data_IIL
# 
_chem_comp.id                                    IIL 
_chem_comp.name                                  ISO-ISOLEUCINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ILE 
_chem_comp.pdbx_synonyms                         ALLO-ISOLEUCINE 
_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                        131.173 
_chem_comp.one_letter_code                       I 
_chem_comp.three_letter_code                     IIL 
_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        1RH4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
IIL N    N    N 0 1 N N N 25.715 2.161  -7.288 -1.771 0.437  -0.254 N    IIL 1  
IIL CA   CA   C 0 1 N N S 24.613 2.462  -6.383 -0.328 0.680  -0.377 CA   IIL 2  
IIL C    C    C 0 1 N N N 24.627 1.462  -5.233 0.173  0.087  -1.668 C    IIL 3  
IIL O    O    O 0 1 N N N 24.530 1.852  -4.065 -0.366 -0.887 -2.135 O    IIL 4  
IIL CB   CB   C 0 1 N N R 23.247 2.405  -7.159 0.400  0.030  0.799  CB   IIL 5  
IIL CG2  CG2  C 0 1 N N N 23.202 3.576  -8.144 0.135  -1.476 0.794  CG2  IIL 6  
IIL CG1  CG1  C 0 1 N N N 22.043 2.492  -6.204 -0.108 0.632  2.110  CG1  IIL 7  
IIL CD1  CD1  C 0 1 N N N 20.630 2.531  -6.823 0.621  -0.017 3.288  CD1  IIL 8  
IIL OXT  OXT  O 0 1 N Y N 24.821 0.183  -5.563 1.219  0.642  -2.300 OXT  IIL 9  
IIL H    H    H 0 1 N N N 25.513 1.885  -8.206 -2.042 0.756  0.663  H    IIL 10 
IIL H2   HN2  H 0 1 N Y N 25.697 1.194  -7.613 -1.898 -0.563 -0.262 H2   IIL 11 
IIL HA   HA   H 0 1 N N N 24.731 3.491  -5.970 -0.139 1.754  -0.373 HA   IIL 12 
IIL HB   HB   H 0 1 N N N 23.181 1.429  -7.694 1.471  0.211  0.708  HB   IIL 13 
IIL HG21 1HG2 H 0 0 N N N 22.233 3.535  -8.694 -0.935 -1.657 0.885  HG21 IIL 14 
IIL HG22 2HG2 H 0 0 N N N 23.372 4.560  -7.648 0.498  -1.905 -0.140 HG22 IIL 15 
IIL HG23 3HG2 H 0 0 N N N 24.082 3.595  -8.827 0.655  -1.940 1.632  HG23 IIL 16 
IIL HG12 1HG1 H 0 0 N N N 22.097 1.654  -5.469 -1.179 0.451  2.202  HG12 IIL 17 
IIL HG13 2HG1 H 0 0 N N N 22.172 3.372  -5.531 0.080  1.706  2.115  HG13 IIL 18 
IIL HD11 1HD1 H 0 0 N N N 19.757 2.594  -6.131 0.258  0.411  4.222  HD11 IIL 19 
IIL HD12 2HD1 H 0 0 N N N 20.575 3.368  -7.557 0.432  -1.091 3.284  HD12 IIL 20 
IIL HD13 3HD1 H 0 0 N N N 20.500 1.650  -7.495 1.692  0.163  3.196  HD13 IIL 21 
IIL HXT  HXT  H 0 1 N Y N 24.829 -0.440 -4.846 1.540  0.262  -3.129 HXT  IIL 22 
# 
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 
IIL N   CA   SING N N 1  
IIL N   H    SING N N 2  
IIL N   H2   SING N N 3  
IIL CA  C    SING N N 4  
IIL CA  CB   SING N N 5  
IIL CA  HA   SING N N 6  
IIL C   O    DOUB N N 7  
IIL C   OXT  SING N N 8  
IIL CB  CG2  SING N N 9  
IIL CB  CG1  SING N N 10 
IIL CB  HB   SING N N 11 
IIL CG2 HG21 SING N N 12 
IIL CG2 HG22 SING N N 13 
IIL CG2 HG23 SING N N 14 
IIL CG1 CD1  SING N N 15 
IIL CG1 HG12 SING N N 16 
IIL CG1 HG13 SING N N 17 
IIL CD1 HD11 SING N N 18 
IIL CD1 HD12 SING N N 19 
IIL CD1 HD13 SING N N 20 
IIL OXT HXT  SING N N 21 
# 
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 
IIL SMILES           ACDLabs              10.04 "O=C(O)C(N)C(C)CC"                                                                 
IIL InChI            InChI                1.02b "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1/f/h8H" 
IIL InChIKey         InChI                1.02b AGPKZVBTJJNPAG-SVYSLEGQDT                                                          
IIL SMILES_CANONICAL CACTVS               3.341 "CC[C@@H](C)[C@H](N)C(O)=O"                                                        
IIL SMILES           CACTVS               3.341 "CC[CH](C)[CH](N)C(O)=O"                                                           
IIL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@@H](C)[C@@H](C(=O)O)N"                                                       
IIL SMILES           "OpenEye OEToolkits" 1.5.0 "CCC(C)C(C(=O)O)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 
IIL "SYSTEMATIC NAME" ACDLabs              10.04 L-alloisoleucine                          
IIL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-2-amino-3-methyl-pentanoic acid" 
# 
