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                    2009-01-07 
_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        ? 
_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.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 0.068  4.952 3.443 -0.854 0.904  0.139  N   OIC 1  
OIC CA  CA  C 0 1 N N S -0.036 4.622 4.852 -0.837 -0.059 1.265  CA  OIC 2  
OIC C   C   C 0 1 N N N -1.116 3.626 5.135 0.261  0.299  2.232  C   OIC 3  
OIC O   O   O 0 1 N N N -2.066 3.924 5.892 1.249  0.872  1.837  O   OIC 4  
OIC OXT OXT O 0 1 N Y N -1.107 2.393 4.565 0.143  -0.018 3.530  OXT OIC 5  
OIC CB  CB  C 0 1 N N N -0.192 6.037 5.474 -0.575 -1.456 0.668  CB  OIC 6  
OIC CG  CG  C 0 1 N N S -0.776 6.953 4.371 -0.433 -1.215 -0.861 CG  OIC 7  
OIC CD  CD  C 0 1 N N S -0.792 6.056 3.098 -1.216 0.097  -1.046 CD  OIC 8  
OIC C4  C4  C 0 1 N N N -2.152 7.609 4.723 1.058  -1.013 -1.135 C4  OIC 9  
OIC C5  C5  C 0 1 N N N -2.849 8.060 3.407 1.277  -0.389 -2.511 C5  OIC 10 
OIC C6  C6  C 0 1 N N N -3.180 6.852 2.475 0.613  0.991  -2.532 C6  OIC 11 
OIC C7  C7  C 0 1 N N N -2.229 5.637 2.686 -0.891 0.803  -2.346 C7  OIC 12 
OIC H   HN  H 0 1 N N N -0.112 4.139 2.854 -1.618 1.542  0.299  H   OIC 13 
OIC HA  HA  H 0 1 N N N 0.882  4.170 5.244 -1.799 -0.049 1.777  HA  OIC 14 
OIC HXT HXT H 0 1 N Y N -1.792 1.760 4.744 0.849  0.212  4.151  HXT OIC 15 
OIC HB2 1HB H 0 1 N N N 0.799  6.401 5.756 0.345  -1.875 1.073  HB2 OIC 16 
OIC HB3 2HB H 0 1 N N N -0.803 6.010 6.378 -1.416 -2.119 0.870  HB3 OIC 17 
OIC HG  HG  H 0 1 N N N -0.065 7.772 4.204 -0.851 -2.031 -1.450 HG  OIC 18 
OIC HD  HD  H 0 1 N N N -0.410 6.630 2.257 -2.284 -0.115 -1.012 HD  OIC 19 
OIC H41 1H4 H 0 1 N N N -2.000 8.466 5.398 1.478  -0.356 -0.373 H41 OIC 20 
OIC H42 2H4 H 0 1 N N N -2.803 6.891 5.241 1.564  -1.977 -1.094 H42 OIC 21 
OIC H51 1H5 H 0 1 N N N -2.199 8.772 2.881 2.346  -0.284 -2.699 H51 OIC 22 
OIC H52 2H5 H 0 1 N N N -3.774 8.596 3.639 0.829  -1.023 -3.276 H52 OIC 23 
OIC H61 1H6 H 0 1 N N N -3.150 7.170 1.427 1.010  1.603  -1.722 H61 OIC 24 
OIC H62 2H6 H 0 1 N N N -4.212 6.520 2.661 0.807  1.478  -3.488 H62 OIC 25 
OIC H71 1H7 H 0 1 N N N -2.660 5.009 3.464 -1.376 1.779  -2.352 H71 OIC 26 
OIC H72 2H7 H 0 1 N N N -2.174 5.050 1.775 -1.281 0.208  -3.171 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              10.04 "O=C(O)C1NC2CCCCC2C1"                                                                              
OIC InChI            InChI                1.02b "InChI=1/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/f/h11H" 
OIC InChIKey         InChI                1.02b CQYBNXGHMBNGCG-HGPLBXNCDK                                                                          
OIC SMILES_CANONICAL CACTVS               3.341 "OC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1"                                                               
OIC SMILES           CACTVS               3.341 "OC(=O)[CH]1C[CH]2CCCC[CH]2N1"                                                                     
OIC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CC[C@H]2[C@@H](C1)C[C@H](N2)C(=O)O"                                                             
OIC SMILES           "OpenEye OEToolkits" 1.5.0 "C1CCC2C(C1)CC(N2)C(=O)O"                                                                          
# 
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              10.04 "(2S,3aS,7aS)-octahydro-1H-indole-2-carboxylic acid"                   
OIC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid" 
# 
