data_MBD # _chem_comp.id MBD _chem_comp.name 3-METHYLCATECHOL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-METHYL-BENZENE-1,2-DIOL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-12-19 _chem_comp.pdbx_modified_date 2021-03-13 _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 124.137 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MBD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1KNF _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 MBD CA1 CA1 C 0 1 Y N N 20.902 -20.662 71.344 -0.023 0.026 -1.186 CA1 MBD 1 MBD OA1 OA1 O 0 1 N N N 21.160 -19.376 70.931 -0.740 0.047 -2.341 OA1 MBD 2 MBD CA2 CA2 C 0 1 Y N N 21.943 -21.487 71.636 -0.679 0.021 0.041 CA2 MBD 3 MBD OA2 OA2 O 0 1 N N N 23.225 -21.024 71.510 -2.038 0.041 0.088 OA2 MBD 4 MBD CA3 CA3 C 0 1 Y N N 21.716 -22.779 72.043 0.055 0.005 1.215 CA3 MBD 5 MBD CB3 CB3 C 0 1 N N N 22.885 -23.633 72.348 -0.650 0.004 2.547 CB3 MBD 6 MBD CA4 CA4 C 0 1 Y N N 20.414 -23.256 72.168 1.437 -0.015 1.166 CA4 MBD 7 MBD CA5 CA5 C 0 1 Y N N 19.351 -22.423 71.875 2.088 -0.015 -0.052 CA5 MBD 8 MBD CA6 CA6 C 0 1 Y N N 19.587 -21.121 71.471 1.360 0.005 -1.228 CA6 MBD 9 MBD HA1 HA1 H 0 1 N N N 20.432 -18.799 70.727 -0.902 -0.874 -2.586 HA1 MBD 10 MBD HA2 HA2 H 0 1 N N N 23.952 -21.600 71.714 -2.331 -0.879 0.086 HA2 MBD 11 MBD HB31 1HB3 H 0 0 N N N 22.700 -24.681 72.678 -0.805 1.031 2.877 HB31 MBD 12 MBD HB32 2HB3 H 0 0 N N N 23.567 -23.644 71.466 -1.615 -0.493 2.446 HB32 MBD 13 MBD HB33 3HB3 H 0 0 N N N 23.522 -23.119 73.105 -0.043 -0.525 3.280 HB33 MBD 14 MBD HA4 HA4 H 0 1 N N N 20.225 -24.291 72.498 2.009 -0.032 2.082 HA4 MBD 15 MBD HA5 HA5 H 0 1 N N N 18.316 -22.796 71.963 3.167 -0.031 -0.087 HA5 MBD 16 MBD HA6 HA6 H 0 1 N N N 18.735 -20.455 71.252 1.871 0.006 -2.179 HA6 MBD 17 # # 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 MBD CA1 OA1 SING N N 1 MBD CA1 CA2 DOUB Y N 2 MBD CA1 CA6 SING Y N 3 MBD OA1 HA1 SING N N 4 MBD CA2 OA2 SING N N 5 MBD CA2 CA3 SING Y N 6 MBD OA2 HA2 SING N N 7 MBD CA3 CB3 SING N N 8 MBD CA3 CA4 DOUB Y N 9 MBD CB3 HB31 SING N N 10 MBD CB3 HB32 SING N N 11 MBD CB3 HB33 SING N N 12 MBD CA4 CA5 SING Y N 13 MBD CA4 HA4 SING N N 14 MBD CA5 CA6 DOUB Y N 15 MBD CA5 HA5 SING N N 16 MBD CA6 HA6 SING N N 17 # # 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 MBD SMILES ACDLabs 10.04 "Oc1c(cccc1O)C" MBD SMILES_CANONICAL CACTVS 3.341 "Cc1cccc(O)c1O" MBD SMILES CACTVS 3.341 "Cc1cccc(O)c1O" MBD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1O)O" MBD SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1O)O" MBD InChI InChI 1.03 "InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3" MBD InChIKey InChI 1.03 PGSWEKYNAOWQDF-UHFFFAOYSA-N # # 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 MBD "SYSTEMATIC NAME" ACDLabs 10.04 "3-methylbenzene-1,2-diol" MBD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-methylbenzene-1,2-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MBD "Create component" 2001-12-19 RCSB MBD "Modify descriptor" 2011-06-04 RCSB MBD "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MBD _pdbx_chem_comp_synonyms.name "3-METHYL-BENZENE-1,2-DIOL" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##