data_MYJ # _chem_comp.id MYJ _chem_comp.name 2-methyl-4-nitrophenol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 N O3" _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 153.135 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MYJ _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 6ONZ _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 MYJ C1 C1 C 0 1 N N N -8.635 5.733 14.894 2.297 1.951 -0.010 C1 MYJ 1 MYJ C2 C2 C 0 1 Y N N -9.170 4.699 15.837 1.361 0.770 -0.010 C2 MYJ 2 MYJ C3 C3 C 0 1 Y N N -9.713 5.063 17.072 1.871 -0.520 -0.016 C3 MYJ 3 MYJ C4 C4 C 0 1 Y N N -10.208 4.119 17.958 1.007 -1.605 -0.016 C4 MYJ 4 MYJ C5 C5 C 0 1 Y N N -10.156 2.779 17.640 -0.359 -1.399 -0.009 C5 MYJ 5 MYJ C6 C6 C 0 1 Y N N -9.579 2.405 16.438 -0.865 -0.112 -0.003 C6 MYJ 6 MYJ C7 C7 C 0 1 Y N N -9.087 3.350 15.549 -0.005 0.971 0.002 C7 MYJ 7 MYJ N1 N1 N 1 1 N N N -9.492 0.990 16.100 -2.329 0.106 0.005 N1 MYJ 8 MYJ O1 O1 O -1 1 N N N -8.726 0.660 15.208 -2.775 1.240 0.010 O1 MYJ 9 MYJ O2 O2 O 0 1 N N N -10.177 0.197 16.732 -3.087 -0.847 0.005 O2 MYJ 10 MYJ O3 O3 O 0 1 N N N -9.806 6.389 17.380 3.215 -0.720 -0.024 O3 MYJ 11 MYJ H1 H1 H 0 1 N N N -9.433 6.052 14.207 2.519 2.239 -1.038 H1 MYJ 12 MYJ H2 H2 H 0 1 N N N -8.276 6.601 15.467 1.827 2.787 0.508 H2 MYJ 13 MYJ H3 H3 H 0 1 N N N -7.803 5.306 14.315 3.223 1.682 0.499 H3 MYJ 14 MYJ H4 H4 H 0 1 N N N -10.635 4.434 18.899 1.402 -2.610 -0.021 H4 MYJ 15 MYJ H5 H5 H 0 1 N N N -10.557 2.036 18.314 -1.032 -2.243 -0.009 H5 MYJ 16 MYJ H6 H6 H 0 1 N N N -8.635 3.028 14.623 -0.403 1.975 0.011 H6 MYJ 17 MYJ H7 H7 H 0 1 N N N -10.191 6.488 18.243 3.609 -0.781 0.858 H7 MYJ 18 # # 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 MYJ C1 C2 SING N N 1 MYJ O1 N1 SING N N 2 MYJ C7 C2 DOUB Y N 3 MYJ C7 C6 SING Y N 4 MYJ C2 C3 SING Y N 5 MYJ N1 C6 SING N N 6 MYJ N1 O2 DOUB N N 7 MYJ C6 C5 DOUB Y N 8 MYJ C3 O3 SING N N 9 MYJ C3 C4 DOUB Y N 10 MYJ C5 C4 SING Y N 11 MYJ C1 H1 SING N N 12 MYJ C1 H2 SING N N 13 MYJ C1 H3 SING N N 14 MYJ C4 H4 SING N N 15 MYJ C5 H5 SING N N 16 MYJ C7 H6 SING N N 17 MYJ O3 H7 SING N N 18 # # 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 MYJ SMILES ACDLabs 12.01 "Cc1c(O)ccc(c1)N(=O)=O" MYJ InChI InChI 1.03 "InChI=1S/C7H7NO3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3" MYJ InChIKey InChI 1.03 KDQPMQNHVQVVMR-UHFFFAOYSA-N MYJ SMILES_CANONICAL CACTVS 3.385 "Cc1cc(ccc1O)[N](=O)=O" MYJ SMILES CACTVS 3.385 "Cc1cc(ccc1O)[N](=O)=O" MYJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1O)N(=O)=O" MYJ SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1O)N(=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 MYJ "SYSTEMATIC NAME" ACDLabs 12.01 2-methyl-4-nitrophenol MYJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 2-methyl-4-nitro-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 MYJ "Create component" 2019-04-24 RCSB MYJ "Initial release" 2019-09-11 RCSB ##