data_CPV
# 
_chem_comp.id                                    CPV 
_chem_comp.name                                  "5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOPROPYL-HEXANOIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C15 H29 N 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                        271.396 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     CPV 
_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        1IVQ 
_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 
CPV N     N    N 0 1 N N N 1.058  20.752 21.303 1.909  0.258  -0.805 N     CPV 1  
CPV CA    CA   C 0 1 N N R 1.249  20.059 20.024 0.462  0.010  -0.744 CA    CPV 2  
CPV CB    CB   C 0 1 N N N 0.577  20.490 18.885 -0.237 0.793  -1.857 CB    CPV 3  
CPV CG    CG   C 0 1 N N N -0.883 20.889 18.750 0.206  0.251  -3.217 CG    CPV 4  
CPV CD1   CD1  C 0 1 N N N -1.298 22.228 19.378 -0.294 -1.184 -3.382 CD1   CPV 5  
CPV CD2   CD2  C 0 1 N N N -1.963 19.811 18.923 -0.377 1.125  -4.329 CD2   CPV 6  
CPV CE1   CE1  C 0 1 N N N -2.719 22.689 19.010 0.149  -1.726 -4.743 CE1   CPV 7  
CPV CE2   CE2  C 0 1 N N N -3.341 20.319 18.444 0.065  0.584  -5.690 CE2   CPV 8  
CPV CZ    CZ   C 0 1 N N N -3.775 21.581 19.216 -0.435 -0.852 -5.854 CZ    CPV 9  
CPV CH    CH   C 0 1 N N R 2.947  16.158 19.144 -0.075 0.464  0.614  CH    CPV 10 
CPV OH    OH   O 0 1 N N N 1.928  15.552 19.543 0.175  1.860  0.783  OH    CPV 11 
CPV CB1   CB1  C 0 1 N N N 2.681  18.185 20.632 0.624  -0.318 1.727  CB1   CPV 12 
CPV "CA'" CA*  C 0 1 N N R 3.704  17.161 20.034 0.086  0.135  3.085  "CA'" CPV 13 
CPV "CB'" CB*  C 0 1 N N N 4.339  16.410 21.275 0.785  -0.647 4.198  "CB'" CPV 14 
CPV CG1   CG1  C 0 1 N N N 5.770  15.921 21.261 2.292  -0.388 4.134  CG1   CPV 15 
CPV CG2   CG2  C 0 1 N N N 3.404  15.540 22.086 0.247  -0.193 5.557  CG2   CPV 16 
CPV C     C    C 0 1 N N N 2.680  19.511 19.899 -1.397 -0.119 3.149  C     CPV 17 
CPV O     O    O 0 1 N N N 3.599  20.298 20.219 -1.849 -0.851 3.997  O     CPV 18 
CPV OXT   OXT  O 0 1 N Y N 3.438  15.924 17.951 -2.217 0.467  2.263  OXT   CPV 19 
CPV H     1HN  H 0 1 N N N 1.550  20.435 22.138 2.314  -0.189 0.002  H     CPV 20 
CPV H2    2HN  H 0 1 N Y N 0.059  20.775 21.509 2.038  1.251  -0.682 H2    CPV 21 
CPV HA    HA   H 0 1 N N N 2.098  20.500 20.595 0.270  -1.054 -0.873 HA    CPV 22 
CPV HB2   1HB  H 0 1 N N N 1.162  21.357 18.499 -1.316 0.682  -1.756 HB2   CPV 23 
CPV HB3   2HB  H 0 1 N N N 0.744  19.697 18.118 0.028  1.847  -1.781 HB3   CPV 24 
CPV HG    HG   H 0 1 N N N -0.860 21.056 17.647 1.294  0.266  -3.277 HG    CPV 25 
CPV HD12  1HD1 H 0 0 N N N -1.175 22.192 20.485 0.121  -1.807 -2.590 HD12  CPV 26 
CPV HD13  2HD1 H 0 0 N N N -0.555 23.021 19.128 -1.382 -1.199 -3.322 HD13  CPV 27 
CPV HD23  1HD2 H 0 0 N N N -1.677 18.859 18.415 -1.466 1.110  -4.269 HD23  CPV 28 
CPV HD22  2HD2 H 0 0 N N N -2.005 19.438 19.973 -0.021 2.149  -4.212 HD22  CPV 29 
CPV HE12  1HE1 H 0 0 N N N -2.996 23.614 19.566 1.237  -1.711 -4.803 HE12  CPV 30 
CPV HE13  2HE1 H 0 0 N N N -2.753 23.087 17.969 -0.207 -2.749 -4.860 HE13  CPV 31 
CPV HE23  1HE2 H 0 0 N N N -3.353 20.489 17.342 1.153  0.599  -5.749 HE23  CPV 32 
CPV HE22  2HE2 H 0 0 N N N -4.114 19.518 18.502 -0.350 1.206  -6.481 HE22  CPV 33 
CPV HZ2   1HZ  H 0 1 N N N -3.965 21.373 20.294 -0.119 -1.238 -6.824 HZ2   CPV 34 
CPV HZ3   2HZ  H 0 1 N N N -4.801 21.916 18.936 -1.523 -0.867 -5.794 HZ3   CPV 35 
CPV HH    HH   H 0 1 N N N 3.641  15.514 18.555 -1.148 0.280  0.660  HH    CPV 36 
CPV HO    HO   H 0 1 N N N 2.299  14.699 19.350 1.134  1.979  0.736  HO    CPV 37 
CPV HB11  1HB1 H 0 0 N N N 2.333  19.229 20.807 1.697  -0.134 1.681  HB11  CPV 38 
CPV HB12  2HB1 H 0 0 N N N 2.213  18.706 21.499 0.432  -1.383 1.598  HB12  CPV 39 
CPV "HA'" HA*  H 0 1 N N N 4.133  16.439 19.300 0.277  1.200  3.215  "HA'" CPV 40 
CPV "HB'" HB*  H 0 1 N N N 4.501  17.353 21.846 0.594  -1.712 4.069  "HB'" CPV 41 
CPV HG11  1HG1 H 0 0 N N N 6.217  15.392 22.134 2.790  -0.946 4.927  HG11  CPV 42 
CPV HG12  2HG1 H 0 0 N N N 5.900  15.270 20.364 2.675  -0.712 3.166  HG12  CPV 43 
CPV HG13  3HG1 H 0 0 N N N 6.425  16.788 21.014 2.484  0.676  4.263  HG13  CPV 44 
CPV HG21  1HG2 H 0 0 N N N 3.851  15.011 22.959 0.439  0.871  5.686  HG21  CPV 45 
CPV HG22  2HG2 H 0 0 N N N 2.526  16.141 22.419 -0.825 -0.377 5.602  HG22  CPV 46 
CPV HG23  3HG2 H 0 0 N N N 2.902  14.802 21.417 0.746  -0.751 6.350  HG23  CPV 47 
CPV HXT   HXT  H 0 1 N Y N 3.059  16.793 17.901 -3.170 0.304  2.303  HXT   CPV 48 
# 
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 
CPV N     CA    SING N N 1  
CPV N     H     SING N N 2  
CPV N     H2    SING N N 3  
CPV CA    CB    SING N N 4  
CPV CA    CH    SING N N 5  
CPV CA    HA    SING N N 6  
CPV CB    CG    SING N N 7  
CPV CB    HB2   SING N N 8  
CPV CB    HB3   SING N N 9  
CPV CG    CD1   SING N N 10 
CPV CG    CD2   SING N N 11 
CPV CG    HG    SING N N 12 
CPV CD1   CE1   SING N N 13 
CPV CD1   HD12  SING N N 14 
CPV CD1   HD13  SING N N 15 
CPV CD2   CE2   SING N N 16 
CPV CD2   HD23  SING N N 17 
CPV CD2   HD22  SING N N 18 
CPV CE1   CZ    SING N N 19 
CPV CE1   HE12  SING N N 20 
CPV CE1   HE13  SING N N 21 
CPV CE2   CZ    SING N N 22 
CPV CE2   HE23  SING N N 23 
CPV CE2   HE22  SING N N 24 
CPV CZ    HZ2   SING N N 25 
CPV CZ    HZ3   SING N N 26 
CPV CH    OH    SING N N 27 
CPV CH    CB1   SING N N 28 
CPV CH    HH    SING N N 29 
CPV OH    HO    SING N N 30 
CPV CB1   "CA'" SING N N 31 
CPV CB1   HB11  SING N N 32 
CPV CB1   HB12  SING N N 33 
CPV "CA'" "CB'" SING N N 34 
CPV "CA'" C     SING N N 35 
CPV "CA'" "HA'" SING N N 36 
CPV "CB'" CG1   SING N N 37 
CPV "CB'" CG2   SING N N 38 
CPV "CB'" "HB'" SING N N 39 
CPV CG1   HG11  SING N N 40 
CPV CG1   HG12  SING N N 41 
CPV CG1   HG13  SING N N 42 
CPV CG2   HG21  SING N N 43 
CPV CG2   HG22  SING N N 44 
CPV CG2   HG23  SING N N 45 
CPV C     O     DOUB N N 46 
CPV C     OXT   SING N N 47 
CPV OXT   HXT   SING N N 48 
# 
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 
CPV SMILES           ACDLabs              10.04 "O=C(O)C(C(C)C)CC(O)C(N)CC1CCCCC1"                                                                                                    
CPV InChI            InChI                1.02b "InChI=1/C15H29NO3/c1-10(2)12(15(18)19)9-14(17)13(16)8-11-6-4-3-5-7-11/h10-14,17H,3-9,16H2,1-2H3,(H,18,19)/t12-,13-,14-/m1/s1/f/h18H" 
CPV InChIKey         InChI                1.02b SRFUYEFGHOTBHV-VDSJBXRYDE                                                                                                             
CPV SMILES_CANONICAL CACTVS               3.341 "CC(C)[C@@H](C[C@@H](O)[C@H](N)CC1CCCCC1)C(O)=O"                                                                                      
CPV SMILES           CACTVS               3.341 "CC(C)[CH](C[CH](O)[CH](N)CC1CCCCC1)C(O)=O"                                                                                           
CPV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](C[C@H](C(CC1CCCCC1)N)O)C(=O)O"                                                                                           
CPV SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)C(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 
CPV "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,4R,5R)-5-amino-6-cyclohexyl-4-hydroxy-2-(1-methylethyl)hexanoic acid" 
CPV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4R)-5-amino-6-cyclohexyl-4-hydroxy-2-propan-2-yl-hexanoic acid"       
# 
