data_MW4 # _chem_comp.id MW4 _chem_comp.name "ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 Cl F N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-22 _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 328.766 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MW4 _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 6ONF _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 MW4 C12 C1 C 0 1 Y N N -5.888 15.945 -16.054 -3.059 -0.644 0.489 C12 MW4 1 MW4 C17 C2 C 0 1 Y N N -4.401 15.390 -18.433 -4.051 1.843 -0.226 C17 MW4 2 MW4 C18 C3 C 0 1 Y N N -3.723 15.655 -17.205 -2.698 1.682 -0.000 C18 MW4 3 MW4 C19 C4 C 0 1 N N N -2.679 17.989 -12.100 1.697 -2.424 -0.100 C19 MW4 4 MW4 C20 C5 C 0 1 N N N -1.473 18.068 -11.133 3.210 -2.581 0.071 C20 MW4 5 MW4 C21 C6 C 0 1 N N N -1.555 16.982 -10.006 3.928 -1.545 -0.800 C21 MW4 6 MW4 C01 C7 C 0 1 N N N -5.586 15.406 -6.356 7.905 1.221 0.275 C01 MW4 7 MW4 C02 C8 C 0 1 N N N -5.725 16.710 -7.212 6.442 1.668 0.291 C02 MW4 8 MW4 C04 C9 C 0 1 N N N -3.605 16.617 -8.542 4.264 0.783 -0.121 C04 MW4 9 MW4 C06 C10 C 0 1 N N N -3.607 15.918 -10.971 1.968 0.026 -0.507 C06 MW4 10 MW4 C07 C11 C 0 1 N N S -3.077 16.519 -12.333 1.272 -1.028 0.361 C07 MW4 11 MW4 C08 C12 C 0 1 N N N -4.107 16.366 -13.492 -0.222 -0.886 0.223 C08 MW4 12 MW4 C11 C13 C 0 1 Y N N -4.429 15.949 -16.029 -2.196 0.436 0.353 C11 MW4 13 MW4 C13 C14 C 0 1 Y N N -6.500 15.685 -17.265 -4.414 -0.477 0.268 C13 MW4 14 MW4 C15 C15 C 0 1 Y N N -5.791 15.410 -18.452 -4.910 0.767 -0.089 C15 MW4 15 MW4 F14 F1 F 0 1 N N N -7.908 15.705 -17.276 -5.254 -1.527 0.400 F14 MW4 16 MW4 N05 N1 N 0 1 N N N -2.933 16.496 -9.785 3.418 -0.209 -0.463 N05 MW4 17 MW4 N10 N2 N 0 1 N N N -3.655 16.166 -14.834 -0.824 0.269 0.571 N10 MW4 18 MW4 O03 O1 O 0 1 N N N -5.021 16.596 -8.497 5.590 0.554 -0.086 O03 MW4 19 MW4 O09 O2 O 0 1 N N N -5.313 16.411 -13.213 -0.882 -1.810 -0.202 O09 MW4 20 MW4 O22 O3 O 0 1 N N N -2.964 16.740 -7.489 3.830 1.884 0.155 O22 MW4 21 MW4 CL1 CL1 CL 0 0 N N N -6.581 15.088 -19.960 -6.610 0.974 -0.373 CL1 MW4 22 MW4 H1 H1 H 0 1 N N N -6.466 16.137 -15.162 -2.671 -1.614 0.764 H1 MW4 23 MW4 H2 H2 H 0 1 N N N -3.843 15.177 -19.333 -4.440 2.812 -0.500 H2 MW4 24 MW4 H3 H3 H 0 1 N N N -2.644 15.629 -17.181 -2.029 2.524 -0.100 H3 MW4 25 MW4 H4 H4 H 0 1 N N N -2.405 18.448 -13.061 1.434 -2.556 -1.149 H4 MW4 26 MW4 H5 H5 H 0 1 N N N -3.531 18.532 -11.664 1.184 -3.176 0.500 H5 MW4 27 MW4 H6 H6 H 0 1 N N N -0.547 17.916 -11.707 3.476 -2.424 1.117 H6 MW4 28 MW4 H7 H7 H 0 1 N N N -1.456 19.064 -10.666 3.509 -3.583 -0.235 H7 MW4 29 MW4 H8 H8 H 0 1 N N N -0.922 16.129 -10.292 5.000 -1.586 -0.607 H8 MW4 30 MW4 H9 H9 H 0 1 N N N -1.181 17.418 -9.068 3.735 -1.755 -1.852 H9 MW4 31 MW4 H10 H10 H 0 1 N N N -6.125 15.532 -5.405 8.544 2.057 0.558 H10 MW4 32 MW4 H11 H11 H 0 1 N N N -6.013 14.557 -6.910 8.042 0.403 0.983 H11 MW4 33 MW4 H12 H12 H 0 1 N N N -4.522 15.213 -6.152 8.170 0.883 -0.726 H12 MW4 34 MW4 H13 H13 H 0 1 N N N -5.301 17.554 -6.647 6.176 2.007 1.292 H13 MW4 35 MW4 H14 H14 H 0 1 N N N -6.792 16.897 -7.406 6.304 2.486 -0.417 H14 MW4 36 MW4 H15 H15 H 0 1 N N N -4.686 16.119 -10.895 1.616 -0.057 -1.535 H15 MW4 37 MW4 H16 H16 H 0 1 N N N -3.436 14.831 -10.977 1.747 1.022 -0.123 H16 MW4 38 MW4 H17 H17 H 0 1 N N N -2.171 15.961 -12.612 1.557 -0.886 1.403 H17 MW4 39 MW4 H18 H18 H 0 1 N N N -2.663 16.179 -14.960 -0.306 0.984 0.973 H18 MW4 40 # # 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 MW4 CL1 C15 SING N N 1 MW4 C15 C17 DOUB Y N 2 MW4 C15 C13 SING Y N 3 MW4 C17 C18 SING Y N 4 MW4 F14 C13 SING N N 5 MW4 C13 C12 DOUB Y N 6 MW4 C18 C11 DOUB Y N 7 MW4 C12 C11 SING Y N 8 MW4 C11 N10 SING N N 9 MW4 N10 C08 SING N N 10 MW4 C08 O09 DOUB N N 11 MW4 C08 C07 SING N N 12 MW4 C07 C19 SING N N 13 MW4 C07 C06 SING N N 14 MW4 C19 C20 SING N N 15 MW4 C20 C21 SING N N 16 MW4 C06 N05 SING N N 17 MW4 C21 N05 SING N N 18 MW4 N05 C04 SING N N 19 MW4 C04 O03 SING N N 20 MW4 C04 O22 DOUB N N 21 MW4 O03 C02 SING N N 22 MW4 C02 C01 SING N N 23 MW4 C12 H1 SING N N 24 MW4 C17 H2 SING N N 25 MW4 C18 H3 SING N N 26 MW4 C19 H4 SING N N 27 MW4 C19 H5 SING N N 28 MW4 C20 H6 SING N N 29 MW4 C20 H7 SING N N 30 MW4 C21 H8 SING N N 31 MW4 C21 H9 SING N N 32 MW4 C01 H10 SING N N 33 MW4 C01 H11 SING N N 34 MW4 C01 H12 SING N N 35 MW4 C02 H13 SING N N 36 MW4 C02 H14 SING N N 37 MW4 C06 H15 SING N N 38 MW4 C06 H16 SING N N 39 MW4 C07 H17 SING N N 40 MW4 N10 H18 SING N N 41 # # 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 MW4 SMILES ACDLabs 12.01 "c1c(ccc(c1F)Cl)NC(C2CCCN(C(OCC)=O)C2)=O" MW4 InChI InChI 1.03 "InChI=1S/C15H18ClFN2O3/c1-2-22-15(21)19-7-3-4-10(9-19)14(20)18-11-5-6-12(16)13(17)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,20)/t10-/m0/s1" MW4 InChIKey InChI 1.03 WBCXRKGXRIKPBA-JTQLQIEISA-N MW4 SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2" MW4 SMILES CACTVS 3.385 "CCOC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2" MW4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl" MW4 SMILES "OpenEye OEToolkits" 2.0.7 "CCOC(=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 MW4 "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate" MW4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "ethyl (3~{S})-3-[(4-chloranyl-3-fluoranyl-phenyl)carbamoyl]piperidine-1-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MW4 "Create component" 2019-04-22 RCSB MW4 "Modify name" 2019-06-12 RCSB MW4 "Initial release" 2019-10-23 RCSB ##