data_F0M # _chem_comp.id F0M _chem_comp.name 2-methoxy-4-nitrophenol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 4-Nitroguaiacol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-22 _chem_comp.pdbx_modified_date 2020-06-17 _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 169.135 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F0M _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 6CH5 _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 F0M C1 C1 C 0 1 N N N -5.274 0.584 -16.014 -1.897 2.595 0.002 C1 F0M 1 F0M C2 C2 C 0 1 Y N N -7.592 0.006 -16.004 -1.283 0.298 0.009 C2 F0M 2 F0M C3 C3 C 0 1 Y N N -8.354 -1.144 -16.197 -1.587 -1.061 0.016 C3 F0M 3 F0M C4 C4 C 0 1 Y N N -9.627 -1.046 -16.708 -0.564 -1.996 0.016 C4 F0M 4 F0M C5 C5 C 0 1 Y N N -10.185 0.187 -16.990 0.754 -1.579 0.009 C5 F0M 5 F0M C6 C6 C 0 1 Y N N -9.416 1.324 -16.779 1.055 -0.230 0.002 C6 F0M 6 F0M C7 C7 C 0 1 Y N N -8.124 1.246 -16.277 0.040 0.709 -0.003 C7 F0M 7 F0M O3 O1 O 0 1 N N N -11.133 2.808 -17.401 3.364 -0.615 -0.005 O3 F0M 8 F0M O1 O2 O 0 1 N N N -6.331 -0.240 -15.552 -2.283 1.219 0.009 O1 F0M 9 F0M N1 N1 N 0 1 N N N -9.979 2.691 -17.036 2.468 0.211 -0.005 N1 F0M 10 F0M O2 O3 O 0 1 N N N -9.265 3.657 -16.809 2.735 1.399 -0.011 O2 F0M 11 F0M O4 O4 O 0 1 N N N -7.749 -2.329 -15.897 -2.884 -1.469 0.023 O4 F0M 12 F0M H1 H1 H 0 1 N N N -4.328 0.257 -15.559 -1.308 2.803 -0.891 H1 F0M 13 F0M H2 H2 H 0 1 N N N -5.200 0.506 -17.109 -2.788 3.223 0.003 H2 F0M 14 F0M H3 H3 H 0 1 N N N -5.474 1.629 -15.733 -1.301 2.810 0.889 H3 F0M 15 F0M H4 H4 H 0 1 N N N -10.198 -1.944 -16.891 -0.797 -3.050 0.021 H4 F0M 16 F0M H5 H5 H 0 1 N N N -11.195 0.264 -17.365 1.550 -2.309 0.013 H5 F0M 17 F0M H6 H6 H 0 1 N N N -7.547 2.142 -16.104 0.278 1.762 -0.008 H6 F0M 18 F0M H7 H7 H 0 1 N N N -6.877 -2.163 -15.559 -3.263 -1.591 -0.858 H7 F0M 19 # # 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 F0M O3 N1 DOUB N N 1 F0M N1 O2 DOUB N N 2 F0M N1 C6 SING N N 3 F0M C5 C6 DOUB Y N 4 F0M C5 C4 SING Y N 5 F0M C6 C7 SING Y N 6 F0M C4 C3 DOUB Y N 7 F0M C7 C2 DOUB Y N 8 F0M C3 C2 SING Y N 9 F0M C3 O4 SING N N 10 F0M C1 O1 SING N N 11 F0M C2 O1 SING N N 12 F0M C1 H1 SING N N 13 F0M C1 H2 SING N N 14 F0M C1 H3 SING N N 15 F0M C4 H4 SING N N 16 F0M C5 H5 SING N N 17 F0M C7 H6 SING N N 18 F0M O4 H7 SING N N 19 # # 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 F0M SMILES ACDLabs 12.01 "COc1c(O)ccc(c1)N(=O)=O" F0M InChI InChI 1.03 "InChI=1S/C7H7NO4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3" F0M InChIKey InChI 1.03 IZLVFLOBTPURLP-UHFFFAOYSA-N F0M SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1O)[N](=O)=O" F0M SMILES CACTVS 3.385 "COc1cc(ccc1O)[N](=O)=O" F0M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc(ccc1O)N(=O)=O" F0M SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc(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 F0M "SYSTEMATIC NAME" ACDLabs 12.01 2-methoxy-4-nitrophenol F0M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 2-methoxy-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 F0M "Create component" 2018-02-22 RCSB F0M "Initial release" 2019-01-16 RCSB F0M "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id F0M _pdbx_chem_comp_synonyms.name 4-Nitroguaiacol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##