data_CAX
# 
_chem_comp.id                                    CAX 
_chem_comp.name                                  (2S,4S)-4-(2,2-DIHYDROXYETHYL)-2,3,3-TRIMETHYLCYCLOPENTANONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H18 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2S,4S)-ALPHA-CAMPHOLINIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-04-22 
_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                        186.248 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CAX 
_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        1SZO 
_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 
CAX O3  O3  O 0 1 N N N 17.384 -18.187 42.993 0.003  0.528  -3.892 O3  CAX 1  
CAX C10 C10 C 0 1 N N N 18.067 -17.722 42.052 -0.454 0.015  -2.639 C10 CAX 2  
CAX O2  O2  O 0 1 N N N 18.767 -16.705 42.153 -0.630 -1.398 -2.740 O2  CAX 3  
CAX C9  C9  C 0 1 N N N 18.101 -18.415 40.699 0.578  0.325  -1.553 C9  CAX 4  
CAX C1  C1  C 0 1 N N S 19.007 -19.664 40.643 0.088  -0.224 -0.212 C1  CAX 5  
CAX C2  C2  C 0 1 N N N 20.465 -19.562 41.159 1.041  0.189  0.938  C2  CAX 6  
CAX C8  C8  C 0 1 N N N 21.203 -18.276 40.760 1.575  1.605  0.712  C8  CAX 7  
CAX C7  C7  C 0 1 N N N 21.248 -20.729 40.530 2.194  -0.807 1.066  C7  CAX 8  
CAX C3  C3  C 0 1 N N S 20.337 -19.756 42.684 0.142  0.142  2.191  C3  CAX 9  
CAX C6  C6  C 0 1 N N N 21.522 -20.264 43.486 0.310  -1.199 2.906  C6  CAX 10 
CAX C4  C4  C 0 1 N N N 19.000 -20.485 42.889 -1.286 0.299  1.714  C4  CAX 11 
CAX O1  O1  O 0 1 N N N 18.878 -21.551 43.796 -2.275 0.306  2.406  O1  CAX 12 
CAX C5  C5  C 0 1 N N N 18.385 -20.748 41.518 -1.244 0.446  0.203  C5  CAX 13 
CAX HO3 HO3 H 0 1 N N N 16.847 -18.966 42.915 -0.674 0.313  -4.547 HO3 CAX 14 
CAX H10 H10 H 0 1 N N N 17.406 -17.626 42.945 -1.404 0.482  -2.380 H10 CAX 15 
CAX HO2 HO2 H 0 1 N N N 19.285 -16.352 41.439 0.231  -1.772 -2.969 HO2 CAX 16 
CAX H91 1H9 H 0 1 N N N 17.067 -18.669 40.366 0.712  1.404  -1.477 H91 CAX 17 
CAX H92 2H9 H 0 1 N N N 18.386 -17.692 39.899 1.528  -0.142 -1.812 H92 CAX 18 
CAX H1  H1  H 0 1 N N N 19.069 -19.855 39.546 -0.020 -1.308 -0.255 H1  CAX 19 
CAX H81 1H8 H 0 1 N N N 22.251 -18.202 41.131 2.241  1.877  1.530  H81 CAX 20 
CAX H82 2H8 H 0 1 N N N 21.175 -18.143 39.653 2.122  1.640  -0.229 H82 CAX 21 
CAX H83 3H8 H 0 1 N N N 20.618 -17.381 41.077 0.741  2.306  0.674  H83 CAX 22 
CAX H71 1H7 H 0 1 N N N 22.296 -20.655 40.901 2.852  -0.500 1.879  H71 CAX 23 
CAX H72 2H7 H 0 1 N N N 20.783 -21.723 40.724 1.795  -1.799 1.277  H72 CAX 24 
CAX H73 3H7 H 0 1 N N N 21.177 -20.754 39.417 2.757  -0.833 0.134  H73 CAX 25 
CAX H3  H3  H 0 1 N N N 20.346 -18.750 43.165 0.400  0.958  2.866  H3  CAX 26 
CAX H61 1H6 H 0 1 N N N 21.429 -20.404 44.588 -0.335 -1.227 3.783  H61 CAX 27 
CAX H62 2H6 H 0 1 N N N 21.867 -21.224 43.036 0.037  -2.008 2.228  H62 CAX 28 
CAX H63 3H6 H 0 1 N N N 22.394 -19.598 43.287 1.348  -1.319 3.215  H63 CAX 29 
CAX H51 1H5 H 0 1 N N N 17.270 -20.770 41.506 -2.089 -0.070 -0.252 H51 CAX 30 
CAX H52 2H5 H 0 1 N N N 18.524 -21.787 41.138 -1.244 1.499  -0.076 H52 CAX 31 
# 
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 
CAX O3  C10 SING N N 1  
CAX O3  HO3 SING N N 2  
CAX C10 O2  SING N N 3  
CAX C10 C9  SING N N 4  
CAX C10 H10 SING N N 5  
CAX O2  HO2 SING N N 6  
CAX C9  C1  SING N N 7  
CAX C9  H91 SING N N 8  
CAX C9  H92 SING N N 9  
CAX C1  C2  SING N N 10 
CAX C1  C5  SING N N 11 
CAX C1  H1  SING N N 12 
CAX C2  C8  SING N N 13 
CAX C2  C7  SING N N 14 
CAX C2  C3  SING N N 15 
CAX C8  H81 SING N N 16 
CAX C8  H82 SING N N 17 
CAX C8  H83 SING N N 18 
CAX C7  H71 SING N N 19 
CAX C7  H72 SING N N 20 
CAX C7  H73 SING N N 21 
CAX C3  C6  SING N N 22 
CAX C3  C4  SING N N 23 
CAX C3  H3  SING N N 24 
CAX C6  H61 SING N N 25 
CAX C6  H62 SING N N 26 
CAX C6  H63 SING N N 27 
CAX C4  O1  DOUB N N 28 
CAX C4  C5  SING N N 29 
CAX C5  H51 SING N N 30 
CAX C5  H52 SING N N 31 
# 
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 
CAX SMILES           ACDLabs              10.04 O=C1C(C)C(C)(C)C(CC(O)O)C1                                                               
CAX InChI            InChI                1.02b InChI=1/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7,9,12-13H,4-5H2,1-3H3/t6-,7+/m1/s1 
CAX InChIKey         InChI                1.02b KAXFPJKKGITBPU-RQJHMYQMBA                                                                
CAX SMILES_CANONICAL CACTVS               3.341 C[C@@H]1C(=O)C[C@@H](CC(O)O)C1(C)C                                                       
CAX SMILES           CACTVS               3.341 C[CH]1C(=O)C[CH](CC(O)O)C1(C)C                                                           
CAX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1C(=O)C[C@H](C1(C)C)CC(O)O                                                        
CAX SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(=O)CC(C1(C)C)CC(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 
CAX "SYSTEMATIC NAME" ACDLabs              10.04 (2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentanone     
CAX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethyl-cyclopentan-1-one 
# 
