data_JV1 # _chem_comp.id JV1 _chem_comp.name "(~{E})-3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-09 _chem_comp.pdbx_modified_date 2019-11-29 _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 297.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JV1 _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 6SSZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 JV1 C1 C1 C 0 1 N N N 18.104 -41.233 5.709 -1.181 -0.808 -0.020 C1 JV1 1 JV1 C2 C2 C 0 1 Y N N 17.181 -41.755 6.757 -2.390 0.045 -0.009 C2 JV1 2 JV1 C3 C3 C 0 1 Y N N 16.496 -42.931 6.441 -3.659 -0.536 0.005 C3 JV1 3 JV1 C4 C4 C 0 1 Y N N 15.615 -43.503 7.367 -4.782 0.265 0.015 C4 JV1 4 JV1 C5 C5 C 0 1 Y N N 15.455 -42.857 8.611 -4.652 1.642 0.011 C5 JV1 5 JV1 C6 C6 C 0 1 Y N N 16.158 -41.675 8.930 -3.398 2.226 -0.003 C6 JV1 6 JV1 C7 C7 C 0 1 Y N N 17.046 -41.127 8.006 -2.267 1.436 -0.008 C7 JV1 7 JV1 N8 N1 N 1 1 N N N 14.918 -44.697 7.039 -6.128 -0.351 0.030 N8 JV1 8 JV1 O9 O1 O 0 1 N N N 15.077 -45.862 7.811 -6.243 -1.563 0.032 O9 JV1 9 JV1 O10 O2 O -1 1 N N N 14.179 -44.740 6.060 -7.120 0.356 0.038 O10 JV1 10 JV1 C11 C8 C 0 1 N N N 17.630 -40.268 4.692 0.105 -0.213 -0.028 C11 JV1 11 JV1 C12 C9 C 0 1 N N N 17.617 -38.973 4.986 1.211 -0.993 -0.038 C12 JV1 12 JV1 C13 C10 C 0 1 Y N N 17.196 -37.994 3.976 2.544 -0.378 -0.047 C13 JV1 13 JV1 C14 C11 C 0 1 Y N N 18.092 -37.702 2.923 2.674 1.016 -0.039 C14 JV1 14 JV1 C15 C12 C 0 1 Y N N 17.757 -36.774 1.930 3.926 1.590 -0.042 C15 JV1 15 JV1 C16 C13 C 0 1 Y N N 16.494 -36.186 2.029 5.062 0.792 -0.052 C16 JV1 16 JV1 C17 C14 C 0 1 Y N N 15.627 -36.458 3.066 4.940 -0.599 -0.060 C17 JV1 17 JV1 C18 C15 C 0 1 Y N N 15.942 -37.375 4.081 3.690 -1.183 -0.057 C18 JV1 18 JV1 O19 O3 O 0 1 N N N 19.260 -41.623 5.701 -1.292 -2.020 -0.016 O19 JV1 19 JV1 O20 O4 O 0 1 N N N 14.489 -35.711 2.882 6.192 -1.145 -0.069 O20 JV1 20 JV1 O21 O5 O 0 1 N N N 15.929 -35.278 1.176 6.388 1.112 -0.058 O21 JV1 21 JV1 C22 C16 C 0 1 N N N 14.612 -34.951 1.659 7.075 -0.087 0.345 C22 JV1 22 JV1 H1 H1 H 0 1 N N N 16.646 -43.400 5.480 -3.761 -1.612 0.007 H1 JV1 23 JV1 H2 H2 H 0 1 N N N 14.777 -43.278 9.339 -5.535 2.265 0.019 H2 JV1 24 JV1 H3 H3 H 0 1 N N N 16.008 -41.197 9.887 -3.303 3.302 -0.006 H3 JV1 25 JV1 H4 H4 H 0 1 N N N 17.616 -40.241 8.245 -1.288 1.893 -0.014 H4 JV1 26 JV1 H5 H5 H 0 1 N N N 17.299 -40.612 3.723 0.204 0.862 -0.027 H5 JV1 27 JV1 H6 H6 H 0 1 N N N 17.916 -38.640 5.969 1.112 -2.069 -0.039 H6 JV1 28 JV1 H7 H7 H 0 1 N N N 19.049 -38.202 2.884 1.793 1.641 -0.032 H7 JV1 29 JV1 H8 H8 H 0 1 N N N 18.439 -36.526 1.130 4.024 2.666 -0.036 H8 JV1 30 JV1 H9 H9 H 0 1 N N N 15.262 -37.590 4.892 3.595 -2.259 -0.058 H9 JV1 31 JV1 H10 H10 H 0 1 N N N 14.525 -33.873 1.858 7.213 -0.105 1.426 H10 JV1 32 JV1 H12 H12 H 0 1 N N N 13.843 -35.252 0.932 8.035 -0.168 -0.165 H12 JV1 33 # # 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 JV1 O21 C22 SING N N 1 JV1 O21 C16 SING N N 2 JV1 C22 O20 SING N N 3 JV1 C15 C16 DOUB Y N 4 JV1 C15 C14 SING Y N 5 JV1 C16 C17 SING Y N 6 JV1 O20 C17 SING N N 7 JV1 C14 C13 DOUB Y N 8 JV1 C17 C18 DOUB Y N 9 JV1 C13 C18 SING Y N 10 JV1 C13 C12 SING N N 11 JV1 C11 C12 DOUB N E 12 JV1 C11 C1 SING N N 13 JV1 O19 C1 DOUB N N 14 JV1 C1 C2 SING N N 15 JV1 O10 N8 SING N N 16 JV1 C3 C2 DOUB Y N 17 JV1 C3 C4 SING Y N 18 JV1 C2 C7 SING Y N 19 JV1 N8 C4 SING N N 20 JV1 N8 O9 DOUB N N 21 JV1 C4 C5 DOUB Y N 22 JV1 C7 C6 DOUB Y N 23 JV1 C5 C6 SING Y N 24 JV1 C3 H1 SING N N 25 JV1 C5 H2 SING N N 26 JV1 C6 H3 SING N N 27 JV1 C7 H4 SING N N 28 JV1 C11 H5 SING N N 29 JV1 C12 H6 SING N N 30 JV1 C14 H7 SING N N 31 JV1 C15 H8 SING N N 32 JV1 C18 H9 SING N N 33 JV1 C22 H10 SING N N 34 JV1 C22 H12 SING N N 35 # # 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 JV1 InChI InChI 1.03 "InChI=1S/C16H11NO5/c18-14(12-2-1-3-13(9-12)17(19)20)6-4-11-5-7-15-16(8-11)22-10-21-15/h1-9H,10H2/b6-4+" JV1 InChIKey InChI 1.03 MALGARLLWBWYQV-GQCTYLIASA-N JV1 SMILES_CANONICAL CACTVS 3.385 "[O-][N+](=O)c1cccc(c1)C(=O)\C=C\c2ccc3OCOc3c2" JV1 SMILES CACTVS 3.385 "[O-][N+](=O)c1cccc(c1)C(=O)C=Cc2ccc3OCOc3c2" JV1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)[N+](=O)[O-])C(=O)/C=C/c2ccc3c(c2)OCO3" JV1 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)[N+](=O)[O-])C(=O)C=Cc2ccc3c(c2)OCO3" # _pdbx_chem_comp_identifier.comp_id JV1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(~{E})-3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JV1 "Create component" 2019-09-09 EBI JV1 "Initial release" 2019-12-04 RCSB ##