data_YYZ # _chem_comp.id YYZ _chem_comp.name "(2E)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H6 Cl2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-18 _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 233.048 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YYZ _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 6MHI _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 YYZ C1 C1 C 0 1 N N N 11.776 3.021 -6.927 4.294 -0.180 0.005 C1 YYZ 1 YYZ "C1'" C2 C 0 1 Y N N 14.586 0.545 -6.220 0.554 -0.452 -0.001 "C1'" YYZ 2 YYZ C2 C3 C 0 1 N N N 12.760 2.202 -6.227 2.919 0.164 0.003 C2 YYZ 3 YYZ "C2'" C4 C 0 1 Y N N 15.095 0.871 -4.953 -0.421 -1.456 -0.002 "C2'" YYZ 4 YYZ C3 C5 C 0 1 N N N 13.484 1.277 -6.852 1.980 -0.808 0.002 C3 YYZ 5 YYZ "C3'" C6 C 0 1 Y N N 16.190 0.192 -4.425 -1.756 -1.117 -0.005 "C3'" YYZ 6 YYZ "C4'" C7 C 0 1 Y N N 16.823 -0.785 -5.153 -2.136 0.220 -0.007 "C4'" YYZ 7 YYZ "C5'" C8 C 0 1 Y N N 16.334 -1.060 -6.440 -1.171 1.222 -0.006 "C5'" YYZ 8 YYZ "C6'" C9 C 0 1 Y N N 15.269 -0.360 -7.003 0.166 0.893 -0.008 "C6'" YYZ 9 YYZ O2 O1 O 0 1 N N N 11.930 3.134 -8.169 4.629 -1.349 0.001 O2 YYZ 10 YYZ "O4'" O2 O 0 1 N N N 17.868 -1.483 -4.615 -3.454 0.549 -0.010 "O4'" YYZ 11 YYZ CL13 CL1 CL 0 0 N N N 16.851 0.627 -2.852 -2.966 -2.362 -0.007 CL13 YYZ 12 YYZ CL14 CL2 CL 0 0 N N N 17.143 -2.190 -7.470 -1.654 2.890 -0.010 CL14 YYZ 13 YYZ O1 O3 O 0 1 N Y N 10.659 3.826 -6.054 5.232 0.790 0.007 O1 YYZ 14 YYZ H1 H1 H 0 1 N N N 12.905 2.351 -5.167 2.622 1.202 0.002 H1 YYZ 15 YYZ H2 H2 H 0 1 N N N 14.631 1.660 -4.380 -0.126 -2.496 -0.002 H2 YYZ 16 YYZ H3 H3 H 0 1 N N N 13.247 1.053 -7.882 2.277 -1.846 0.002 H3 YYZ 17 YYZ H4 H4 H 0 1 N N N 14.985 -0.523 -8.032 0.915 1.672 -0.007 H4 YYZ 18 YYZ H5 H5 H 0 1 N N N 18.053 -1.155 -3.743 -3.837 0.646 0.872 H5 YYZ 19 YYZ H6 H6 H 0 1 N N N 10.151 4.386 -6.629 6.141 0.459 0.008 H6 YYZ 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 YYZ O2 C1 DOUB N N 1 YYZ CL14 "C5'" SING N N 2 YYZ "C6'" "C5'" DOUB Y N 3 YYZ "C6'" "C1'" SING Y N 4 YYZ C1 C2 SING N N 5 YYZ C3 C2 DOUB N E 6 YYZ C3 "C1'" SING N N 7 YYZ "C5'" "C4'" SING Y N 8 YYZ "C1'" "C2'" DOUB Y N 9 YYZ "C4'" "O4'" SING N N 10 YYZ "C4'" "C3'" DOUB Y N 11 YYZ "C2'" "C3'" SING Y N 12 YYZ "C3'" CL13 SING N N 13 YYZ C1 O1 SING N N 14 YYZ C2 H1 SING N N 15 YYZ "C2'" H2 SING N N 16 YYZ C3 H3 SING N N 17 YYZ "C6'" H4 SING N N 18 YYZ "O4'" H5 SING N N 19 YYZ O1 H6 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 YYZ SMILES ACDLabs 12.01 "C([C@H]=Cc1cc(Cl)c(O)c(c1)Cl)(O)=O" YYZ InChI InChI 1.03 "InChI=1S/C9H6Cl2O3/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h1-4,14H,(H,12,13)/b2-1+" YYZ InChIKey InChI 1.03 YCWRKUFHHMQSOU-OWOJBTEDSA-N YYZ SMILES_CANONICAL CACTVS 3.385 "OC(=O)/C=C/c1cc(Cl)c(O)c(Cl)c1" YYZ SMILES CACTVS 3.385 "OC(=O)C=Cc1cc(Cl)c(O)c(Cl)c1" YYZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cc(c(c1Cl)O)Cl)/C=C/C(=O)O" YYZ SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cc(c(c1Cl)O)Cl)C=CC(=O)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 YYZ "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enoic acid" YYZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-3-[3,5-bis(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 YYZ "Create component" 2018-09-18 RCSB YYZ "Initial release" 2019-05-29 RCSB ##