data_2WB # _chem_comp.id 2WB _chem_comp.name "{2-[5-(3-nitrophenyl)furan-2-yl]phenyl}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-10 _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 323.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2WB _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 4PRT _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 2WB O1 O1 O 0 1 Y N N 64.311 -7.181 37.807 -0.538 0.693 0.106 O1 2WB 1 2WB C2 C2 C 0 1 Y N N 64.944 -7.617 38.890 -1.756 1.258 0.004 C2 2WB 2 2WB C3 C3 C 0 1 Y N N 64.238 -8.640 39.736 -2.989 0.598 0.179 C3 2WB 3 2WB C4 C4 C 0 1 Y N N 64.066 -8.514 41.122 -3.252 -0.613 -0.500 C4 2WB 4 2WB C5 C5 C 0 1 Y N N 63.398 -9.535 41.793 -4.449 -1.243 -0.322 C5 2WB 5 2WB C7 C7 C 0 1 Y N N 62.915 -10.659 41.123 -5.408 -0.698 0.524 C7 2WB 6 2WB C8 C8 C 0 1 Y N N 63.088 -10.777 39.748 -5.162 0.491 1.197 C8 2WB 7 2WB C9 C9 C 0 1 Y N N 63.744 -9.759 39.067 -3.970 1.138 1.040 C9 2WB 8 2WB C13 C13 C 0 1 N N N 64.521 -7.272 41.902 -2.214 -1.206 -1.418 C13 2WB 9 2WB C14 C14 C 0 1 N N N 63.512 -6.153 41.685 -1.247 -2.036 -0.614 C14 2WB 10 2WB O15 O15 O 0 1 N N N 63.072 -5.531 42.771 -0.232 -2.665 -1.227 O15 2WB 11 2WB O17 O17 O 0 1 N N N 63.133 -5.851 40.557 -1.387 -2.136 0.582 O17 2WB 12 2WB C20 C20 C 0 1 Y N N 66.167 -7.109 39.031 -1.582 2.683 -0.322 C20 2WB 13 2WB C21 C21 C 0 1 Y N N 66.317 -6.204 37.889 -0.248 2.904 -0.400 C21 2WB 14 2WB C22 C22 C 0 1 Y N N 65.160 -6.336 37.228 0.412 1.619 -0.123 C22 2WB 15 2WB C23 C23 C 0 1 Y N N 64.665 -5.617 35.999 1.804 1.395 -0.101 C23 2WB 16 2WB C24 C24 C 0 1 Y N N 65.525 -4.800 35.277 2.314 0.107 0.180 C24 2WB 17 2WB C26 C26 C 0 1 Y N N 65.066 -4.084 34.166 3.663 -0.097 0.199 C26 2WB 18 2WB N27 N27 N 1 1 N N N 65.924 -3.275 33.468 4.201 -1.444 0.492 N27 2WB 19 2WB O28 O28 O -1 1 N N N 65.463 -2.476 32.663 5.502 -1.644 0.511 O28 2WB 20 2WB O29 O29 O 0 1 N N N 67.123 -3.364 33.684 3.377 -2.443 0.735 O29 2WB 21 2WB C30 C30 C 0 1 Y N N 63.721 -4.180 33.780 4.534 0.954 -0.057 C30 2WB 22 2WB C32 C32 C 0 1 Y N N 62.850 -4.991 34.498 4.046 2.225 -0.334 C32 2WB 23 2WB C34 C34 C 0 1 Y N N 63.327 -5.702 35.604 2.701 2.454 -0.364 C34 2WB 24 2WB H1 H1 H 0 1 N N N 63.250 -9.455 42.860 -4.652 -2.168 -0.840 H1 2WB 25 2WB H2 H2 H 0 1 N N N 62.407 -11.438 41.672 -6.352 -1.204 0.658 H2 2WB 26 2WB H3 H3 H 0 1 N N N 62.719 -11.644 39.220 -5.916 0.905 1.851 H3 2WB 27 2WB H4 H4 H 0 1 N N N 63.874 -9.836 37.998 -3.780 2.060 1.568 H4 2WB 28 2WB H5 H5 H 0 1 N N N 64.581 -7.511 42.974 -2.704 -1.836 -2.161 H5 2WB 29 2WB H6 H6 H 0 1 N N N 65.510 -6.952 41.542 -1.674 -0.404 -1.922 H6 2WB 30 2WB H7 H7 H 0 1 N N N 62.452 -4.856 42.521 0.362 -3.185 -0.669 H7 2WB 31 2WB H8 H8 H 0 1 N N N 66.885 -7.317 39.810 -2.365 3.411 -0.470 H8 2WB 32 2WB H9 H9 H 0 1 N N N 67.161 -5.578 37.639 0.238 3.843 -0.622 H9 2WB 33 2WB H10 H10 H 0 1 N N N 66.559 -4.716 35.576 1.639 -0.712 0.379 H10 2WB 34 2WB H11 H11 H 0 1 N N N 63.363 -3.624 32.926 5.600 0.783 -0.040 H11 2WB 35 2WB H12 H12 H 0 1 N N N 61.814 -5.071 34.204 4.733 3.034 -0.531 H12 2WB 36 2WB H13 H13 H 0 1 N N N 62.648 -6.329 36.164 2.324 3.443 -0.580 H13 2WB 37 # 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 2WB O28 N27 SING N N 1 2WB N27 O29 DOUB N N 2 2WB N27 C26 SING N N 3 2WB C30 C26 DOUB Y N 4 2WB C30 C32 SING Y N 5 2WB C26 C24 SING Y N 6 2WB C32 C34 DOUB Y N 7 2WB C24 C23 DOUB Y N 8 2WB C34 C23 SING Y N 9 2WB C23 C22 SING N N 10 2WB C22 O1 SING Y N 11 2WB C22 C21 DOUB Y N 12 2WB O1 C2 SING Y N 13 2WB C21 C20 SING Y N 14 2WB C2 C20 DOUB Y N 15 2WB C2 C3 SING N N 16 2WB C9 C3 DOUB Y N 17 2WB C9 C8 SING Y N 18 2WB C3 C4 SING Y N 19 2WB C8 C7 DOUB Y N 20 2WB O17 C14 DOUB N N 21 2WB C4 C5 DOUB Y N 22 2WB C4 C13 SING N N 23 2WB C7 C5 SING Y N 24 2WB C14 C13 SING N N 25 2WB C14 O15 SING N N 26 2WB C5 H1 SING N N 27 2WB C7 H2 SING N N 28 2WB C8 H3 SING N N 29 2WB C9 H4 SING N N 30 2WB C13 H5 SING N N 31 2WB C13 H6 SING N N 32 2WB O15 H7 SING N N 33 2WB C20 H8 SING N N 34 2WB C21 H9 SING N N 35 2WB C24 H10 SING N N 36 2WB C30 H11 SING N N 37 2WB C32 H12 SING N N 38 2WB C34 H13 SING N N 39 # 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 2WB SMILES ACDLabs 12.01 "[O-][N+](=O)c3cccc(c2oc(c1c(cccc1)CC(=O)O)cc2)c3" 2WB InChI InChI 1.03 "InChI=1S/C18H13NO5/c20-18(21)11-12-4-1-2-7-15(12)17-9-8-16(24-17)13-5-3-6-14(10-13)19(22)23/h1-10H,11H2,(H,20,21)" 2WB InChIKey InChI 1.03 TZJRKMIARISSGE-UHFFFAOYSA-N 2WB SMILES_CANONICAL CACTVS 3.385 "OC(=O)Cc1ccccc1c2oc(cc2)c3cccc(c3)[N+]([O-])=O" 2WB SMILES CACTVS 3.385 "OC(=O)Cc1ccccc1c2oc(cc2)c3cccc(c3)[N+]([O-])=O" 2WB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)CC(=O)O)c2ccc(o2)c3cccc(c3)[N+](=O)[O-]" 2WB SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)CC(=O)O)c2ccc(o2)c3cccc(c3)[N+](=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 2WB "SYSTEMATIC NAME" ACDLabs 12.01 "{2-[5-(3-nitrophenyl)furan-2-yl]phenyl}acetic acid" 2WB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[2-[5-(3-nitrophenyl)furan-2-yl]phenyl]ethanoic 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 2WB "Create component" 2014-03-10 RCSB 2WB "Initial release" 2015-04-08 RCSB #