data_HHW # _chem_comp.id HHW _chem_comp.name "(~{E})-3-[3-[(4-chlorophenyl)carbamoyl]phenyl]prop-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 Cl N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-06 _chem_comp.pdbx_modified_date 2019-03-15 _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 301.724 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HHW _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 6Q4K _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 HHW C4 C1 C 0 1 Y N N 25.334 -6.447 -18.757 3.206 0.336 0.022 C4 HHW 1 HHW C14 C2 C 0 1 Y N N 20.909 -7.027 -11.835 -4.518 -1.170 0.563 C14 HHW 2 HHW C5 C3 C 0 1 Y N N 24.614 -7.408 -19.477 3.418 1.717 0.091 C5 HHW 3 HHW C6 C4 C 0 1 Y N N 23.802 -8.328 -18.825 2.343 2.579 0.169 C6 HHW 4 HHW C11 C5 C 0 1 Y N N 23.548 -6.474 -12.422 -3.890 1.300 -0.522 C11 HHW 5 HHW C7 C6 C 0 1 Y N N 23.677 -8.276 -17.450 1.053 2.086 0.178 C7 HHW 6 HHW C8 C7 C 0 1 Y N N 24.415 -7.345 -16.719 0.826 0.709 0.109 C8 HHW 7 HHW C9 C8 C 0 1 N N N 24.318 -7.263 -15.233 -0.556 0.185 0.120 C9 HHW 8 HHW C10 C9 C 0 1 Y N N 22.706 -6.959 -13.413 -2.907 0.547 0.108 C10 HHW 9 HHW C12 C10 C 0 1 Y N N 23.081 -6.305 -11.130 -5.179 0.814 -0.611 C12 HHW 10 HHW C13 C11 C 0 1 Y N N 21.763 -6.571 -10.858 -5.495 -0.417 -0.065 C13 HHW 11 HHW N1 N1 N 0 1 N N N 23.077 -7.141 -14.747 -1.599 1.035 0.196 N1 HHW 12 HHW C3 C12 C 0 1 N N N 26.161 -5.416 -19.393 4.353 -0.584 -0.054 C3 HHW 13 HHW O1 O1 O 0 1 N N N 27.179 -2.884 -20.243 8.007 -0.519 -0.147 O1 HHW 14 HHW C1 C13 C 0 1 N N N 26.870 -3.786 -21.059 6.750 -1.008 -0.139 C1 HHW 15 HHW O2 O2 O 0 1 N N N 27.169 -3.783 -22.236 6.564 -2.209 -0.194 O2 HHW 16 HHW C2 C14 C 0 1 N N N 26.063 -4.936 -20.586 5.611 -0.094 -0.063 C2 HHW 17 HHW O3 O3 O 0 1 N N N 25.323 -7.256 -14.525 -0.752 -1.013 0.060 O3 HHW 18 HHW CL1 CL1 CL 0 0 N N N 21.156 -6.322 -9.259 -7.120 -1.020 -0.167 CL1 HHW 19 HHW C15 C15 C 0 1 Y N N 21.376 -7.178 -13.124 -3.226 -0.691 0.651 C15 HHW 20 HHW C16 C16 C 0 1 Y N N 25.249 -6.458 -17.368 1.905 -0.168 0.030 C16 HHW 21 HHW H1 H1 H 0 1 N N N 19.883 -7.264 -11.595 -4.768 -2.130 0.989 H1 HHW 22 HHW H2 H2 H 0 1 N N N 24.691 -7.435 -20.554 4.424 2.110 0.085 H2 HHW 23 HHW H3 H3 H 0 1 N N N 23.271 -9.080 -19.390 2.511 3.645 0.223 H3 HHW 24 HHW H4 H4 H 0 1 N N N 24.572 -6.227 -12.660 -3.644 2.262 -0.948 H4 HHW 25 HHW H5 H5 H 0 1 N N N 23.009 -8.955 -16.942 0.216 2.767 0.240 H5 HHW 26 HHW H6 H6 H 0 1 N N N 23.745 -5.969 -10.347 -5.944 1.399 -1.101 H6 HHW 27 HHW H7 H7 H 0 1 N N N 22.333 -7.185 -15.413 -1.443 1.985 0.312 H7 HHW 28 HHW H8 H8 H 0 1 N N N 26.954 -5.006 -18.784 4.188 -1.650 -0.104 H8 HHW 29 HHW H9 H9 H 0 1 N N N 27.677 -2.209 -20.690 8.693 -1.198 -0.199 H9 HHW 30 HHW H10 H10 H 0 1 N N N 25.363 -5.392 -21.270 5.775 0.972 -0.014 H10 HHW 31 HHW H11 H11 H 0 1 N N N 20.696 -7.469 -13.911 -2.464 -1.278 1.141 H11 HHW 32 HHW H12 H12 H 0 1 N N N 25.843 -5.764 -16.791 1.735 -1.234 -0.023 H12 HHW 33 # # 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 HHW O2 C1 DOUB N N 1 HHW C1 C2 SING N N 2 HHW C1 O1 SING N N 3 HHW C2 C3 DOUB N E 4 HHW C5 C6 DOUB Y N 5 HHW C5 C4 SING Y N 6 HHW C3 C4 SING N N 7 HHW C6 C7 SING Y N 8 HHW C4 C16 DOUB Y N 9 HHW C7 C8 DOUB Y N 10 HHW C16 C8 SING Y N 11 HHW C8 C9 SING N N 12 HHW C9 N1 SING N N 13 HHW C9 O3 DOUB N N 14 HHW N1 C10 SING N N 15 HHW C10 C15 DOUB Y N 16 HHW C10 C11 SING Y N 17 HHW C15 C14 SING Y N 18 HHW C11 C12 DOUB Y N 19 HHW C14 C13 DOUB Y N 20 HHW C12 C13 SING Y N 21 HHW C13 CL1 SING N N 22 HHW C14 H1 SING N N 23 HHW C5 H2 SING N N 24 HHW C6 H3 SING N N 25 HHW C11 H4 SING N N 26 HHW C7 H5 SING N N 27 HHW C12 H6 SING N N 28 HHW N1 H7 SING N N 29 HHW C3 H8 SING N N 30 HHW O1 H9 SING N N 31 HHW C2 H10 SING N N 32 HHW C15 H11 SING N N 33 HHW C16 H12 SING N N 34 # # 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 HHW InChI InChI 1.03 "InChI=1S/C16H12ClNO3/c17-13-5-7-14(8-6-13)18-16(21)12-3-1-2-11(10-12)4-9-15(19)20/h1-10H,(H,18,21)(H,19,20)/b9-4+" HHW InChIKey InChI 1.03 LCXLBLQWTJEACF-RUDMXATFSA-N HHW SMILES_CANONICAL CACTVS 3.385 "OC(=O)\C=C\c1cccc(c1)C(=O)Nc2ccc(Cl)cc2" HHW SMILES CACTVS 3.385 "OC(=O)C=Cc1cccc(c1)C(=O)Nc2ccc(Cl)cc2" HHW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)Nc2ccc(cc2)Cl)/C=C/C(=O)O" HHW SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)Nc2ccc(cc2)Cl)C=CC(=O)O" # _pdbx_chem_comp_identifier.comp_id HHW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(~{E})-3-[3-[(4-chlorophenyl)carbamoyl]phenyl]prop-2-enoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HHW "Create component" 2018-12-06 EBI HHW "Initial release" 2019-03-20 RCSB ##