data_PQR # _chem_comp.id PQR _chem_comp.name "4-[methyl(nitroso)amino]benzene-1,2-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Methyl-3,4-dephostatin" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-03 _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 168.150 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PQR _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 3V4J _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 PQR O5 O5 O 0 1 N N N -17.453 -10.440 -11.376 -3.591 0.485 -0.010 O5 PQR 1 PQR C6 C6 C 0 1 Y N N -16.703 -10.710 -12.334 -2.233 0.419 -0.007 C6 PQR 2 PQR C7 C7 C 0 1 Y N N -15.223 -10.695 -12.182 -1.596 -0.820 0.007 C7 PQR 3 PQR O4 O4 O 0 1 N N N -14.750 -10.413 -11.065 -2.333 -1.964 0.018 O4 PQR 4 PQR C8 C8 C 0 1 Y N N -14.388 -10.982 -13.261 -0.214 -0.886 0.010 C8 PQR 5 PQR C9 C9 C 0 1 Y N N -14.936 -11.281 -14.503 0.536 0.284 -0.002 C9 PQR 6 PQR N2 N2 N 0 1 N N N -14.087 -11.593 -15.589 1.931 0.219 0.001 N2 PQR 7 PQR N3 N3 N 0 1 N N N -14.530 -11.647 -16.840 2.523 -0.927 0.013 N3 PQR 8 PQR O3 O3 O 0 1 N N N -13.812 -12.387 -17.778 3.740 -0.983 0.015 O3 PQR 9 PQR C10 C10 C 0 1 N N N -12.699 -11.981 -15.333 2.721 1.452 -0.011 C10 PQR 10 PQR C5 C5 C 0 1 Y N N -17.254 -11.021 -13.565 -1.482 1.583 -0.023 C5 PQR 11 PQR C4 C4 C 0 1 Y N N -16.423 -11.313 -14.634 -0.102 1.518 -0.015 C4 PQR 12 PQR H4 H4 H 0 1 N N N -12.483 -11.884 -14.259 2.916 1.769 1.013 H4 PQR 13 PQR H5 H5 H 0 1 N N N -12.547 -13.025 -15.645 3.667 1.273 -0.522 H5 PQR 14 PQR H6 H6 H 0 1 N N N -12.024 -11.326 -15.903 2.169 2.233 -0.534 H6 PQR 15 PQR H7 H7 H 0 1 N N N -18.326 -11.036 -13.691 -1.977 2.544 -0.035 H7 PQR 16 PQR H2 H2 H 0 1 N N N -16.929 -10.250 -10.607 -3.986 0.513 0.873 H2 PQR 17 PQR H15 H15 H 0 1 N N N -15.458 -10.248 -10.453 -2.544 -2.303 -0.862 H15 PQR 18 PQR H8 H8 H 0 1 N Y N -16.862 -11.570 -15.587 0.481 2.427 -0.024 H8 PQR 19 PQR H1 H1 H 0 1 N N N -13.316 -10.972 -13.132 0.281 -1.846 0.021 H1 PQR 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 PQR O3 N3 DOUB N N 1 PQR N3 N2 SING N N 2 PQR N2 C10 SING N N 3 PQR N2 C9 SING N N 4 PQR C4 C9 DOUB Y N 5 PQR C4 C5 SING Y N 6 PQR C9 C8 SING Y N 7 PQR C5 C6 DOUB Y N 8 PQR C8 C7 DOUB Y N 9 PQR C6 C7 SING Y N 10 PQR C6 O5 SING N N 11 PQR C7 O4 SING N N 12 PQR C10 H4 SING N N 13 PQR C10 H5 SING N N 14 PQR C10 H6 SING N N 15 PQR C5 H7 SING N N 16 PQR O5 H2 SING N N 17 PQR O4 H15 SING N N 18 PQR C4 H8 SING N N 19 PQR C8 H1 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 PQR SMILES ACDLabs 12.01 "O=NN(c1cc(O)c(O)cc1)C" PQR InChI InChI 1.03 "InChI=1S/C7H8N2O3/c1-9(8-12)5-2-3-6(10)7(11)4-5/h2-4,10-11H,1H3" PQR InChIKey InChI 1.03 XAKAQCMEMMZUEO-UHFFFAOYSA-N PQR SMILES_CANONICAL CACTVS 3.370 "CN(N=O)c1ccc(O)c(O)c1" PQR SMILES CACTVS 3.370 "CN(N=O)c1ccc(O)c(O)c1" PQR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(c1ccc(c(c1)O)O)N=O" PQR SMILES "OpenEye OEToolkits" 1.7.6 "CN(c1ccc(c(c1)O)O)N=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 PQR "SYSTEMATIC NAME" ACDLabs 12.01 "4-[methyl(nitroso)amino]benzene-1,2-diol" PQR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3,4-bis(oxidanyl)phenyl]-N-methyl-nitrous amide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PQR "Create component" 2012-01-03 RCSB PQR "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PQR _pdbx_chem_comp_synonyms.name "Methyl-3,4-dephostatin" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##