data_2W8 # _chem_comp.id 2W8 _chem_comp.name ;3-(3'-nitrobiphenyl-3-yl)propanoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-07 _chem_comp.pdbx_modified_date 2015-04-03 _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 271.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2W8 _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 4PR4 _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 2W8 C1 C1 C 0 1 Y N N 65.965 -6.283 37.648 -0.206 -0.624 0.217 C1 2W8 1 2W8 C2 C2 C 0 1 Y N N 67.357 -6.204 37.751 -0.322 -1.994 -0.013 C2 2W8 2 2W8 C3 C3 C 0 1 Y N N 68.011 -6.729 38.869 0.806 -2.790 -0.003 C3 2W8 3 2W8 C5 C5 C 0 1 Y N N 67.270 -7.325 39.891 2.049 -2.232 0.234 C5 2W8 4 2W8 C6 C6 C 0 1 Y N N 65.875 -7.401 39.803 2.169 -0.873 0.462 C6 2W8 5 2W8 C7 C7 C 0 1 Y N N 65.228 -6.870 38.681 1.049 -0.067 0.455 C7 2W8 6 2W8 C9 C9 C 0 1 N N N 65.057 -8.054 40.926 3.527 -0.271 0.720 C9 2W8 7 2W8 C10 C10 C 0 1 N N N 64.954 -7.081 42.125 4.156 0.156 -0.609 C10 2W8 8 2W8 C11 C11 C 0 1 N N N 63.809 -6.112 41.968 5.513 0.757 -0.351 C11 2W8 9 2W8 O12 O12 O 0 1 N N N 63.386 -5.506 42.943 6.254 1.205 -1.377 O12 2W8 10 2W8 O14 O14 O 0 1 N N N 63.296 -5.952 40.744 5.935 0.837 0.778 O14 2W8 11 2W8 C19 C19 C 0 1 Y N N 65.265 -5.714 36.467 -1.413 0.238 0.202 C19 2W8 12 2W8 C20 C20 C 0 1 Y N N 63.917 -6.005 36.228 -1.297 1.608 0.432 C20 2W8 13 2W8 C22 C22 C 0 1 Y N N 63.267 -5.447 35.126 -2.423 2.405 0.416 C22 2W8 14 2W8 C24 C24 C 0 1 Y N N 63.961 -4.603 34.256 -3.666 1.847 0.173 C24 2W8 15 2W8 C26 C26 C 0 1 Y N N 65.314 -4.307 34.482 -3.787 0.488 -0.056 C26 2W8 16 2W8 N27 N27 N 1 1 N N N 66.005 -3.477 33.651 -5.119 -0.101 -0.315 N27 2W8 17 2W8 O28 O28 O 0 1 N N N 67.218 -3.453 33.762 -6.108 0.610 -0.328 O28 2W8 18 2W8 O29 O29 O -1 1 N N N 65.385 -2.800 32.853 -5.227 -1.298 -0.517 O29 2W8 19 2W8 C30 C30 C 0 1 Y N N 65.951 -4.867 35.597 -2.666 -0.318 -0.047 C30 2W8 20 2W8 H1 H1 H 0 1 N N N 67.929 -5.736 36.964 -1.292 -2.431 -0.197 H1 2W8 21 2W8 H2 H2 H 0 1 N N N 69.087 -6.674 38.942 0.717 -3.852 -0.181 H2 2W8 22 2W8 H3 H3 H 0 1 N N N 67.776 -7.730 40.755 2.928 -2.859 0.240 H3 2W8 23 2W8 H4 H4 H 0 1 N N N 64.151 -6.914 38.613 1.145 0.994 0.633 H4 2W8 24 2W8 H5 H5 H 0 1 N N N 64.048 -8.287 40.556 3.422 0.599 1.368 H5 2W8 25 2W8 H6 H6 H 0 1 N N N 65.553 -8.981 41.248 4.166 -1.010 1.203 H6 2W8 26 2W8 H7 H7 H 0 1 N N N 64.802 -7.665 43.045 4.261 -0.714 -1.257 H7 2W8 27 2W8 H8 H8 H 0 1 N N N 65.892 -6.513 42.203 3.517 0.894 -1.092 H8 2W8 28 2W8 H9 H9 H 0 1 N N N 62.671 -4.939 42.678 7.118 1.582 -1.162 H9 2W8 29 2W8 H10 H10 H 0 1 N N N 63.380 -6.661 36.896 -0.328 2.044 0.622 H10 2W8 30 2W8 H11 H11 H 0 1 N N N 62.225 -5.668 34.946 -2.335 3.467 0.594 H11 2W8 31 2W8 H12 H12 H 0 1 N N N 63.453 -4.176 33.404 -4.545 2.474 0.166 H12 2W8 32 2W8 H13 H13 H 0 1 N N N 66.990 -4.639 35.786 -2.761 -1.378 -0.227 H13 2W8 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 2W8 O29 N27 SING N N 1 2W8 N27 O28 DOUB N N 2 2W8 N27 C26 SING N N 3 2W8 C24 C26 DOUB Y N 4 2W8 C24 C22 SING Y N 5 2W8 C26 C30 SING Y N 6 2W8 C22 C20 DOUB Y N 7 2W8 C30 C19 DOUB Y N 8 2W8 C20 C19 SING Y N 9 2W8 C19 C1 SING N N 10 2W8 C1 C2 DOUB Y N 11 2W8 C1 C7 SING Y N 12 2W8 C2 C3 SING Y N 13 2W8 C7 C6 DOUB Y N 14 2W8 C3 C5 DOUB Y N 15 2W8 C6 C5 SING Y N 16 2W8 C6 C9 SING N N 17 2W8 O14 C11 DOUB N N 18 2W8 C9 C10 SING N N 19 2W8 C11 C10 SING N N 20 2W8 C11 O12 SING N N 21 2W8 C2 H1 SING N N 22 2W8 C3 H2 SING N N 23 2W8 C5 H3 SING N N 24 2W8 C7 H4 SING N N 25 2W8 C9 H5 SING N N 26 2W8 C9 H6 SING N N 27 2W8 C10 H7 SING N N 28 2W8 C10 H8 SING N N 29 2W8 O12 H9 SING N N 30 2W8 C20 H10 SING N N 31 2W8 C22 H11 SING N N 32 2W8 C24 H12 SING N N 33 2W8 C30 H13 SING N N 34 # 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 2W8 SMILES ACDLabs 12.01 "O=[N+]([O-])c2cc(c1cccc(c1)CCC(=O)O)ccc2" 2W8 InChI InChI 1.03 "InChI=1S/C15H13NO4/c17-15(18)8-7-11-3-1-4-12(9-11)13-5-2-6-14(10-13)16(19)20/h1-6,9-10H,7-8H2,(H,17,18)" 2W8 InChIKey InChI 1.03 JATKJGPSWUEPDZ-UHFFFAOYSA-N 2W8 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCc1cccc(c1)c2cccc(c2)[N+]([O-])=O" 2W8 SMILES CACTVS 3.385 "OC(=O)CCc1cccc(c1)c2cccc(c2)[N+]([O-])=O" 2W8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)c2cccc(c2)[N+](=O)[O-])CCC(=O)O" 2W8 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)c2cccc(c2)[N+](=O)[O-])CCC(=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 2W8 "SYSTEMATIC NAME" ACDLabs 12.01 ;3-(3'-nitrobiphenyl-3-yl)propanoic acid ; 2W8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[3-(3-nitrophenyl)phenyl]propanoic 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 2W8 "Create component" 2014-03-07 RCSB 2W8 "Initial release" 2015-04-08 RCSB #