data_CAV
# 
_chem_comp.id                                    CAV 
_chem_comp.name                                  "5-AMINO-6-CYCLOHEXYL-3,4-DIHYDROXY-2-ISOPROPYL-HEXANOIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C15 H29 N O4" 
_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                        287.395 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     CAV 
_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        1HIV 
_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 
CAV N     N    N 0 1 N N N 4.814  0.719  13.173 1.681  -0.631 -0.973 N     CAV 1  
CAV CA    CA   C 0 1 N N S 5.881  -0.001 13.808 0.307  -0.124 -0.853 CA    CAV 2  
CAV CB    CB   C 0 1 N N N 7.140  0.860  13.743 -0.553 -0.714 -1.972 CB    CAV 3  
CAV CG    CG   C 0 1 N N N 7.503  1.324  12.299 0.024  -0.306 -3.328 CG    CAV 4  
CAV CD1   CD1  C 0 1 N N N 8.185  0.142  11.507 -0.836 -0.896 -4.447 CD1   CAV 5  
CAV CD2   CD2  C 0 1 N N N 8.420  2.537  12.325 0.031  1.219  -3.441 CD2   CAV 6  
CAV CE1   CE1  C 0 1 N N N 8.381  0.689  10.066 -0.258 -0.488 -5.804 CE1   CAV 7  
CAV CE2   CE2  C 0 1 N N N 8.907  2.979  10.922 0.609  1.627  -4.798 CE2   CAV 8  
CAV CZ    CZ   C 0 1 N N N 9.409  1.807  10.075 -0.251 1.037  -5.917 CZ    CAV 9  
CAV CH    CH   C 0 1 N N R 5.592  -0.511 15.204 -0.270 -0.532 0.503  CH    CAV 10 
CAV OH    OH   O 0 1 N N N 5.225  0.377  16.238 -0.277 -1.957 0.609  OH    CAV 11 
CAV CB1   CB1  C 0 1 N N R 4.426  -1.543 15.170 0.590  0.057  1.622  CB1   CAV 12 
CAV "CA'" CA*  C 0 1 N N R 4.451  -2.730 16.152 0.013  -0.350 2.979  "CA'" CAV 13 
CAV "CB'" CB*  C 0 1 N N N 3.124  -3.441 16.281 0.955  0.108  4.093  "CB'" CAV 14 
CAV CG1   CG1  C 0 1 N N N 2.553  -3.986 14.933 1.121  1.627  4.028  CG1   CAV 15 
CAV CG2   CG2  C 0 1 N N N 3.204  -4.586 17.345 0.368  -0.282 5.451  CG2   CAV 16 
CAV OB1   OB1  O 0 1 N N N 3.249  -0.875 15.134 1.926  -0.435 1.505  OB1   CAV 17 
CAV C     C    C 0 1 N N N 5.603  -3.655 15.782 -1.336 0.293  3.165  C     CAV 18 
CAV O     O    O 0 1 N N N 5.748  -4.044 14.612 -1.524 1.043  4.094  O     CAV 19 
CAV OXT   OXT  O 0 1 N Y N 6.478  -3.958 16.751 -2.328 0.035  2.299  OXT   CAV 20 
CAV H     1HN  H 0 1 N N N 3.972  0.143  13.216 1.982  -0.431 -1.914 H     CAV 21 
CAV H2    2HN  H 0 1 N Y N 5.044  1.007  12.222 1.627  -1.635 -0.893 H2    CAV 22 
CAV HA    HA   H 0 1 N N N 6.023  -0.949 13.239 0.312  0.962  -0.933 HA    CAV 23 
CAV HB2   1HB  H 0 1 N N N 7.055  1.734  14.429 -0.558 -1.801 -1.891 HB2   CAV 24 
CAV HB3   2HB  H 0 1 N N N 8.001  0.335  14.217 -1.572 -0.338 -1.883 HB3   CAV 25 
CAV HG    HG   H 0 1 N N N 6.560  1.616  11.780 1.043  -0.682 -3.417 HG    CAV 26 
CAV HD12  1HD1 H 0 0 N N N 9.121  -0.237 11.978 -0.841 -1.983 -4.367 HD12  CAV 27 
CAV HD13  2HD1 H 0 0 N N N 7.621  -0.818 11.553 -1.855 -0.520 -4.358 HD13  CAV 28 
CAV HD23  1HD2 H 0 0 N N N 7.933  3.386  12.858 -0.987 1.595  -3.352 HD23  CAV 29 
CAV HD22  2HD2 H 0 0 N N N 9.286  2.361  13.004 0.645  1.639  -2.644 HD22  CAV 30 
CAV HE12  1HE1 H 0 0 N N N 8.645  -0.118 9.343  0.760  -0.864 -5.893 HE12  CAV 31 
CAV HE13  2HE1 H 0 0 N N N 7.417  1.009  9.604  -0.872 -0.908 -6.601 HE13  CAV 32 
CAV HE23  1HE2 H 0 0 N N N 8.114  3.550  10.384 1.628  1.251  -4.887 HE23  CAV 33 
CAV HE22  2HE2 H 0 0 N N N 9.682  3.776  11.000 0.614  2.714  -4.879 HE22  CAV 34 
CAV HZ2   1HZ  H 0 1 N N N 10.410 1.449  10.410 0.160  1.328  -6.884 HZ2   CAV 35 
CAV HZ3   2HZ  H 0 1 N N N 9.685  2.126  9.043  -1.270 1.413  -5.828 HZ3   CAV 36 
CAV HH    HH   H 0 1 N N N 6.608  -0.887 15.466 -1.289 -0.156 0.592  HH    CAV 37 
CAV HO    HO   H 0 1 N N N 5.043  0.057  17.113 0.641  -2.248 0.525  HO    CAV 38 
CAV HB1   HB1  H 0 1 N N N 4.581  -2.117 14.227 0.596  1.144  1.542  HB1   CAV 39 
CAV "HA'" HA*  H 0 1 N N N 4.629  -2.332 17.178 -0.093 -1.435 3.017  "HA'" CAV 40 
CAV "HB'" HB*  H 0 1 N N N 2.403  -2.661 16.623 1.927  -0.369 3.967  "HB'" CAV 41 
CAV HG11  1HG1 H 0 0 N N N 1.573  -4.510 15.028 1.792  1.954  4.821  HG11  CAV 42 
CAV HG12  2HG1 H 0 0 N N N 2.484  -3.166 14.179 1.539  1.906  3.060  HG12  CAV 43 
CAV HG13  3HG1 H 0 0 N N N 3.300  -4.644 14.431 0.149  2.104  4.154  HG13  CAV 44 
CAV HG21  1HG2 H 0 0 N N N 2.224  -5.110 17.440 -0.539 0.292  5.633  HG21  CAV 45 
CAV HG22  2HG2 H 0 0 N N N 4.032  -5.298 17.122 0.131  -1.346 5.451  HG22  CAV 46 
CAV HG23  3HG2 H 0 0 N N N 3.566  -4.208 18.329 1.095  -0.072 6.235  HG23  CAV 47 
CAV HOB1  1HOB H 0 0 N N N 2.537  -1.504 15.113 1.877  -1.398 1.582  HOB1  CAV 48 
CAV HXT   HXT  H 0 1 N Y N 7.196  -4.535 16.520 -3.194 0.449  2.418  HXT   CAV 49 
# 
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 
CAV N     CA    SING N N 1  
CAV N     H     SING N N 2  
CAV N     H2    SING N N 3  
CAV CA    CB    SING N N 4  
CAV CA    CH    SING N N 5  
CAV CA    HA    SING N N 6  
CAV CB    CG    SING N N 7  
CAV CB    HB2   SING N N 8  
CAV CB    HB3   SING N N 9  
CAV CG    CD1   SING N N 10 
CAV CG    CD2   SING N N 11 
CAV CG    HG    SING N N 12 
CAV CD1   CE1   SING N N 13 
CAV CD1   HD12  SING N N 14 
CAV CD1   HD13  SING N N 15 
CAV CD2   CE2   SING N N 16 
CAV CD2   HD23  SING N N 17 
CAV CD2   HD22  SING N N 18 
CAV CE1   CZ    SING N N 19 
CAV CE1   HE12  SING N N 20 
CAV CE1   HE13  SING N N 21 
CAV CE2   CZ    SING N N 22 
CAV CE2   HE23  SING N N 23 
CAV CE2   HE22  SING N N 24 
CAV CZ    HZ2   SING N N 25 
CAV CZ    HZ3   SING N N 26 
CAV CH    OH    SING N N 27 
CAV CH    CB1   SING N N 28 
CAV CH    HH    SING N N 29 
CAV OH    HO    SING N N 30 
CAV CB1   "CA'" SING N N 31 
CAV CB1   OB1   SING N N 32 
CAV CB1   HB1   SING N N 33 
CAV "CA'" "CB'" SING N N 34 
CAV "CA'" C     SING N N 35 
CAV "CA'" "HA'" SING N N 36 
CAV "CB'" CG1   SING N N 37 
CAV "CB'" CG2   SING N N 38 
CAV "CB'" "HB'" SING N N 39 
CAV CG1   HG11  SING N N 40 
CAV CG1   HG12  SING N N 41 
CAV CG1   HG13  SING N N 42 
CAV CG2   HG21  SING N N 43 
CAV CG2   HG22  SING N N 44 
CAV CG2   HG23  SING N N 45 
CAV OB1   HOB1  SING N N 46 
CAV C     O     DOUB N N 47 
CAV C     OXT   SING N N 48 
CAV OXT   HXT   SING N N 49 
# 
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 
CAV SMILES           ACDLabs              10.04 "O=C(O)C(C(C)C)C(O)C(O)C(N)CC1CCCCC1"                                                                                                          
CAV InChI            InChI                1.02b "InChI=1/C15H29NO4/c1-9(2)12(15(19)20)14(18)13(17)11(16)8-10-6-4-3-5-7-10/h9-14,17-18H,3-8,16H2,1-2H3,(H,19,20)/t11-,12+,13+,14+/m0/s1/f/h19H" 
CAV InChIKey         InChI                1.02b VCIPTNRIUQKMFQ-URLIKGFVDU                                                                                                                      
CAV SMILES_CANONICAL CACTVS               3.341 "CC(C)[C@H]([C@@H](O)[C@H](O)[C@@H](N)CC1CCCCC1)C(O)=O"                                                                                        
CAV SMILES           CACTVS               3.341 "CC(C)[CH]([CH](O)[CH](O)[CH](N)CC1CCCCC1)C(O)=O"                                                                                              
CAV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@H]([C@H]([C@@H]([C@H](CC1CCCCC1)N)O)O)C(=O)O"                                                                                         
CAV SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(C(C(CC1CCCCC1)N)O)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 
CAV "SYSTEMATIC NAME" ACDLabs              10.04 "5-amino-6-cyclohexyl-2,5,6-trideoxy-2-(1-methylethyl)-L-idonic acid"          
CAV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-propan-2-yl-hexanoic acid" 
# 
