data_YAZ # _chem_comp.id YAZ _chem_comp.name "(2E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 Cl O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-19 _chem_comp.pdbx_modified_date 2019-05-24 _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 198.603 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YAZ _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 6MHN _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 YAZ C1 C1 C 0 1 N N N 3.572 -11.560 -0.947 4.016 -0.177 0.006 C1 YAZ 1 YAZ "C1'" C2 C 0 1 Y N N 7.000 -12.845 -1.711 0.271 0.019 -0.003 "C1'" YAZ 2 YAZ C2 C3 C 0 1 N N N 4.672 -12.122 -1.720 2.693 0.335 0.001 C2 YAZ 3 YAZ "C2'" C4 C 0 1 Y N N 8.028 -13.285 -0.885 -0.821 -0.857 -0.001 "C2'" YAZ 4 YAZ C3 C5 C 0 1 N N N 5.824 -12.232 -1.068 1.641 -0.512 0.002 C3 YAZ 5 YAZ "C3'" C6 C 0 1 Y N N 9.118 -13.898 -1.462 -2.104 -0.354 -0.006 "C3'" YAZ 6 YAZ "C4'" C7 C 0 1 Y N N 9.191 -14.110 -2.908 -2.314 1.021 -0.014 "C4'" YAZ 7 YAZ "C5'" C8 C 0 1 Y N N 8.126 -13.693 -3.692 -1.232 1.894 -0.016 "C5'" YAZ 8 YAZ "C6'" C9 C 0 1 Y N N 7.041 -13.078 -3.086 0.053 1.402 -0.016 "C6'" YAZ 9 YAZ O2 O1 O 0 1 N N N 3.401 -12.054 0.188 4.202 -1.379 0.012 O2 YAZ 10 YAZ "O4'" O2 O 0 1 N N N 10.277 -14.717 -3.447 -3.580 1.512 -0.019 "O4'" YAZ 11 YAZ CL13 CL1 CL 0 0 N N N 10.481 -14.447 -0.456 -3.460 -1.438 -0.004 CL13 YAZ 12 YAZ O1 O3 O 0 1 N Y N 2.171 -11.218 -1.967 5.067 0.669 -0.001 O1 YAZ 13 YAZ H1 H1 H 0 1 N N N 4.559 -12.427 -2.750 2.527 1.402 -0.004 H1 YAZ 14 YAZ H2 H2 H 0 1 N N N 7.973 -13.149 0.185 -0.659 -1.925 0.004 H2 YAZ 15 YAZ H3 H3 H 0 1 N N N 5.900 -11.868 -0.054 1.807 -1.579 0.008 H3 YAZ 16 YAZ H4 H4 H 0 1 N N N 8.141 -13.845 -4.761 -1.401 2.961 -0.026 H4 YAZ 17 YAZ H5 H5 H 0 1 N N N 6.204 -12.771 -3.696 0.892 2.081 -0.017 H5 YAZ 18 YAZ H6 H6 H 0 1 N N N 10.897 -14.928 -2.759 -3.949 1.658 0.863 H6 YAZ 19 YAZ H7 H7 H 0 1 N N N 1.377 -11.465 -1.508 5.927 0.228 -0.001 H7 YAZ 20 # # 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 YAZ "C5'" "C6'" DOUB Y N 1 YAZ "C5'" "C4'" SING Y N 2 YAZ "O4'" "C4'" SING N N 3 YAZ "C6'" "C1'" SING Y N 4 YAZ "C4'" "C3'" DOUB Y N 5 YAZ C2 C3 DOUB N E 6 YAZ C2 C1 SING N N 7 YAZ "C1'" C3 SING N N 8 YAZ "C1'" "C2'" DOUB Y N 9 YAZ "C3'" "C2'" SING Y N 10 YAZ "C3'" CL13 SING N N 11 YAZ C1 O2 DOUB N N 12 YAZ C1 O1 SING N N 13 YAZ C2 H1 SING N N 14 YAZ "C2'" H2 SING N N 15 YAZ C3 H3 SING N N 16 YAZ "C5'" H4 SING N N 17 YAZ "C6'" H5 SING N N 18 YAZ "O4'" H6 SING N N 19 YAZ O1 H7 SING N N 20 # # 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 YAZ SMILES ACDLabs 12.01 "C(=O)(O)\C=C\c1cc(Cl)c(cc1)O" YAZ InChI InChI 1.03 "InChI=1S/C9H7ClO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5,11H,(H,12,13)/b4-2+" YAZ InChIKey InChI 1.03 VOTXWNQLOVWHNB-DUXPYHPUSA-N YAZ SMILES_CANONICAL CACTVS 3.385 "OC(=O)\C=C\c1ccc(O)c(Cl)c1" YAZ SMILES CACTVS 3.385 "OC(=O)C=Cc1ccc(O)c(Cl)c1" YAZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1/C=C/C(=O)O)Cl)O" YAZ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1C=CC(=O)O)Cl)O" # # 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 YAZ "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoic acid" YAZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-3-(3-chloranyl-4-oxidanyl-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 YAZ "Create component" 2018-09-19 RCSB YAZ "Initial release" 2019-05-29 RCSB ##