data_MZG # _chem_comp.id MZG _chem_comp.name 4-chloro-2-methylphenol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 Cl O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-24 _chem_comp.pdbx_modified_date 2019-09-06 _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 142.583 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MZG _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 6ONK _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 MZG C4 C1 C 0 1 Y N N -9.898 1.878 16.200 -0.747 -1.594 0.020 C4 MZG 1 MZG C5 C2 C 0 1 Y N N -9.020 0.907 15.776 0.617 -1.375 0.008 C5 MZG 2 MZG C7 C3 C 0 1 Y N N -8.113 2.454 14.179 0.240 0.993 0.001 C7 MZG 3 MZG C1 C4 C 0 1 N N N -8.875 4.795 13.927 -2.072 1.949 0.010 C1 MZG 4 MZG C2 C5 C 0 1 Y N N -8.980 3.445 14.582 -1.124 0.778 0.008 C2 MZG 5 MZG C3 C6 C 0 1 Y N N -9.867 3.143 15.623 -1.621 -0.517 0.017 C3 MZG 6 MZG C6 C7 C 0 1 Y N N -8.156 1.209 14.762 1.111 -0.082 -0.001 C6 MZG 7 MZG CL1 CL1 CL 0 0 N N N -7.023 0.019 14.239 2.825 0.191 -0.009 CL1 MZG 8 MZG O1 O1 O 0 1 N N N -10.754 4.062 16.089 -2.964 -0.731 0.023 O1 MZG 9 MZG H1 H1 H 0 1 N N N -10.611 1.658 16.981 -1.132 -2.603 0.027 H1 MZG 10 MZG H2 H2 H 0 1 N N N -9.014 -0.071 16.234 1.299 -2.213 0.007 H2 MZG 11 MZG H3 H3 H 0 1 N N N -7.394 2.656 13.399 0.627 2.001 -0.007 H3 MZG 12 MZG H4 H4 H 0 1 N N N -9.546 4.834 13.056 -2.306 2.230 -1.018 H4 MZG 13 MZG H5 H5 H 0 1 N N N -9.164 5.575 14.647 -2.991 1.673 0.528 H5 MZG 14 MZG H6 H6 H 0 1 N N N -7.839 4.964 13.599 -1.607 2.793 0.520 H6 MZG 15 MZG H7 H7 H 0 1 N N N -11.268 3.679 16.790 -3.355 -0.799 -0.858 H7 MZG 16 # # 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 MZG C1 C2 SING N N 1 MZG C7 C2 DOUB Y N 2 MZG C7 C6 SING Y N 3 MZG CL1 C6 SING N N 4 MZG C2 C3 SING Y N 5 MZG C6 C5 DOUB Y N 6 MZG C3 O1 SING N N 7 MZG C3 C4 DOUB Y N 8 MZG C5 C4 SING Y N 9 MZG C4 H1 SING N N 10 MZG C5 H2 SING N N 11 MZG C7 H3 SING N N 12 MZG C1 H4 SING N N 13 MZG C1 H5 SING N N 14 MZG C1 H6 SING N N 15 MZG O1 H7 SING N N 16 # # 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 MZG SMILES ACDLabs 12.01 "c1cc(cc(C)c1O)Cl" MZG InChI InChI 1.03 "InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3" MZG InChIKey InChI 1.03 RHPUJHQBPORFGV-UHFFFAOYSA-N MZG SMILES_CANONICAL CACTVS 3.385 "Cc1cc(Cl)ccc1O" MZG SMILES CACTVS 3.385 "Cc1cc(Cl)ccc1O" MZG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1O)Cl" MZG SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1O)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 MZG "SYSTEMATIC NAME" ACDLabs 12.01 4-chloro-2-methylphenol MZG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 4-chloranyl-2-methyl-phenol # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MZG "Create component" 2019-04-24 RCSB MZG "Initial release" 2019-09-11 RCSB ##