data_IQA # _chem_comp.id IQA _chem_comp.name "(5-OXO-5,6-DIHYDRO-INDOLO[1,2-A]QUINAZOLIN-7-YL)-ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-03-14 _chem_comp.pdbx_modified_date 2011-06-04 _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 292.289 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IQA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1OM1 _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 IQA O21 O21 O 0 1 N N N 23.857 7.315 14.090 2.509 0.426 4.344 O21 IQA 1 IQA C20 C20 C 0 1 N N N 24.543 6.411 14.947 1.678 0.445 3.290 C20 IQA 2 IQA O22 O22 O 0 1 N N N 25.399 5.583 14.400 1.325 1.500 2.817 O22 IQA 3 IQA C18 C18 C 0 1 N N N 24.274 6.413 16.458 1.186 -0.848 2.695 C18 IQA 4 IQA C5 C5 C 0 1 Y N N 23.249 7.308 17.326 0.275 -0.552 1.532 C5 IQA 5 IQA C8 C8 C 0 1 Y N N 22.980 6.952 18.577 0.647 -0.410 0.234 C8 IQA 6 IQA N11 N11 N 0 1 Y N N 23.525 5.842 19.216 1.913 -0.497 -0.334 N11 IQA 7 IQA C10 C10 C 0 1 Y N N 23.186 5.533 20.555 2.098 -0.325 -1.658 C10 IQA 8 IQA O19 O19 O 0 1 N N N 23.703 4.520 21.093 3.211 -0.404 -2.143 O19 IQA 9 IQA C12 C12 C 0 1 Y N N 22.227 6.394 21.324 0.928 -0.041 -2.508 C12 IQA 10 IQA C17 C17 C 0 1 Y N N 21.885 6.076 22.685 1.061 0.144 -3.882 C17 IQA 11 IQA C16 C16 C 0 1 Y N N 20.970 6.895 23.423 -0.057 0.409 -4.645 C16 IQA 12 IQA C15 C15 C 0 1 Y N N 20.385 8.036 22.827 -1.306 0.490 -4.052 C15 IQA 13 IQA C14 C14 C 0 1 Y N N 20.711 8.377 21.461 -1.451 0.307 -2.691 C14 IQA 14 IQA C13 C13 C 0 1 Y N N 21.644 7.568 20.664 -0.337 0.040 -1.909 C13 IQA 15 IQA N9 N9 N 0 1 Y N N 22.049 7.837 19.238 -0.461 -0.147 -0.532 N9 IQA 16 IQA C7 C7 C 0 1 Y N N 21.714 8.840 18.288 -1.588 -0.114 0.271 C7 IQA 17 IQA C6 C6 C 0 1 Y N N 22.440 8.552 17.080 -1.173 -0.371 1.590 C6 IQA 18 IQA C4 C4 C 0 1 Y N N 22.305 9.413 15.912 -2.113 -0.393 2.624 C4 IQA 19 IQA C1 C1 C 0 1 Y N N 21.423 10.559 16.008 -3.433 -0.173 2.344 C1 IQA 20 IQA C2 C2 C 0 1 Y N N 20.708 10.834 17.207 -3.847 0.075 1.043 C2 IQA 21 IQA C3 C3 C 0 1 Y N N 20.838 9.988 18.358 -2.935 0.106 0.009 C3 IQA 22 IQA H21 H21 H 0 1 N N N 23.236 7.915 14.486 2.825 1.257 4.726 H21 IQA 23 IQA H181 1H18 H 0 0 N N N 24.021 5.356 16.709 2.037 -1.436 2.350 H181 IQA 24 IQA H182 2H18 H 0 0 N N N 25.271 6.573 16.930 0.639 -1.411 3.452 H182 IQA 25 IQA H11 H11 H 0 1 N N N 24.176 5.251 18.699 2.678 -0.684 0.232 H11 IQA 26 IQA H17 H17 H 0 1 N N N 22.330 5.191 23.169 2.034 0.083 -4.348 H17 IQA 27 IQA H16 H16 H 0 1 N N N 20.712 6.643 24.465 0.041 0.554 -5.711 H16 IQA 28 IQA H15 H15 H 0 1 N N N 19.685 8.650 23.418 -2.175 0.699 -4.659 H15 IQA 29 IQA H14 H14 H 0 1 N N N 20.239 9.270 21.018 -2.429 0.373 -2.236 H14 IQA 30 IQA H4 H4 H 0 1 N N N 22.855 9.202 14.979 -1.799 -0.586 3.639 H4 IQA 31 IQA H1 H1 H 0 1 N N N 21.292 11.237 15.148 -4.160 -0.193 3.143 H1 IQA 32 IQA H2 H2 H 0 1 N N N 20.044 11.714 17.244 -4.893 0.247 0.839 H2 IQA 33 IQA H3 H3 H 0 1 N N N 20.275 10.215 19.278 -3.266 0.302 -0.999 H3 IQA 34 # 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 IQA O21 C20 SING N N 1 IQA O21 H21 SING N N 2 IQA C20 O22 DOUB N N 3 IQA C20 C18 SING N N 4 IQA C18 C5 SING N N 5 IQA C18 H181 SING N N 6 IQA C18 H182 SING N N 7 IQA C5 C8 DOUB Y N 8 IQA C5 C6 SING Y N 9 IQA C8 N11 SING Y N 10 IQA C8 N9 SING Y N 11 IQA N11 C10 SING Y N 12 IQA N11 H11 SING N N 13 IQA C10 O19 DOUB N N 14 IQA C10 C12 SING Y N 15 IQA C12 C17 DOUB Y N 16 IQA C12 C13 SING Y N 17 IQA C17 C16 SING Y N 18 IQA C17 H17 SING N N 19 IQA C16 C15 DOUB Y N 20 IQA C16 H16 SING N N 21 IQA C15 C14 SING Y N 22 IQA C15 H15 SING N N 23 IQA C14 C13 DOUB Y N 24 IQA C14 H14 SING N N 25 IQA C13 N9 SING Y N 26 IQA N9 C7 SING Y N 27 IQA C7 C6 DOUB Y N 28 IQA C7 C3 SING Y N 29 IQA C6 C4 SING Y N 30 IQA C4 C1 DOUB Y N 31 IQA C4 H4 SING N N 32 IQA C1 C2 SING Y N 33 IQA C1 H1 SING N N 34 IQA C2 C3 DOUB Y N 35 IQA C2 H2 SING N N 36 IQA C3 H3 SING N N 37 # 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 IQA SMILES ACDLabs 10.04 "O=C(O)Cc3c2NC(=O)c1c(cccc1)n2c4ccccc34" IQA SMILES_CANONICAL CACTVS 3.341 "OC(=O)Cc1c2NC(=O)c3ccccc3n2c4ccccc14" IQA SMILES CACTVS 3.341 "OC(=O)Cc1c2NC(=O)c3ccccc3n2c4ccccc14" IQA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c3n2-c4ccccc4C(=O)N3)CC(=O)O" IQA SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c3n2-c4ccccc4C(=O)N3)CC(=O)O" IQA InChI InChI 1.03 "InChI=1S/C17H12N2O3/c20-15(21)9-12-10-5-1-3-7-13(10)19-14-8-4-2-6-11(14)17(22)18-16(12)19/h1-8H,9H2,(H,18,22)(H,20,21)" IQA InChIKey InChI 1.03 INSBKYCYLCEBOD-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 IQA "SYSTEMATIC NAME" ACDLabs 10.04 "(5-oxo-5,6-dihydroindolo[1,2-a]quinazolin-7-yl)acetic acid" IQA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(5-oxo-6H-indolo[1,2-a]quinazolin-7-yl)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 IQA "Create component" 2003-03-14 RCSB IQA "Modify descriptor" 2011-06-04 RCSB #