data_OIC # _chem_comp.id OIC _chem_comp.name "OCTAHYDROINDOLE-2-CARBOXYLIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-11-03 _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 169.221 _chem_comp.one_letter_code X _chem_comp.three_letter_code OIC _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 1BDK _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 OIC N N N 0 1 N N N Y Y N 0.068 4.952 3.443 -0.120 -0.739 -0.996 N OIC 1 OIC CA CA C 0 1 N N S Y N N -0.036 4.622 4.852 -1.259 -0.849 -0.053 CA OIC 2 OIC C C C 0 1 N N N Y N Y -1.116 3.626 5.135 -2.233 0.276 -0.291 C OIC 3 OIC O O O 0 1 N N N Y N Y -2.066 3.924 5.892 -1.881 1.262 -0.895 O OIC 4 OIC OXT OXT O 0 1 N Y N Y N Y -1.107 2.393 4.565 -3.491 0.183 0.167 OXT OIC 5 OIC CB CB C 0 1 N N N N N N -0.192 6.037 5.474 -0.678 -0.747 1.371 CB OIC 6 OIC CG CG C 0 1 N N S N N N -0.776 6.953 4.371 0.852 -0.564 1.167 CG OIC 7 OIC CD CD C 0 1 N N S N N N -0.792 6.056 3.098 1.059 -1.185 -0.227 CD OIC 8 OIC C4 C4 C 0 1 N N N N N N -2.152 7.609 4.723 1.112 0.944 1.130 C4 OIC 9 OIC C5 C5 C 0 1 N N N N N N -2.849 8.060 3.407 2.492 1.243 0.551 C5 OIC 10 OIC C6 C6 C 0 1 N N N N N N -3.180 6.852 2.475 2.536 0.732 -0.893 C6 OIC 11 OIC C7 C7 C 0 1 N N N N N N -2.229 5.637 2.686 2.365 -0.787 -0.871 C7 OIC 12 OIC H HN H 0 1 N Y N Y Y N 1.014 5.203 3.239 -0.264 -1.322 -1.807 H OIC 13 OIC HA HA H 0 1 N N N Y N N 0.819 4.084 5.287 -1.759 -1.808 -0.185 HA OIC 14 OIC HXT HXT H 0 1 N Y N Y N Y -1.875 1.909 4.845 -4.079 0.929 -0.011 HXT OIC 15 OIC HB2 HB1 H 0 1 N N N N N N -0.870 6.001 6.339 -1.097 0.114 1.891 HB2 OIC 16 OIC HB3 HB2 H 0 1 N N N N N N 0.785 6.417 5.809 -0.879 -1.662 1.929 HB3 OIC 17 OIC HG HG H 0 1 N N N N N N -0.160 7.853 4.227 1.437 -1.071 1.934 HG OIC 18 OIC HD HD H 0 1 N N N N N N -0.430 6.578 2.200 1.035 -2.271 -0.139 HD OIC 19 OIC H41 H41 H 0 1 N N N N N N -2.787 6.878 5.246 0.352 1.423 0.513 H41 OIC 20 OIC H42 H42 H 0 1 N N N N N N -1.990 8.481 5.373 1.054 1.342 2.143 H42 OIC 21 OIC H51 H51 H 0 1 N N N N N N -3.788 8.572 3.665 2.669 2.318 0.564 H51 OIC 22 OIC H52 H52 H 0 1 N N N N N N -2.176 8.744 2.870 3.254 0.736 1.142 H52 OIC 23 OIC H61 H61 H 0 1 N N N N N N -4.209 6.525 2.687 1.728 1.184 -1.468 H61 OIC 24 OIC H62 H62 H 0 1 N N N N N N -3.086 7.186 1.431 3.496 0.987 -1.344 H62 OIC 25 OIC H71 H71 H 0 1 N N N N N N -2.168 5.077 1.741 3.188 -1.230 -0.311 H71 OIC 26 OIC H72 H72 H 0 1 N N N N N N -2.647 5.005 3.484 2.388 -1.163 -1.894 H72 OIC 27 # 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 OIC N CA SING N N 1 OIC N CD SING N N 2 OIC N H SING N N 3 OIC CA C SING N N 4 OIC CA CB SING N N 5 OIC CA HA SING N N 6 OIC C O DOUB N N 7 OIC C OXT SING N N 8 OIC OXT HXT SING N N 9 OIC CB CG SING N N 10 OIC CB HB2 SING N N 11 OIC CB HB3 SING N N 12 OIC CG CD SING N N 13 OIC CG C4 SING N N 14 OIC CG HG SING N N 15 OIC CD C7 SING N N 16 OIC CD HD SING N N 17 OIC C4 C5 SING N N 18 OIC C4 H41 SING N N 19 OIC C4 H42 SING N N 20 OIC C5 C6 SING N N 21 OIC C5 H51 SING N N 22 OIC C5 H52 SING N N 23 OIC C6 C7 SING N N 24 OIC C6 H61 SING N N 25 OIC C6 H62 SING N N 26 OIC C7 H71 SING N N 27 OIC C7 H72 SING N N 28 # 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 OIC SMILES ACDLabs 12.01 "O=C(O)C1NC2CCCCC2C1" OIC SMILES_CANONICAL CACTVS 3.370 "OC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1" OIC SMILES CACTVS 3.370 "OC(=O)[CH]1C[CH]2CCCC[CH]2N1" OIC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1CC[C@H]2[C@@H](C1)C[C@H](N2)C(=O)O" OIC SMILES "OpenEye OEToolkits" 1.7.0 "C1CCC2C(C1)CC(N2)C(=O)O" OIC InChI InChI 1.03 "InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8-/m0/s1" OIC InChIKey InChI 1.03 CQYBNXGHMBNGCG-FXQIFTODSA-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 OIC "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3aS,7aS)-octahydro-1H-indole-2-carboxylic acid" OIC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic 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 OIC "Create component" 1999-07-08 RCSB OIC "Modify descriptor" 2011-06-04 RCSB OIC "Modify backbone" 2023-11-03 PDBE #