data_CAH
# 
_chem_comp.id                                    CAH 
_chem_comp.name                                  5-EXO-HYDROXYCAMPHOR 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 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                         ? 
_chem_comp.formula_weight                        168.233 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CAH 
_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        1NOO 
_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 
CAH C1   C1   C 0 1 N N R 46.787 44.785 14.649 -0.243 0.689  -0.577 C1   CAH 1  
CAH C2   C2   C 0 1 N N N 45.292 44.759 14.399 0.707  -0.101 -1.491 C2   CAH 2  
CAH O2   O2   O 0 1 N N N 44.459 44.830 15.298 1.019  0.165  -2.627 O2   CAH 3  
CAH C3   C3   C 0 1 N N N 44.941 44.557 12.960 1.169  -1.289 -0.662 C3   CAH 4  
CAH C4   C4   C 0 1 N N R 46.383 44.582 12.412 0.444  -1.126 0.709  C4   CAH 5  
CAH C5   C5   C 0 1 N N R 46.876 46.043 12.645 1.130  0.099  1.386  C5   CAH 6  
CAH O5   O5   O 0 1 N N N 47.993 46.305 11.790 0.688  0.270  2.734  O5   CAH 7  
CAH C6   C6   C 0 1 N N N 47.313 46.140 14.135 0.685  1.310  0.509  C6   CAH 8  
CAH C7   C7   C 0 1 N N N 47.157 43.831 13.500 -0.904 -0.478 0.236  C7   CAH 9  
CAH C8   C8   C 0 1 N N N 46.596 42.417 13.692 -1.711 -1.419 -0.660 C8   CAH 10 
CAH C9   C9   C 0 1 N N N 48.676 43.854 13.235 -1.737 0.039  1.410  C9   CAH 11 
CAH C10  C10  C 0 1 N N N 47.152 44.276 16.047 -1.202 1.649  -1.284 C10  CAH 12 
CAH H31  1H3  H 0 1 N N N 44.317 43.667 12.709 2.250  -1.259 -0.525 H31  CAH 13 
CAH H32  2H3  H 0 1 N N N 44.214 45.272 12.509 0.872  -2.223 -1.139 H32  CAH 14 
CAH H4   H4   H 0 1 N N N 46.480 44.211 11.365 0.362  -2.026 1.318  H4   CAH 15 
CAH H5   H5   H 0 1 N N N 46.075 46.785 12.418 2.214  -0.015 1.354  H5   CAH 16 
CAH HO5  HO5  H 0 1 N N N 48.293 47.195 11.931 1.109  1.075  3.067  HO5  CAH 17 
CAH H61  1H6  H 0 1 N N N 46.962 47.041 14.688 1.547  1.789  0.045  H61  CAH 18 
CAH H62  2H6  H 0 1 N N N 48.394 46.343 14.314 0.132  2.025  1.118  H62  CAH 19 
CAH H81  1H8  H 0 1 N N N 46.864 41.725 12.859 -2.060 -2.269 -0.073 H81  CAH 20 
CAH H82  2H8  H 0 1 N N N 46.907 41.995 14.675 -2.568 -0.884 -1.070 H82  CAH 21 
CAH H83  3H8  H 0 1 N N N 45.492 42.444 13.847 -1.081 -1.774 -1.475 H83  CAH 22 
CAH H91  1H9  H 0 1 N N N 48.944 43.162 12.402 -2.086 -0.803 2.007  H91  CAH 23 
CAH H92  2H9  H 0 1 N N N 49.046 44.888 13.046 -1.124 0.694  2.030  H92  CAH 24 
CAH H93  3H9  H 0 1 N N N 49.259 43.632 14.159 -2.594 0.595  1.031  H93  CAH 25 
CAH H101 1H10 H 0 0 N N N 48.251 44.295 16.230 -0.629 2.401  -1.826 H101 CAH 26 
CAH H102 2H10 H 0 0 N N N 46.602 44.839 16.836 -1.824 1.092  -1.984 H102 CAH 27 
CAH H103 3H10 H 0 0 N N N 46.731 43.259 16.227 -1.836 2.138  -0.544 H103 CAH 28 
# 
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 
CAH C1  C2   SING N N 1  
CAH C1  C6   SING N N 2  
CAH C1  C7   SING N N 3  
CAH C1  C10  SING N N 4  
CAH C2  O2   DOUB N N 5  
CAH C2  C3   SING N N 6  
CAH C3  C4   SING N N 7  
CAH C3  H31  SING N N 8  
CAH C3  H32  SING N N 9  
CAH C4  C5   SING N N 10 
CAH C4  C7   SING N N 11 
CAH C4  H4   SING N N 12 
CAH C5  O5   SING N N 13 
CAH C5  C6   SING N N 14 
CAH C5  H5   SING N N 15 
CAH O5  HO5  SING N N 16 
CAH C6  H61  SING N N 17 
CAH C6  H62  SING N N 18 
CAH C7  C8   SING N N 19 
CAH C7  C9   SING N N 20 
CAH C8  H81  SING N N 21 
CAH C8  H82  SING N N 22 
CAH C8  H83  SING N N 23 
CAH C9  H91  SING N N 24 
CAH C9  H92  SING N N 25 
CAH C9  H93  SING N N 26 
CAH C10 H101 SING N N 27 
CAH C10 H102 SING N N 28 
CAH C10 H103 SING N N 29 
# 
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 
CAH SMILES           ACDLabs              10.04 O=C1CC2C(C)(C1(CC2O)C)C                                                                
CAH InChI            InChI                1.02b InChI=1/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10-/m0/s1 
CAH InChIKey         InChI                1.02b DJQYBVLXBVJHMU-PJKMHFRUBP                                                              
CAH SMILES_CANONICAL CACTVS               3.341 CC1(C)[C@H]2CC(=O)[C@]1(C)C[C@H]2O                                                     
CAH SMILES           CACTVS               3.341 CC1(C)[CH]2CC(=O)[C]1(C)C[CH]2O                                                        
CAH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1([C@H]2CC(=O)[C@@]1(C[C@H]2O)C)C                                                    
CAH SMILES           "OpenEye OEToolkits" 1.5.0 CC1(C2CC(=O)C1(CC2O)C)C                                                                
# 
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 
CAH "SYSTEMATIC NAME" ACDLabs              10.04 (1R,4R,5R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one  
CAH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,3R,4R)-3-hydroxy-1,7,7-trimethyl-bicyclo[2.2.1]heptan-6-one 
# 
