data_2HZ # _chem_comp.id 2HZ _chem_comp.name ;(2Z)-3-(3'-nitrobiphenyl-3-yl)prop-2-enoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-09 _chem_comp.pdbx_modified_date 2015-02-27 _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 269.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2HZ _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 4NKC _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 2HZ C1 C1 C 0 1 Y N N 66.007 -6.241 37.814 -0.070 -0.012 0.425 C1 2HZ 1 2HZ C2 C2 C 0 1 Y N N 67.359 -6.505 37.617 -0.278 1.355 0.604 C2 2HZ 2 2HZ C3 C3 C 0 1 Y N N 68.149 -6.931 38.682 -1.548 1.840 0.849 C3 2HZ 3 2HZ C5 C5 C 0 1 Y N N 67.601 -7.077 39.946 -2.622 0.977 0.917 C5 2HZ 4 2HZ C6 C6 C 0 1 Y N N 66.251 -6.801 40.172 -2.428 -0.398 0.739 C6 2HZ 5 2HZ C7 C7 C 0 1 Y N N 65.450 -6.381 39.095 -1.145 -0.891 0.492 C7 2HZ 6 2HZ C9 C9 C 0 1 N N N 65.756 -6.997 41.587 -3.573 -1.320 0.811 C9 2HZ 7 2HZ C10 C10 C 0 1 N N N 64.631 -6.730 42.236 -4.735 -1.002 0.204 C10 2HZ 8 2HZ C11 C11 C 0 1 N N N 63.436 -5.992 41.823 -4.793 0.135 -0.713 C11 2HZ 9 2HZ O12 O12 O 0 1 N N N 62.817 -5.381 42.825 -5.981 0.545 -1.205 O12 2HZ 10 2HZ O14 O14 O 0 1 N N N 63.027 -5.911 40.661 -3.771 0.712 -1.032 O14 2HZ 11 2HZ C19 C19 C 0 1 Y N N 65.192 -5.790 36.656 1.295 -0.527 0.157 C19 2HZ 12 2HZ C20 C20 C 0 1 Y N N 63.838 -6.143 36.557 1.504 -1.893 -0.027 C20 2HZ 13 2HZ C22 C22 C 0 1 Y N N 63.095 -5.701 35.458 2.775 -2.367 -0.277 C22 2HZ 14 2HZ C24 C24 C 0 1 Y N N 63.679 -4.911 34.468 3.843 -1.489 -0.343 C24 2HZ 15 2HZ C26 C26 C 0 1 Y N N 65.038 -4.561 34.557 3.642 -0.133 -0.160 C26 2HZ 16 2HZ N27 N27 N 1 1 N N N 65.632 -3.778 33.599 4.788 0.800 -0.233 N27 2HZ 17 2HZ O28 O28 O 0 1 N N N 66.851 -3.638 33.608 5.908 0.373 -0.453 O28 2HZ 18 2HZ O29 O29 O -1 1 N N N 64.920 -3.206 32.787 4.613 1.995 -0.072 O29 2HZ 19 2HZ C30 C30 C 0 1 Y N N 65.780 -5.011 35.658 2.373 0.352 0.084 C30 2HZ 20 2HZ H1 H1 H 0 1 N N N 67.796 -6.379 36.637 0.558 2.038 0.552 H1 2HZ 21 2HZ H2 H2 H 0 1 N N N 69.195 -7.149 38.522 -1.702 2.900 0.987 H2 2HZ 22 2HZ H3 H3 H 0 1 N N N 68.224 -7.407 40.764 -3.613 1.361 1.109 H3 2HZ 23 2HZ H4 H4 H 0 1 N N N 64.404 -6.166 39.254 -0.989 -1.951 0.354 H4 2HZ 24 2HZ H5 H5 H 0 1 N N N 66.495 -7.466 42.220 -3.483 -2.252 1.350 H5 2HZ 25 2HZ H6 H6 H 0 1 N N N 64.589 -7.124 43.241 -5.622 -1.588 0.395 H6 2HZ 26 2HZ H7 H7 H 0 1 N N N 62.062 -4.911 42.492 -5.919 1.303 -1.802 H7 2HZ 27 2HZ H8 H8 H 0 1 N N N 63.375 -6.749 37.321 0.671 -2.579 0.025 H8 2HZ 28 2HZ H9 H9 H 0 1 N N N 62.054 -5.975 35.375 2.938 -3.425 -0.420 H9 2HZ 29 2HZ H10 H10 H 0 1 N N N 63.087 -4.568 33.632 4.837 -1.865 -0.534 H10 2HZ 30 2HZ H11 H11 H 0 1 N N N 66.825 -4.750 35.735 2.217 1.412 0.227 H11 2HZ 31 # 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 2HZ O29 N27 SING N N 1 2HZ N27 O28 DOUB N N 2 2HZ N27 C26 SING N N 3 2HZ C24 C26 DOUB Y N 4 2HZ C24 C22 SING Y N 5 2HZ C26 C30 SING Y N 6 2HZ C22 C20 DOUB Y N 7 2HZ C30 C19 DOUB Y N 8 2HZ C20 C19 SING Y N 9 2HZ C19 C1 SING N N 10 2HZ C2 C1 DOUB Y N 11 2HZ C2 C3 SING Y N 12 2HZ C1 C7 SING Y N 13 2HZ C3 C5 DOUB Y N 14 2HZ C7 C6 DOUB Y N 15 2HZ C5 C6 SING Y N 16 2HZ C6 C9 SING N N 17 2HZ O14 C11 DOUB N N 18 2HZ C9 C10 DOUB N Z 19 2HZ C11 C10 SING N N 20 2HZ C11 O12 SING N N 21 2HZ C2 H1 SING N N 22 2HZ C3 H2 SING N N 23 2HZ C5 H3 SING N N 24 2HZ C7 H4 SING N N 25 2HZ C9 H5 SING N N 26 2HZ C10 H6 SING N N 27 2HZ O12 H7 SING N N 28 2HZ C20 H8 SING N N 29 2HZ C22 H9 SING N N 30 2HZ C24 H10 SING N N 31 2HZ C30 H11 SING N N 32 # 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 2HZ SMILES ACDLabs 12.01 "O=[N+]([O-])c2cc(c1cccc(/C=C\C(=O)O)c1)ccc2" 2HZ InChI InChI 1.03 "InChI=1S/C15H11NO4/c17-15(18)8-7-11-3-1-4-12(9-11)13-5-2-6-14(10-13)16(19)20/h1-10H,(H,17,18)/b8-7-" 2HZ InChIKey InChI 1.03 HYAFIZTXGDBMTF-FPLPWBNLSA-N 2HZ SMILES_CANONICAL CACTVS 3.385 "OC(=O)\C=C/c1cccc(c1)c2cccc(c2)[N+]([O-])=O" 2HZ SMILES CACTVS 3.385 "OC(=O)C=Cc1cccc(c1)c2cccc(c2)[N+]([O-])=O" 2HZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)c2cccc(c2)[N+](=O)[O-])/C=C\C(=O)O" 2HZ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)c2cccc(c2)[N+](=O)[O-])C=CC(=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 2HZ "SYSTEMATIC NAME" ACDLabs 12.01 ;(2Z)-3-(3'-nitrobiphenyl-3-yl)prop-2-enoic acid ; 2HZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(Z)-3-[3-(3-nitrophenyl)phenyl]prop-2-enoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2HZ "Create component" 2013-12-09 RCSB 2HZ "Initial release" 2015-03-04 RCSB #