data_CHG
# 
_chem_comp.id                                    CHG 
_chem_comp.name                                  CYCLOHEXYL-GLYCINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 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                         CUC 
_chem_comp.formula_weight                        157.210 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     CHG 
_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        8KME 
_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 
CHG N    N    N 0 1 N N N 15.553 -15.539 21.710 0.979  1.499  -1.164 N    CHG 1  
CHG CA   CA   C 0 1 N N S 15.023 -16.772 22.340 1.035  0.863  0.159  CA   CHG 2  
CHG C    C    C 0 1 N N N 16.150 -17.478 23.128 2.128  -0.173 0.173  C    CHG 3  
CHG O    O    O 0 1 N N N 16.962 -18.312 22.626 2.546  -0.625 -0.868 O    CHG 4  
CHG C1   C1   C 0 1 N N N 14.564 -17.657 21.345 -0.307 0.193  0.460  C1   CHG 5  
CHG C2   C2   C 0 1 N N N 13.245 -17.196 20.789 -1.418 1.246  0.447  C2   CHG 6  
CHG C3   C3   C 0 1 N N N 12.901 -18.008 19.630 -2.760 0.575  0.747  C3   CHG 7  
CHG C4   C4   C 0 1 N N N 13.979 -17.928 18.645 -3.050 -0.486 -0.316 C4   CHG 8  
CHG C5   C5   C 0 1 N N N 15.137 -18.586 19.237 -1.939 -1.538 -0.303 C5   CHG 9  
CHG C6   C6   C 0 1 N N N 15.583 -17.791 20.335 -0.597 -0.868 -0.604 C6   CHG 10 
CHG OXT  OXT  O 0 1 N Y N 16.395 -16.902 24.477 2.639  -0.595 1.340  OXT  CHG 11 
CHG HN   HN   H 0 1 N N N 15.672 -14.832 22.408 1.831  2.004  -1.359 HN   CHG 12 
CHG HNA  HNA  H 0 1 N Y N 16.435 -15.736 21.281 0.788  0.819  -1.884 HNA  CHG 13 
CHG HA   HA   H 0 1 N N N 14.198 -16.497 23.014 1.241  1.619  0.917  HA   CHG 14 
CHG H1   H1   H 0 1 N N N 14.380 -18.652 21.776 -0.266 -0.279 1.442  H1   CHG 15 
CHG H2   H2   H 0 1 N N N 12.465 -17.302 21.557 -1.211 2.001  1.204  H2   CHG 16 
CHG H2A  H2A  H 0 1 N N N 13.320 -16.140 20.490 -1.459 1.717  -0.535 H2A  CHG 17 
CHG H3   H3   H 0 1 N N N 12.765 -19.054 19.942 -2.718 0.104  1.729  H3   CHG 18 
CHG H3A  H3A  H 0 1 N N N 11.967 -17.636 19.184 -3.551 1.325  0.738  H3A  CHG 19 
CHG H4   H4   H 0 1 N N N 13.685 -18.434 17.713 -4.006 -0.963 -0.102 H4   CHG 20 
CHG H4A  H4A  H 0 1 N N N 14.206 -16.882 18.393 -3.091 -0.014 -1.298 H4A  CHG 21 
CHG H5   H5   H 0 1 N N N 14.859 -19.590 19.589 -1.898 -2.010 0.679  H5   CHG 22 
CHG H5A  H5A  H 0 1 N N N 15.939 -18.690 18.491 -2.146 -2.294 -1.061 H5A  CHG 23 
CHG H6   H6   H 0 1 N N N 15.845 -16.790 19.963 -0.639 -0.396 -1.585 H6   CHG 24 
CHG H6A  H6A  H 0 1 N N N 16.453 -18.288 20.788 0.194  -1.618 -0.594 H6A  CHG 25 
CHG HOXT HOXT H 0 0 N Y N 17.201 -17.259 24.833 3.339  -1.261 1.298  HOXT CHG 26 
# 
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 
CHG N   CA   SING N N 1  
CHG N   HN   SING N N 2  
CHG N   HNA  SING N N 3  
CHG C1  CA   SING N N 4  
CHG CA  C    SING N N 5  
CHG CA  HA   SING N N 6  
CHG O   C    DOUB N N 7  
CHG C   OXT  SING N N 8  
CHG C6  C1   SING N N 9  
CHG C2  C1   SING N N 10 
CHG C1  H1   SING N N 11 
CHG C3  C2   SING N N 12 
CHG C2  H2   SING N N 13 
CHG C2  H2A  SING N N 14 
CHG C4  C3   SING N N 15 
CHG C3  H3   SING N N 16 
CHG C3  H3A  SING N N 17 
CHG C4  C5   SING N N 18 
CHG C4  H4   SING N N 19 
CHG C4  H4A  SING N N 20 
CHG C5  C6   SING N N 21 
CHG C5  H5   SING N N 22 
CHG C5  H5A  SING N N 23 
CHG C6  H6   SING N N 24 
CHG C6  H6A  SING N N 25 
CHG OXT HOXT SING N N 26 
# 
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 
CHG SMILES           ACDLabs              10.04 "O=C(O)C(N)C1CCCCC1"                                                                   
CHG InChI            InChI                1.02b "InChI=1/C8H15NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h6-7H,1-5,9H2,(H,10,11)/t7-/m0/s1/f/h10H" 
CHG InChIKey         InChI                1.02b WAMWSIDTKSNDCU-OXBADOFXDZ                                                              
CHG SMILES_CANONICAL CACTVS               3.341 "N[C@@H](C1CCCCC1)C(O)=O"                                                              
CHG SMILES           CACTVS               3.341 "N[CH](C1CCCCC1)C(O)=O"                                                                
CHG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)[C@@H](C(=O)O)N"                                                            
CHG SMILES           "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)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 
CHG "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-amino(cyclohexyl)ethanoic acid"     
CHG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-2-cyclohexyl-ethanoic acid" 
# 
