data_Z02 # _chem_comp.id Z02 _chem_comp.name "5-nitro-2-[(pyridin-2-ylmethyl)amino]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-24 _chem_comp.pdbx_modified_date 2012-08-03 _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 272.259 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z02 _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 3R7V _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 Z02 N01 N01 N 1 1 N N N -94.974 -44.401 -82.099 4.664 -0.744 -0.006 N01 Z02 1 Z02 N02 N02 N 0 1 N N N -93.066 -45.849 -86.506 1.505 3.316 -0.112 N02 Z02 2 Z02 N03 N03 N 0 1 N N N -90.075 -46.330 -83.646 -0.943 -0.079 0.035 N03 Z02 3 Z02 N04 N04 N 0 1 Y N N -87.667 -47.113 -80.868 -3.854 -0.627 1.120 N04 Z02 4 Z02 C05 C05 C 0 1 Y N N -93.620 -45.362 -83.785 2.663 0.710 0.005 C05 Z02 5 Z02 C06 C06 C 0 1 Y N N -92.352 -45.870 -84.215 1.277 0.885 0.015 C06 Z02 6 Z02 C07 C07 C 0 1 Y N N -91.240 -45.871 -83.281 0.437 -0.239 0.024 C07 Z02 7 Z02 C08 C08 C 0 1 Y N N -91.453 -45.357 -81.948 0.992 -1.512 0.024 C08 Z02 8 Z02 C09 C09 C 0 1 Y N N -92.723 -44.859 -81.550 2.363 -1.668 0.014 C09 Z02 9 Z02 C10 C10 C 0 1 Y N N -93.818 -44.856 -82.462 3.195 -0.561 0.005 C10 Z02 10 Z02 C11 C11 C 0 1 N N N -92.235 -46.339 -85.522 0.701 2.243 0.016 C11 Z02 11 Z02 C12 C12 C 0 1 N N N -88.807 -46.139 -82.857 -1.817 -1.249 -0.078 C12 Z02 12 Z02 C13 C13 C 0 1 Y N N -88.504 -47.325 -81.947 -3.257 -0.806 -0.042 C13 Z02 13 Z02 C14 C14 C 0 1 Y N N -87.393 -48.184 -80.044 -5.112 -0.240 1.201 C14 Z02 14 Z02 C15 C15 C 0 1 Y N N -87.926 -49.478 -80.249 -5.855 -0.008 0.059 C15 Z02 15 Z02 C16 C16 C 0 1 Y N N -88.779 -49.667 -81.359 -5.261 -0.186 -1.182 C16 Z02 16 Z02 C17 C17 C 0 1 Y N N -89.079 -48.587 -82.227 -3.937 -0.593 -1.226 C17 Z02 17 Z02 O18 O18 O 0 1 N N N -91.408 -47.164 -85.827 -0.500 2.393 0.133 O18 Z02 18 Z02 O19 O19 O -1 1 N N N -95.955 -44.219 -82.982 5.399 0.228 -0.014 O19 Z02 19 Z02 O20 O20 O 0 1 N N N -95.205 -44.108 -80.836 5.138 -1.866 -0.001 O20 Z02 20 Z02 HN02 HN02 H 0 0 N N N -92.976 -46.177 -87.446 2.464 3.196 -0.205 HN02 Z02 21 Z02 HN0A HN0A H 0 0 N N N -93.760 -45.165 -86.280 1.127 4.209 -0.112 HN0A Z02 22 Z02 HN03 HN03 H 0 0 N N N -90.196 -47.321 -83.701 -1.328 0.808 0.117 HN03 Z02 23 Z02 H05 H05 H 0 1 N N N -94.448 -45.361 -84.478 3.317 1.570 -0.006 H05 Z02 24 Z02 H08 H08 H 0 1 N N N -90.635 -45.351 -81.243 0.350 -2.381 0.032 H08 Z02 25 Z02 H09 H09 H 0 1 N N N -92.859 -44.480 -80.548 2.790 -2.661 0.014 H09 Z02 26 Z02 H12 H12 H 0 1 N N N -87.972 -46.018 -83.563 -1.618 -1.761 -1.020 H12 Z02 27 Z02 H12A H12A H 0 0 N N N -88.916 -45.239 -82.233 -1.624 -1.928 0.752 H12A Z02 28 Z02 H14 H14 H 0 1 N N N -86.738 -48.027 -79.199 -5.568 -0.104 2.170 H14 Z02 29 Z02 H15 H15 H 0 1 N N N -87.689 -50.293 -79.581 -6.885 0.308 0.131 H15 Z02 30 Z02 H16 H16 H 0 1 N N N -89.206 -50.641 -81.548 -5.817 -0.012 -2.091 H16 Z02 31 Z02 H17 H17 H 0 1 N N N -89.729 -48.724 -83.079 -3.442 -0.742 -2.175 H17 Z02 32 # 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 Z02 N01 C10 SING N N 1 Z02 N01 O19 SING N N 2 Z02 N01 O20 DOUB N N 3 Z02 N02 C11 SING N N 4 Z02 N02 HN02 SING N N 5 Z02 N02 HN0A SING N N 6 Z02 N03 C07 SING N N 7 Z02 N03 C12 SING N N 8 Z02 N03 HN03 SING N N 9 Z02 N04 C13 DOUB Y N 10 Z02 N04 C14 SING Y N 11 Z02 C05 C06 DOUB Y N 12 Z02 C05 C10 SING Y N 13 Z02 C05 H05 SING N N 14 Z02 C06 C07 SING Y N 15 Z02 C06 C11 SING N N 16 Z02 C07 C08 DOUB Y N 17 Z02 C08 C09 SING Y N 18 Z02 C08 H08 SING N N 19 Z02 C09 C10 DOUB Y N 20 Z02 C09 H09 SING N N 21 Z02 C11 O18 DOUB N N 22 Z02 C12 C13 SING N N 23 Z02 C12 H12 SING N N 24 Z02 C12 H12A SING N N 25 Z02 C13 C17 SING Y N 26 Z02 C14 C15 DOUB Y N 27 Z02 C14 H14 SING N N 28 Z02 C15 C16 SING Y N 29 Z02 C15 H15 SING N N 30 Z02 C16 C17 DOUB Y N 31 Z02 C16 H16 SING N N 32 Z02 C17 H17 SING N N 33 # 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 Z02 SMILES ACDLabs 12.01 "[O-][N+](=O)c2ccc(NCc1ncccc1)c(C(=O)N)c2" Z02 SMILES_CANONICAL CACTVS 3.370 "NC(=O)c1cc(ccc1NCc2ccccn2)[N+]([O-])=O" Z02 SMILES CACTVS 3.370 "NC(=O)c1cc(ccc1NCc2ccccn2)[N+]([O-])=O" Z02 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccnc(c1)CNc2ccc(cc2C(=O)N)[N+](=O)[O-]" Z02 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccnc(c1)CNc2ccc(cc2C(=O)N)[N+](=O)[O-]" Z02 InChI InChI 1.03 "InChI=1S/C13H12N4O3/c14-13(18)11-7-10(17(19)20)4-5-12(11)16-8-9-3-1-2-6-15-9/h1-7,16H,8H2,(H2,14,18)" Z02 InChIKey InChI 1.03 WHRVUTPLBUMBMW-UHFFFAOYSA-N # 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 Z02 "SYSTEMATIC NAME" ACDLabs 12.01 "5-nitro-2-[(pyridin-2-ylmethyl)amino]benzamide" Z02 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-nitro-2-(pyridin-2-ylmethylamino)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 Z02 "Create component" 2011-03-24 RCSB Z02 "Modify descriptor" 2011-06-04 RCSB #