data_33E # _chem_comp.id 33E _chem_comp.name 4-iodo-3-nitrobenzamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 I N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Iniparib _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-06 _chem_comp.pdbx_modified_date 2022-10-05 _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 292.031 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 33E _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 4TKI _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 33E OAC O1 O 0 1 N N N 23.139 49.821 -1.172 0.312 -3.119 0.001 OAC 33E 1 33E NAM N1 N 1 1 N N N 23.069 48.541 -1.571 -0.252 -2.040 0.000 NAM 33E 2 33E OAD O2 O -1 1 N N N 22.121 48.273 -2.487 -1.469 -1.989 0.003 OAD 33E 3 33E CAL C1 C 0 1 Y N N 23.897 47.609 -1.046 0.541 -0.790 0.002 CAL 33E 4 33E CAH C2 C 0 1 Y N N 23.611 46.235 -1.176 1.918 -0.849 -0.001 CAH 33E 5 33E CAJ C3 C 0 1 Y N N 25.072 48.005 -0.369 -0.102 0.436 0.002 CAJ 33E 6 33E IAE I1 I 0 1 N N N 25.591 50.036 -0.051 -2.196 0.516 -0.001 IAE 33E 7 33E CAF C4 C 0 1 Y N N 25.930 47.058 0.196 0.632 1.609 0.004 CAF 33E 8 33E CAG C5 C 0 1 Y N N 25.661 45.699 0.056 2.011 1.563 0.006 CAG 33E 9 33E CAK C6 C 0 1 Y N N 24.511 45.290 -0.627 2.665 0.330 0.001 CAK 33E 10 33E CAI C7 C 0 1 N N N 24.271 43.783 -0.724 4.142 0.274 -0.002 CAI 33E 11 33E OAB O3 O 0 1 N N N 23.673 43.274 -1.678 4.709 -0.801 -0.005 OAB 33E 12 33E NAA N2 N 0 1 N N N 24.794 43.098 0.288 4.860 1.415 0.000 NAA 33E 13 33E H1 H1 H 0 1 N N N 22.718 45.908 -1.687 2.419 -1.806 -0.004 H1 33E 14 33E H2 H2 H 0 1 N N N 26.804 47.381 0.743 0.124 2.563 0.003 H2 33E 15 33E H3 H3 H 0 1 N N N 26.336 44.966 0.472 2.583 2.480 0.007 H3 33E 16 33E H4 H4 H 0 1 N N N 24.716 42.101 0.310 4.407 2.273 0.004 H4 33E 17 33E H5 H5 H 0 1 N N N 25.265 43.579 1.027 5.829 1.378 -0.001 H5 33E 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 33E OAD NAM SING N N 1 33E OAB CAI DOUB N N 2 33E NAM OAC DOUB N N 3 33E NAM CAL SING N N 4 33E CAH CAL DOUB Y N 5 33E CAH CAK SING Y N 6 33E CAL CAJ SING Y N 7 33E CAI CAK SING N N 8 33E CAI NAA SING N N 9 33E CAK CAG DOUB Y N 10 33E CAJ IAE SING N N 11 33E CAJ CAF DOUB Y N 12 33E CAG CAF SING Y N 13 33E CAH H1 SING N N 14 33E CAF H2 SING N N 15 33E CAG H3 SING N N 16 33E NAA H4 SING N N 17 33E NAA H5 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 33E SMILES ACDLabs 12.01 "Ic1ccc(cc1[N+](=O)[O-])C(=O)N" 33E InChI InChI 1.03 "InChI=1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)" 33E InChIKey InChI 1.03 MDOJTZQKHMAPBK-UHFFFAOYSA-N 33E SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(I)c(c1)[N+]([O-])=O" 33E SMILES CACTVS 3.385 "NC(=O)c1ccc(I)c(c1)[N+]([O-])=O" 33E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1C(=O)N)[N+](=O)[O-])I" 33E SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1C(=O)N)[N+](=O)[O-])I" # 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 33E "SYSTEMATIC NAME" ACDLabs 12.01 4-iodo-3-nitrobenzamide 33E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 4-iodanyl-3-nitro-benzamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 33E "Create component" 2014-06-06 RCSB 33E "Modify descriptor" 2014-09-05 RCSB 33E "Initial release" 2014-10-15 RCSB 33E "Modify synonyms" 2022-10-05 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 33E _pdbx_chem_comp_synonyms.name Iniparib _pdbx_chem_comp_synonyms.provenance DRUGBANK _pdbx_chem_comp_synonyms.type ? #