data_K4V # _chem_comp.id K4V _chem_comp.name "4-nitrophenyl acetate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "P-NITROPHENYL ACETATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-30 _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 181.145 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K4V _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 6MVU _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 K4V C1 C1 C 0 1 Y N N -25.560 5.427 2.928 -1.701 0.032 0.081 C1 K4V 1 K4V C2 C2 C 0 1 Y N N -25.908 4.979 4.192 -0.934 -1.070 0.414 C2 K4V 2 K4V C3 C3 C 0 1 Y N N -26.977 5.553 4.858 0.426 -0.932 0.613 C3 K4V 3 K4V C4 C4 C 0 1 Y N N -27.705 6.580 4.276 1.023 0.313 0.477 C4 K4V 4 K4V C5 C5 C 0 1 Y N N -27.366 7.024 3.000 0.252 1.417 0.142 C5 K4V 5 K4V C6 C6 C 0 1 Y N N -26.288 6.450 2.332 -1.108 1.273 -0.055 C6 K4V 6 K4V C15 C7 C 0 1 N N N -29.628 8.291 4.717 3.171 -0.110 -0.240 C15 K4V 7 K4V C16 C8 C 0 1 N N N -29.310 9.410 3.774 4.662 -0.111 -0.023 C16 K4V 8 K4V N10 N1 N 1 1 N N N -24.472 4.830 2.273 -3.157 -0.120 -0.136 N10 K4V 9 K4V O11 O1 O -1 1 N N N -23.522 5.501 1.909 -3.679 -1.215 -0.022 O11 K4V 10 K4V O13 O2 O 0 1 N N N -24.466 3.450 2.047 -3.833 0.849 -0.430 O13 K4V 11 K4V O14 O3 O 0 1 N N N -28.775 7.127 4.955 2.361 0.452 0.672 O14 K4V 12 K4V O17 O4 O 0 1 N N N -30.655 8.328 5.372 2.704 -0.614 -1.234 O17 K4V 13 K4V H1 H1 H 0 1 N N N -25.346 4.183 4.657 -1.399 -2.039 0.520 H1 K4V 14 K4V H2 H2 H 0 1 N N N -27.247 5.197 5.841 1.024 -1.792 0.874 H2 K4V 15 K4V H3 H3 H 0 1 N N N -27.938 7.811 2.530 0.714 2.387 0.036 H3 K4V 16 K4V H4 H4 H 0 1 N N N -26.016 6.801 1.347 -1.709 2.132 -0.315 H4 K4V 17 K4V H5 H5 H 0 1 N N N -30.112 10.162 3.812 4.895 -0.643 0.899 H5 K4V 18 K4V H6 H6 H 0 1 N N N -28.357 9.876 4.066 5.151 -0.607 -0.862 H6 K4V 19 K4V H7 H7 H 0 1 N N N -29.227 9.015 2.751 5.020 0.916 0.049 H7 K4V 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 K4V O11 N10 SING N N 1 K4V O13 N10 DOUB N N 2 K4V N10 C1 SING N N 3 K4V C6 C1 DOUB Y N 4 K4V C6 C5 SING Y N 5 K4V C1 C2 SING Y N 6 K4V C5 C4 DOUB Y N 7 K4V C16 C15 SING N N 8 K4V C2 C3 DOUB Y N 9 K4V C4 C3 SING Y N 10 K4V C4 O14 SING N N 11 K4V C15 O14 SING N N 12 K4V C15 O17 DOUB N N 13 K4V C2 H1 SING N N 14 K4V C3 H2 SING N N 15 K4V C5 H3 SING N N 16 K4V C6 H4 SING N N 17 K4V C16 H5 SING N N 18 K4V C16 H6 SING N N 19 K4V C16 H7 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 K4V SMILES ACDLabs 12.01 "c1(ccc(OC(=O)C)cc1)[N+]([O-])=O" K4V InChI InChI 1.03 "InChI=1S/C8H7NO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3" K4V InChIKey InChI 1.03 QAUUDNIGJSLPSX-UHFFFAOYSA-N K4V SMILES_CANONICAL CACTVS 3.385 "CC(=O)Oc1ccc(cc1)[N+]([O-])=O" K4V SMILES CACTVS 3.385 "CC(=O)Oc1ccc(cc1)[N+]([O-])=O" K4V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Oc1ccc(cc1)[N+](=O)[O-]" K4V SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Oc1ccc(cc1)[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 K4V "SYSTEMATIC NAME" ACDLabs 12.01 "4-nitrophenyl acetate" K4V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4-nitrophenyl) ethanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K4V "Create component" 2018-10-30 RCSB K4V "Initial release" 2018-12-26 RCSB K4V "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id K4V _pdbx_chem_comp_synonyms.name "P-NITROPHENYL ACETATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##