data_XAO
# 
_chem_comp.id                                    XAO 
_chem_comp.name                                  CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H29 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                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         GCL 
_chem_comp.formula_weight                        243.386 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XAO 
_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        1PSA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
XAO C1     C1     C 0 1 N N S 26.287 39.669 1.677  -0.060 -0.064 -0.271 C1     XAO 1  
XAO N      N      N 0 1 N N N 27.339 39.833 0.682  -0.003 -1.531 -0.220 N      XAO 2  
XAO C2     C2     C 0 1 N N R 26.002 40.886 2.578  -0.652 0.469  1.034  C2     XAO 3  
XAO O2     O2     O 0 1 N N N 27.251 41.247 3.147  -1.971 -0.052 1.207  O2     XAO 4  
XAO C3     C3     C 0 1 N N S 25.516 42.126 1.770  0.226  0.032  2.208  C3     XAO 5  
XAO O3     O3     O 0 1 N N N 24.301 41.738 1.134  1.545  0.554  2.035  O3     XAO 6  
XAO C4     C4     C 0 1 N N N 25.421 43.485 2.498  -0.366 0.566  3.514  C4     XAO 7  
XAO C5     C5     C 0 1 N N N 24.923 44.720 1.741  0.512  0.129  4.688  C5     XAO 8  
XAO C6     C6     C 0 1 N N N 25.636 44.868 0.440  -0.079 0.663  5.994  C6     XAO 9  
XAO C7     C7     C 0 1 N N N 25.252 45.960 2.502  0.571  -1.398 4.741  C7     XAO 10 
XAO "C7'"  "C7'"  C 0 1 N N N 26.639 38.464 2.513  -0.938 0.372  -1.445 "C7'"  XAO 11 
XAO "C1'"  "C1'"  C 0 1 N N N 26.710 37.116 1.842  -0.346 -0.161 -2.751 "C1'"  XAO 12 
XAO "C2'"  "C2'"  C 0 1 N N N 25.433 36.784 1.114  -1.225 0.275  -3.925 "C2'"  XAO 13 
XAO "C6'"  "C6'"  C 0 1 N N N 26.927 36.073 2.906  1.066  0.397  -2.936 "C6'"  XAO 14 
XAO "C3'"  "C3'"  C 0 1 N N N 25.708 35.576 0.307  -0.632 -0.257 -5.231 "C3'"  XAO 15 
XAO "C5'"  "C5'"  C 0 1 N N N 27.218 34.761 2.224  1.658  -0.135 -4.242 "C5'"  XAO 16 
XAO "C4'"  "C4'"  C 0 1 N N N 26.054 34.460 1.282  0.779  0.300  -5.416 "C4'"  XAO 17 
XAO H1     H1     H 0 1 N N N 25.334 39.541 1.112  0.946  0.333  -0.403 H1     XAO 18 
XAO HN1    1HN    H 0 1 N N N 27.527 39.027 0.085  -0.951 -1.853 -0.098 HN1    XAO 19 
XAO HN2    2HN    H 0 1 N N N 28.200 40.132 1.138  0.293  -1.841 -1.133 HN2    XAO 20 
XAO H2     H2     H 0 1 N N N 25.211 40.612 3.315  -0.694 1.557  0.996  H2     XAO 21 
XAO HO2    HO2    H 0 1 N N N 27.075 41.997 3.702  -1.889 -1.015 1.235  HO2    XAO 22 
XAO H3     H3     H 0 1 N N N 26.322 42.378 1.042  0.268  -1.055 2.246  H3     XAO 23 
XAO HO3    HO3    H 0 1 N N N 24.004 42.494 0.641  1.463  1.517  2.007  HO3    XAO 24 
XAO H41    1H4    H 0 1 N N N 24.796 43.354 3.412  -1.372 0.168  3.646  H41    XAO 25 
XAO H42    2H4    H 0 1 N N N 26.416 43.719 2.941  -0.408 1.654  3.476  H42    XAO 26 
XAO H5     H5     H 0 1 N N N 23.825 44.586 1.599  1.518  0.527  4.557  H5     XAO 27 
XAO H61    1H6    H 0 1 N N N 25.273 45.767 -0.111 0.546  0.352  6.831  H61    XAO 28 
XAO H62    2H6    H 0 1 N N N 26.742 44.886 0.576  -0.121 1.751  5.957  H62    XAO 29 
XAO H63    3H6    H 0 1 N N N 25.557 43.944 -0.180 -1.086 0.265  6.126  H63    XAO 30 
XAO H71    1H7    H 0 1 N N N 24.889 46.859 1.951  -0.435 -1.796 4.873  H71    XAO 31 
XAO H72    2H7    H 0 1 N N N 24.859 45.924 3.544  0.993  -1.777 3.811  H72    XAO 32 
XAO H73    3H7    H 0 1 N N N 26.339 46.027 2.738  1.197  -1.708 5.578  H73    XAO 33 
XAO "H7'1" "1H7'" H 0 0 N N N 27.603 38.657 3.038  -1.944 -0.025 -1.314 "H7'1" XAO 34 
XAO "H7'2" "2H7'" H 0 0 N N N 25.933 38.402 3.374  -0.980 1.460  -1.483 "H7'2" XAO 35 
XAO "H1'"  "H1'"  H 0 1 N N N 27.542 37.136 1.100  -0.304 -1.249 -2.714 "H1'"  XAO 36 
XAO "H2'1" "1H2'" H 0 0 N N N 24.555 36.670 1.792  -2.231 -0.122 -3.794 "H2'1" XAO 37 
XAO "H2'2" "2H2'" H 0 0 N N N 25.034 37.634 0.512  -1.266 1.363  -3.963 "H2'2" XAO 38 
XAO "H6'1" "1H6'" H 0 0 N N N 27.717 36.362 3.637  1.024  1.486  -2.974 "H6'1" XAO 39 
XAO "H6'2" "2H6'" H 0 0 N N N 26.075 36.005 3.623  1.692  0.086  -2.100 "H6'2" XAO 40 
XAO "H3'1" "1H3'" H 0 0 N N N 24.874 35.311 -0.384 -0.590 -1.346 -5.194 "H3'1" XAO 41 
XAO "H3'2" "2H3'" H 0 0 N N N 26.490 35.737 -0.470 -1.258 0.052  -6.068 "H3'2" XAO 42 
XAO "H5'1" "1H5'" H 0 0 N N N 28.206 34.750 1.708  1.700  -1.224 -4.204 "H5'1" XAO 43 
XAO "H5'2" "2H5'" H 0 0 N N N 27.418 33.933 2.943  2.664  0.262  -4.374 "H5'2" XAO 44 
XAO "H4'1" "1H4'" H 0 0 N N N 25.151 34.167 1.867  1.201  -0.079 -6.347 "H4'1" XAO 45 
XAO "H4'2" "2H4'" H 0 0 N N N 26.243 33.510 0.728  0.737  1.389  -5.454 "H4'2" XAO 46 
# 
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 
XAO C1    N      SING N N 1  
XAO C1    C2     SING N N 2  
XAO C1    "C7'"  SING N N 3  
XAO C1    H1     SING N N 4  
XAO N     HN1    SING N N 5  
XAO N     HN2    SING N N 6  
XAO C2    O2     SING N N 7  
XAO C2    C3     SING N N 8  
XAO C2    H2     SING N N 9  
XAO O2    HO2    SING N N 10 
XAO C3    O3     SING N N 11 
XAO C3    C4     SING N N 12 
XAO C3    H3     SING N N 13 
XAO O3    HO3    SING N N 14 
XAO C4    C5     SING N N 15 
XAO C4    H41    SING N N 16 
XAO C4    H42    SING N N 17 
XAO C5    C6     SING N N 18 
XAO C5    C7     SING N N 19 
XAO C5    H5     SING N N 20 
XAO C6    H61    SING N N 21 
XAO C6    H62    SING N N 22 
XAO C6    H63    SING N N 23 
XAO C7    H71    SING N N 24 
XAO C7    H72    SING N N 25 
XAO C7    H73    SING N N 26 
XAO "C7'" "C1'"  SING N N 27 
XAO "C7'" "H7'1" SING N N 28 
XAO "C7'" "H7'2" SING N N 29 
XAO "C1'" "C2'"  SING N N 30 
XAO "C1'" "C6'"  SING N N 31 
XAO "C1'" "H1'"  SING N N 32 
XAO "C2'" "C3'"  SING N N 33 
XAO "C2'" "H2'1" SING N N 34 
XAO "C2'" "H2'2" SING N N 35 
XAO "C6'" "C5'"  SING N N 36 
XAO "C6'" "H6'1" SING N N 37 
XAO "C6'" "H6'2" SING N N 38 
XAO "C3'" "C4'"  SING N N 39 
XAO "C3'" "H3'1" SING N N 40 
XAO "C3'" "H3'2" SING N N 41 
XAO "C5'" "C4'"  SING N N 42 
XAO "C5'" "H5'1" SING N N 43 
XAO "C5'" "H5'2" SING N N 44 
XAO "C4'" "H4'1" SING N N 45 
XAO "C4'" "H4'2" SING N N 46 
# 
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 
XAO SMILES           ACDLabs              10.04 OC(CC(C)C)C(O)C(N)CC1CCCCC1                                                                                     
XAO InChI            InChI                1.02b InChI=1/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3/t12-,13-,14+/m0/s1 
XAO InChIKey         InChI                1.02b KGYZGGUJJIVOQX-MELADBBJBU                                                                                       
XAO SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1                                                                        
XAO SMILES           CACTVS               3.341 CC(C)C[CH](O)[CH](O)[CH](N)CC1CCCCC1                                                                            
XAO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H]([C@@H]([C@H](CC1CCCCC1)N)O)O                                                                       
XAO SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(C(CC1CCCCC1)N)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 
XAO "SYSTEMATIC NAME" ACDLabs              10.04 (2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol  
XAO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,4S)-2-amino-1-cyclohexyl-6-methyl-heptane-3,4-diol 
# 
