data_AHS
# 
_chem_comp.id                                    AHS 
_chem_comp.name                                  "(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-ISOBUTYL-CARBAMIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C15 H30 N2 O3" 
_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                        286.410 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     AHS 
_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        5ER2 
_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 
AHS N    N    N 0 1 N N N 4.032  32.013 15.130 1.450  0.690  -0.948 N    AHS 1  
AHS CA   CA   C 0 1 N N S 4.918  33.177 14.966 0.084  0.154  -1.009 CA   AHS 2  
AHS CB   CB   C 0 1 N N N 6.379  32.757 15.114 -0.002 -0.897 -2.116 CB   AHS 3  
AHS CG   CG   C 0 1 N N N 6.740  32.370 16.545 0.354  -0.256 -3.458 CG   AHS 4  
AHS CD1  CD1  C 0 1 N N N 6.308  33.403 17.588 0.268  -1.309 -4.565 CD1  AHS 5  
AHS CD2  CD2  C 0 1 N N N 8.232  32.060 16.692 -0.625 0.879  -3.757 CD2  AHS 6  
AHS CE1  CE1  C 0 1 N N N 6.580  32.858 18.996 0.624  -0.668 -5.908 CE1  AHS 7  
AHS CE2  CE2  C 0 1 N N N 8.544  31.532 18.093 -0.269 1.520  -5.100 CE2  AHS 8  
AHS CZ   CZ   C 0 1 N N N 8.054  32.491 19.179 -0.355 0.467  -6.207 CZ   AHS 9  
AHS CH   CH   C 0 1 N N S 4.657  33.833 13.604 -0.272 -0.486 0.333  CH   AHS 10 
AHS OH   OH   O 0 1 N N N 5.241  33.028 12.573 0.643  -1.547 0.612  OH   AHS 11 
AHS CM   CM   C 0 1 N N N 3.162  33.993 13.343 -0.186 0.566  1.440  CM   AHS 12 
AHS N1   N1   N 0 1 N N N 2.958  35.114 12.414 -0.527 -0.047 2.725  N1   AHS 13 
AHS CB2  CB2  C 0 1 N N N 2.573  34.842 11.021 0.522  -0.648 3.552  CB2  AHS 14 
AHS CG2  CG2  C 0 1 N N N 1.124  34.386 10.914 1.092  0.409  4.499  CG2  AHS 15 
AHS CD3  CD3  C 0 1 N N N 0.163  35.561 10.923 2.189  -0.217 5.363  CD3  AHS 16 
AHS CD4  CD4  C 0 1 N N N 0.893  33.447 9.746  1.682  1.560  3.682  CD4  AHS 17 
AHS C    C    C 0 1 N N N 3.043  36.353 12.866 -1.807 -0.059 3.148  C    AHS 18 
AHS O    O    O 0 1 N N N 3.262  36.544 14.065 -2.090 -0.569 4.214  O    AHS 19 
AHS OXT  OXT  O 0 1 N Y N 3.034  37.366 12.015 -2.772 0.492  2.388  OXT  AHS 20 
AHS H    1HN  H 0 1 N N N 3.056  32.293 15.031 1.679  1.007  -1.878 H    AHS 21 
AHS H2   2HN  H 0 1 N Y N 4.200  31.527 16.011 2.059  -0.089 -0.750 H2   AHS 22 
AHS HA   HA   H 0 1 N N N 4.701  33.925 15.763 -0.614 0.964  -1.222 HA   AHS 23 
AHS HB2  1HB  H 0 1 N N N 6.633  31.937 14.402 0.696  -1.707 -1.903 HB2  AHS 24 
AHS HB3  2HB  H 0 1 N N N 7.063  33.548 14.729 -1.016 -1.295 -2.161 HB3  AHS 25 
AHS HG   HG   H 0 1 N N N 6.157  31.441 16.749 1.368  0.140  -3.413 HG   AHS 26 
AHS HD12 1HD1 H 0 0 N N N 6.788  34.395 17.421 0.966  -2.118 -4.352 HD12 AHS 27 
AHS HD13 2HD1 H 0 0 N N N 5.245  33.715 17.455 -0.746 -1.706 -4.610 HD13 AHS 28 
AHS HD23 1HD2 H 0 0 N N N 8.587  31.360 15.899 -1.639 0.481  -3.802 HD23 AHS 29 
AHS HD22 2HD2 H 0 0 N N N 8.863  32.942 16.434 -0.564 1.629  -2.969 HD22 AHS 30 
AHS HE12 1HE1 H 0 0 N N N 6.235  33.569 19.782 1.638  -0.270 -5.863 HE12 AHS 31 
AHS HE13 2HE1 H 0 0 N N N 5.912  31.998 19.236 0.563  -1.418 -6.696 HE13 AHS 32 
AHS HE23 1HE2 H 0 0 N N N 8.134  30.505 18.241 0.744  1.918  -5.055 HE23 AHS 33 
AHS HE22 2HE2 H 0 0 N N N 9.629  31.304 18.210 -0.967 2.329  -5.313 HE22 AHS 34 
AHS HZ2  1HZ  H 0 1 N N N 8.694  33.402 19.233 -0.101 0.924  -7.163 HZ2  AHS 35 
AHS HZ3  2HZ  H 0 1 N N N 8.245  32.080 20.197 -1.369 0.070  -6.252 HZ3  AHS 36 
AHS HH   HH   H 0 1 N N N 5.118  34.848 13.607 -1.286 -0.883 0.288  HH   AHS 37 
AHS HO   HO   H 0 1 N N N 5.079  33.434 11.729 1.525  -1.153 0.644  HO   AHS 38 
AHS HM1  1HM  H 0 1 N N N 2.690  33.049 12.981 -0.884 1.375  1.227  HM1  AHS 39 
AHS HM2  2HM  H 0 1 N N N 2.576  34.108 14.284 0.827  0.963  1.485  HM2  AHS 40 
AHS HB21 1HB2 H 0 0 N N N 2.771  35.722 10.365 1.317  -1.028 2.911  HB21 AHS 41 
AHS HB22 2HB2 H 0 0 N N N 3.265  34.109 10.543 0.101  -1.468 4.134  HB22 AHS 42 
AHS HG2  HG2  H 0 1 N N N 0.905  33.787 11.828 0.297  0.789  5.141  HG2  AHS 43 
AHS HD31 1HD3 H 0 0 N N N -0.897 35.227 10.844 2.595  0.535  6.038  HD31 AHS 44 
AHS HD32 2HD3 H 0 0 N N N 0.320  36.208 11.817 1.768  -1.037 5.945  HD32 AHS 45 
AHS HD33 3HD3 H 0 0 N N N 0.416  36.299 10.127 2.984  -0.597 4.721  HD33 AHS 46 
AHS HD41 1HD4 H 0 0 N N N -0.167 33.113 9.667  2.477  1.180  3.041  HD41 AHS 47 
AHS HD42 2HD4 H 0 0 N N N 1.240  33.903 8.790  0.901  2.007  3.067  HD42 AHS 48 
AHS HD43 3HD4 H 0 0 N N N 1.585  32.574 9.790  2.089  2.313  4.357  HD43 AHS 49 
AHS HXT  HXT  H 0 1 N Y N 3.095  38.256 12.339 -2.547 0.897  1.539  HXT  AHS 50 
# 
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 
AHS N   CA   SING N N 1  
AHS N   H    SING N N 2  
AHS N   H2   SING N N 3  
AHS CA  CB   SING N N 4  
AHS CA  CH   SING N N 5  
AHS CA  HA   SING N N 6  
AHS CB  CG   SING N N 7  
AHS CB  HB2  SING N N 8  
AHS CB  HB3  SING N N 9  
AHS CG  CD1  SING N N 10 
AHS CG  CD2  SING N N 11 
AHS CG  HG   SING N N 12 
AHS CD1 CE1  SING N N 13 
AHS CD1 HD12 SING N N 14 
AHS CD1 HD13 SING N N 15 
AHS CD2 CE2  SING N N 16 
AHS CD2 HD23 SING N N 17 
AHS CD2 HD22 SING N N 18 
AHS CE1 CZ   SING N N 19 
AHS CE1 HE12 SING N N 20 
AHS CE1 HE13 SING N N 21 
AHS CE2 CZ   SING N N 22 
AHS CE2 HE23 SING N N 23 
AHS CE2 HE22 SING N N 24 
AHS CZ  HZ2  SING N N 25 
AHS CZ  HZ3  SING N N 26 
AHS CH  OH   SING N N 27 
AHS CH  CM   SING N N 28 
AHS CH  HH   SING N N 29 
AHS OH  HO   SING N N 30 
AHS CM  N1   SING N N 31 
AHS CM  HM1  SING N N 32 
AHS CM  HM2  SING N N 33 
AHS N1  CB2  SING N N 34 
AHS N1  C    SING N N 35 
AHS CB2 CG2  SING N N 36 
AHS CB2 HB21 SING N N 37 
AHS CB2 HB22 SING N N 38 
AHS CG2 CD3  SING N N 39 
AHS CG2 CD4  SING N N 40 
AHS CG2 HG2  SING N N 41 
AHS CD3 HD31 SING N N 42 
AHS CD3 HD32 SING N N 43 
AHS CD3 HD33 SING N N 44 
AHS CD4 HD41 SING N N 45 
AHS CD4 HD42 SING N N 46 
AHS CD4 HD43 SING N N 47 
AHS C   O    DOUB N N 48 
AHS C   OXT  SING N N 49 
AHS OXT HXT  SING N N 50 
# 
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 
AHS SMILES           ACDLabs              10.04 "O=C(O)N(CC(C)C)CC(O)C(N)CC1CCCCC1"                                                                                                    
AHS InChI            InChI                1.02b "InChI=1/C15H30N2O3/c1-11(2)9-17(15(19)20)10-14(18)13(16)8-12-6-4-3-5-7-12/h11-14,18H,3-10,16H2,1-2H3,(H,19,20)/t13-,14-/m0/s1/f/h19H" 
AHS InChIKey         InChI                1.02b AXBVZKHUXGSFMA-VXFSZPBADB                                                                                                              
AHS SMILES_CANONICAL CACTVS               3.341 "CC(C)CN(C[C@H](O)[C@@H](N)CC1CCCCC1)C(O)=O"                                                                                           
AHS SMILES           CACTVS               3.341 "CC(C)CN(C[CH](O)[CH](N)CC1CCCCC1)C(O)=O"                                                                                              
AHS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CN(C[C@@H]([C@H](CC1CCCCC1)N)O)C(=O)O"                                                                                           
AHS SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)CN(CC(C(CC1CCCCC1)N)O)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 
AHS "SYSTEMATIC NAME" ACDLabs              10.04 "[(2S,3S)-3-amino-4-cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamic acid"   
AHS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S)-3-amino-4-cyclohexyl-2-hydroxy-butyl]-(2-methylpropyl)carbamic acid" 
# 
