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 
# 
