" MWD InChIKey InChI 1.03 YXSFKFUFRNSJGC-NSHDSACASA-N MWD SMILES_CANONICAL CACTVS 3.385 "CCCNC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2" MWD SMILES CACTVS 3.385 "CCCNC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2" MWD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCNC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl" MWD SMILES "OpenEye OEToolkits" 2.0.7 "CCCNC(=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 MWD "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide" MWD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-~{N}3-(4-chloranyl-3-fluoranyl-phenyl)-~{N}1-propyl-piperidine-1,3-dicarboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MWD "Create component" 2019-04-23 RCSB MWD "Modify name" 2019-06-20 RCSB MWD "Initial release" 2019-10-23 RCSB ##