data_IDA # _chem_comp.id IDA _chem_comp.name "(2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-04-09 _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 274.315 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IDA _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 1OXL _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 IDA N2 N2 N 0 1 N N N 21.248 21.374 48.504 -1.245 -0.293 -5.647 N2 IDA 1 IDA C10 C10 C 0 1 N N N 20.116 20.725 47.836 -1.057 -0.303 -4.313 C10 IDA 2 IDA O1 O1 O 0 1 N N N 19.035 20.654 48.746 -0.638 -1.302 -3.767 O1 IDA 3 IDA C9 C9 C 0 1 N N N 19.823 21.568 46.599 -1.366 0.926 -3.499 C9 IDA 4 IDA C1 C1 C 0 1 Y N N 18.464 21.896 45.942 -1.071 0.655 -2.046 C1 IDA 5 IDA N1 N1 N 0 1 Y N N 18.496 22.519 44.720 0.132 0.874 -1.435 N1 IDA 6 IDA C4 C4 C 0 1 Y N N 17.251 22.748 44.306 0.055 0.518 -0.107 C4 IDA 7 IDA C3 C3 C 0 1 Y N N 16.350 22.249 45.305 -1.254 0.057 0.123 C3 IDA 8 IDA C2 C2 C 0 1 Y N N 17.094 21.717 46.328 -1.951 0.162 -1.160 C2 IDA 9 IDA C5 C5 C 0 1 Y N N 14.888 22.300 45.274 -1.625 -0.379 1.396 C5 IDA 10 IDA C6 C6 C 0 1 Y N N 14.319 22.775 44.086 -0.715 -0.347 2.415 C6 IDA 11 IDA C12 C12 C 0 1 N N N 12.939 22.270 43.514 -1.118 -0.813 3.791 C12 IDA 12 IDA C13 C13 C 0 1 N N N 12.706 20.850 42.904 -1.667 0.369 4.590 C13 IDA 13 IDA C14 C14 C 0 1 N N N 12.690 19.941 41.688 -2.076 -0.104 5.986 C14 IDA 14 IDA C7 C7 C 0 1 Y N N 15.221 23.375 43.094 0.576 0.106 2.193 C7 IDA 15 IDA C8 C8 C 0 1 Y N N 16.647 23.373 43.131 0.965 0.537 0.944 C8 IDA 16 IDA C11 C11 C 0 1 N N N 17.329 23.190 41.826 2.372 1.028 0.717 C11 IDA 17 IDA C15 C15 C 0 1 N N N 18.751 23.521 41.415 3.248 -0.129 0.312 C15 IDA 18 IDA O3 O3 O 0 1 N N N 18.791 24.928 41.399 2.778 -1.238 0.217 O3 IDA 19 IDA O2 O2 O 0 1 N N N 19.733 22.937 42.247 4.550 0.071 0.056 O2 IDA 20 IDA HN21 1HN2 H 0 0 N N N 22.027 21.425 47.848 -1.046 -1.085 -6.171 HN21 IDA 21 IDA HN22 2HN2 H 0 0 N N N 21.444 20.810 49.331 -1.580 0.505 -6.084 HN22 IDA 22 IDA HC91 1HC9 H 0 0 N N N 20.445 21.125 45.786 -2.419 1.183 -3.614 HC91 IDA 23 IDA HC92 2HC9 H 0 0 N N N 20.302 22.556 46.795 -0.750 1.756 -3.846 HC92 IDA 24 IDA HN1 HN1 H 0 1 N N N 19.330 22.776 44.192 0.923 1.226 -1.872 HN1 IDA 25 IDA HC2 HC2 H 0 1 N N N 16.687 21.255 47.243 -2.979 -0.105 -1.357 HC2 IDA 26 IDA HC5 HC5 H 0 1 N N N 14.241 21.993 46.113 -2.627 -0.738 1.575 HC5 IDA 27 IDA H121 1H12 H 0 0 N N N 12.614 23.011 42.747 -0.249 -1.226 4.303 H121 IDA 28 IDA H122 2H12 H 0 0 N N N 12.183 22.405 44.322 -1.887 -1.581 3.703 H122 IDA 29 IDA H131 1H13 H 0 0 N N N 11.670 20.668 43.273 -2.536 0.781 4.078 H131 IDA 30 IDA H132 2H13 H 0 0 N N N 13.399 20.265 43.552 -0.899 1.137 4.678 H132 IDA 31 IDA H141 1H14 H 0 0 N N N 13.726 20.123 41.319 -2.467 0.738 6.556 H141 IDA 32 IDA H142 2H14 H 0 0 N N N 12.524 18.928 41.253 -2.845 -0.872 5.899 H142 IDA 33 IDA H143 3H14 H 0 0 N N N 11.997 20.526 41.040 -1.207 -0.517 6.499 H143 IDA 34 IDA HC7 HC7 H 0 1 N N N 14.777 23.885 42.222 1.285 0.122 3.008 HC7 IDA 35 IDA H111 1H11 H 0 0 N N N 16.683 23.716 41.085 2.372 1.778 -0.073 H111 IDA 36 IDA H112 2H11 H 0 0 N N N 17.200 22.110 41.580 2.756 1.469 1.636 H112 IDA 37 IDA HO2 HO2 H 0 1 N N N 20.624 23.144 41.990 5.112 -0.671 -0.203 HO2 IDA 38 # 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 IDA N2 C10 SING N N 1 IDA N2 HN21 SING N N 2 IDA N2 HN22 SING N N 3 IDA C10 O1 DOUB N N 4 IDA C10 C9 SING N N 5 IDA C9 C1 SING N N 6 IDA C9 HC91 SING N N 7 IDA C9 HC92 SING N N 8 IDA C1 N1 SING Y N 9 IDA C1 C2 DOUB Y N 10 IDA N1 C4 SING Y N 11 IDA N1 HN1 SING N N 12 IDA C4 C3 DOUB Y N 13 IDA C4 C8 SING Y N 14 IDA C3 C2 SING Y N 15 IDA C3 C5 SING Y N 16 IDA C2 HC2 SING N N 17 IDA C5 C6 DOUB Y N 18 IDA C5 HC5 SING N N 19 IDA C6 C12 SING N N 20 IDA C6 C7 SING Y N 21 IDA C12 C13 SING N N 22 IDA C12 H121 SING N N 23 IDA C12 H122 SING N N 24 IDA C13 C14 SING N N 25 IDA C13 H131 SING N N 26 IDA C13 H132 SING N N 27 IDA C14 H141 SING N N 28 IDA C14 H142 SING N N 29 IDA C14 H143 SING N N 30 IDA C7 C8 DOUB Y N 31 IDA C7 HC7 SING N N 32 IDA C8 C11 SING N N 33 IDA C11 C15 SING N N 34 IDA C11 H111 SING N N 35 IDA C11 H112 SING N N 36 IDA C15 O3 DOUB N N 37 IDA C15 O2 SING N N 38 IDA O2 HO2 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 IDA SMILES ACDLabs 10.04 "O=C(O)Cc1cc(cc2c1nc(c2)CC(=O)N)CCC" IDA SMILES_CANONICAL CACTVS 3.341 "CCCc1cc(CC(O)=O)c2[nH]c(CC(N)=O)cc2c1" IDA SMILES CACTVS 3.341 "CCCc1cc(CC(O)=O)c2[nH]c(CC(N)=O)cc2c1" IDA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCc1cc2cc([nH]c2c(c1)CC(=O)O)CC(=O)N" IDA SMILES "OpenEye OEToolkits" 1.5.0 "CCCc1cc2cc([nH]c2c(c1)CC(=O)O)CC(=O)N" IDA InChI InChI 1.03 "InChI=1S/C15H18N2O3/c1-2-3-9-4-10-6-12(8-13(16)18)17-15(10)11(5-9)7-14(19)20/h4-6,17H,2-3,7-8H2,1H3,(H2,16,18)(H,19,20)" IDA InChIKey InChI 1.03 OMLOGGCSARAIGZ-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 IDA "SYSTEMATIC NAME" ACDLabs 10.04 "[2-(2-amino-2-oxoethyl)-5-propyl-1H-indol-7-yl]acetic acid" IDA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-(2-amino-2-oxo-ethyl)-5-propyl-1H-indol-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 IDA "Create component" 2003-04-09 RCSB IDA "Modify descriptor" 2011-06-04 RCSB #