data_1TD # _chem_comp.id 1TD _chem_comp.name "3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-22 _chem_comp.pdbx_modified_date 2014-09-05 _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 265.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1TD _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 4OVL _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 1TD C1 C1 C 0 1 Y N N 30.952 -28.920 -12.164 -1.902 2.661 -0.453 C1 1TD 1 1TD C2 C2 C 0 1 Y N N 31.138 -27.778 -12.918 -3.279 2.665 -0.604 C2 1TD 2 1TD C3 C3 C 0 1 Y N N 32.535 -33.576 -10.254 1.724 1.268 1.605 C3 1TD 3 1TD C4 C4 C 0 1 Y N N 32.012 -29.729 -11.818 -1.235 1.474 -0.221 C4 1TD 4 1TD C5 C5 C 0 1 Y N N 33.386 -32.487 -10.281 0.670 0.403 1.391 C5 1TD 5 1TD C6 C6 C 0 1 Y N N 32.370 -34.375 -11.375 2.929 1.073 0.960 C6 1TD 6 1TD C7 C7 C 0 1 Y N N 32.399 -27.415 -13.342 -3.998 1.489 -0.525 C7 1TD 7 1TD C8 C8 C 0 1 Y N N 33.896 -33.005 -12.557 2.039 -0.889 -0.131 C8 1TD 8 1TD C9 C9 C 0 1 Y N N 33.261 -29.356 -12.251 -1.952 0.286 -0.134 C9 1TD 9 1TD C10 C10 C 0 1 Y N N 34.062 -32.213 -11.448 0.820 -0.684 0.521 C10 1TD 10 1TD C11 C11 C 0 1 Y N N 33.056 -34.089 -12.540 3.094 -0.007 0.088 C11 1TD 11 1TD C12 C12 C 0 1 Y N N 33.444 -28.225 -12.992 -3.344 0.285 -0.292 C12 1TD 12 1TD C13 C13 C 0 1 N N N 34.580 -29.928 -12.093 -1.557 -1.122 0.100 C13 1TD 13 1TD C14 C14 C 0 1 N N N 35.580 -28.955 -12.530 -2.819 -1.882 0.070 C14 1TD 14 1TD C15 C15 C 0 1 N N N 34.993 -31.149 -11.743 -0.299 -1.609 0.298 C15 1TD 15 1TD C16 C16 C 0 1 N N N 32.946 -34.876 -13.789 4.387 -0.215 -0.597 C16 1TD 16 1TD N17 N1 N 0 1 N N N 34.806 -28.073 -13.282 -3.819 -1.016 -0.169 N17 1TD 17 1TD O18 O1 O 0 1 N N N 33.915 -34.798 -14.604 4.530 -1.156 -1.351 O18 1TD 18 1TD O19 O2 O 0 1 N N N 36.784 -29.002 -12.317 -2.935 -3.085 0.222 O19 1TD 19 1TD O20 O3 O 0 1 N N N 31.898 -35.552 -13.964 5.406 0.640 -0.384 O20 1TD 20 1TD H1 H1 H 0 1 N N N 29.956 -29.184 -11.839 -1.349 3.586 -0.522 H1 1TD 21 1TD H2 H2 H 0 1 N N N 30.288 -27.164 -13.178 -3.794 3.596 -0.785 H2 1TD 22 1TD H3 H3 H 0 1 N N N 31.992 -33.807 -9.349 1.603 2.105 2.278 H3 1TD 23 1TD H4 H4 H 0 1 N N N 31.866 -30.622 -11.229 -0.161 1.469 -0.108 H4 1TD 24 1TD H5 H5 H 0 1 N N N 33.517 -31.866 -9.407 -0.271 0.564 1.896 H5 1TD 25 1TD H6 H6 H 0 1 N N N 31.703 -35.224 -11.338 3.747 1.758 1.129 H6 1TD 26 1TD H7 H7 H 0 1 N N N 32.556 -26.523 -13.930 -5.071 1.505 -0.648 H7 1TD 27 1TD H8 H8 H 0 1 N N N 34.438 -32.770 -13.461 2.161 -1.726 -0.803 H8 1TD 28 1TD H9 H9 H 0 1 N N N 36.053 -31.346 -11.679 -0.126 -2.675 0.292 H9 1TD 29 1TD H10 H10 H 0 1 N N N 35.174 -27.418 -13.942 -4.753 -1.265 -0.237 H10 1TD 30 1TD H11 H11 H 0 1 N N N 31.944 -35.996 -14.802 6.233 0.463 -0.855 H11 1TD 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 1TD O18 C16 DOUB N N 1 1TD O20 C16 SING N N 2 1TD C16 C11 SING N N 3 1TD C7 C12 DOUB Y N 4 1TD C7 C2 SING Y N 5 1TD N17 C12 SING N N 6 1TD N17 C14 SING N N 7 1TD C12 C9 SING Y N 8 1TD C2 C1 DOUB Y N 9 1TD C8 C11 DOUB Y N 10 1TD C8 C10 SING Y N 11 1TD C11 C6 SING Y N 12 1TD C14 O19 DOUB N N 13 1TD C14 C13 SING N N 14 1TD C9 C13 SING N N 15 1TD C9 C4 DOUB Y N 16 1TD C1 C4 SING Y N 17 1TD C13 C15 DOUB N E 18 1TD C15 C10 SING N N 19 1TD C10 C5 DOUB Y N 20 1TD C6 C3 DOUB Y N 21 1TD C5 C3 SING Y N 22 1TD C1 H1 SING N N 23 1TD C2 H2 SING N N 24 1TD C3 H3 SING N N 25 1TD C4 H4 SING N N 26 1TD C5 H5 SING N N 27 1TD C6 H6 SING N N 28 1TD C7 H7 SING N N 29 1TD C8 H8 SING N N 30 1TD C15 H9 SING N N 31 1TD N17 H10 SING N N 32 1TD O20 H11 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 1TD SMILES ACDLabs 12.01 "O=C(O)c1cccc(c1)\C=C3/c2ccccc2NC3=O" 1TD InChI InChI 1.03 "InChI=1S/C16H11NO3/c18-15-13(12-6-1-2-7-14(12)17-15)9-10-4-3-5-11(8-10)16(19)20/h1-9H,(H,17,18)(H,19,20)/b13-9+" 1TD InChIKey InChI 1.03 MJKGNDUTAHLMMQ-UKTHLTGXSA-N 1TD SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(c1)\C=C/2C(=O)Nc3ccccc/23" 1TD SMILES CACTVS 3.385 "OC(=O)c1cccc(c1)C=C2C(=O)Nc3ccccc23" 1TD SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)/C(=C\c3cccc(c3)C(=O)O)/C(=O)N2" 1TD SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)C(=Cc3cccc(c3)C(=O)O)C(=O)N2" # 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 1TD "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(E)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]benzoic acid" 1TD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzoic 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 1TD "Create component" 2013-11-22 RCSB 1TD "Initial release" 2014-03-05 RCSB 1TD "Modify descriptor" 2014-09-05 RCSB #