data_0B2
# 
_chem_comp.id                                    0B2 
_chem_comp.name                                  "(2S,4R)-2-amino-1-cyclohexyl-5-hydroxy-4-methylpentan-3-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H23 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-07-07 
_chem_comp.pdbx_modified_date                    2014-07-21 
_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                        213.317 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0B2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4QLS 
_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 
0B2 N28 N28 N 0 1 N N N 11.611 -136.978 14.117 -0.046 2.374  -0.416 N28 0B2 1  
0B2 C29 C29 C 0 1 N N S 10.926 -136.905 12.819 -0.398 0.948  -0.361 C29 0B2 2  
0B2 C30 C30 C 0 1 N N N 10.874 -135.470 12.318 0.447  0.255  0.709  C30 0B2 3  
0B2 C41 C41 C 0 1 N N N 10.062 -134.507 13.221 1.920  0.288  0.296  C41 0B2 4  
0B2 C42 C42 C 0 1 N N N 9.950  -133.256 12.422 2.781  -0.273 1.430  C42 0B2 5  
0B2 C43 C43 C 0 1 N N N 9.359  -132.181 13.316 4.254  -0.240 1.017  C43 0B2 6  
0B2 C44 C44 C 0 1 N N N 7.935  -132.529 13.681 4.450  -1.089 -0.240 C44 0B2 7  
0B2 C45 C45 C 0 1 N N N 7.869  -133.915 14.337 3.590  -0.527 -1.374 C45 0B2 8  
0B2 C46 C46 C 0 1 N N N 8.636  -134.985 13.527 2.117  -0.561 -0.961 C46 0B2 9  
0B2 C31 C31 C 0 1 N N N 11.700 -137.696 11.730 -1.858 0.804  -0.019 C31 0B2 10 
0B2 O32 O32 O 0 1 N N N 13.090 -137.326 11.802 -2.471 1.746  0.422  O32 0B2 11 
0B2 C37 C37 C 0 1 N N R 11.563 -139.293 11.748 -2.554 -0.516 -0.229 C37 0B2 12 
0B2 C38 C38 C 0 1 N N N 10.134 -139.705 12.199 -3.035 -0.615 -1.678 C38 0B2 13 
0B2 C39 C39 C 0 1 N N N 12.473 -139.788 12.896 -3.755 -0.615 0.714  C39 0B2 14 
0B2 O40 O40 O 0 1 N N N 13.533 -140.530 12.277 -4.346 -1.911 0.600  O40 0B2 15 
0B2 H28 H28 H 0 1 N N N 11.092 -136.461 14.798 -0.123 2.800  0.495  H28 0B2 16 
0B2 H29 H29 H 0 1 N N N 9.905  -137.306 12.901 -0.205 0.489  -1.331 H29 0B2 17 
0B2 H30 H30 H 0 1 N N N 11.905 -135.091 12.250 0.325  0.773  1.660  H30 0B2 18 
0B2 H31 H31 H 0 1 N N N 10.417 -135.471 11.317 0.123  -0.780 0.814  H31 0B2 19 
0B2 H32 H32 H 0 1 N N N 10.608 -134.323 14.158 2.217  1.317  0.090  H32 0B2 20 
0B2 H33 H33 H 0 1 N N N 10.946 -132.945 12.073 2.641  0.332  2.326  H33 0B2 21 
0B2 H34 H34 H 0 1 N N N 9.293  -133.424 11.556 2.484  -1.302 1.636  H34 0B2 22 
0B2 H35 H35 H 0 1 N N N 9.960  -132.101 14.234 4.550  0.789  0.811  H35 0B2 23 
0B2 H36 H36 H 0 1 N N N 9.373  -131.218 12.784 4.866  -0.640 1.825  H36 0B2 24 
0B2 H37 H37 H 0 1 N N N 7.548  -131.777 14.385 5.499  -1.065 -0.534 H37 0B2 25 
0B2 H38 H38 H 0 1 N N N 7.318  -132.530 12.770 4.154  -2.117 -0.034 H38 0B2 26 
0B2 H39 H39 H 0 1 N N N 6.815  -134.219 14.416 3.886  0.501  -1.580 H39 0B2 27 
0B2 H40 H40 H 0 1 N N N 8.308  -133.851 15.343 3.730  -1.132 -2.270 H40 0B2 28 
0B2 H41 H41 H 0 1 N N N 8.106  -135.172 12.581 1.821  -1.589 -0.756 H41 0B2 29 
0B2 H42 H42 H 0 1 N N N 8.684  -135.916 14.111 1.504  -0.161 -1.769 H42 0B2 30 
0B2 H45 H45 H 0 1 N N N 11.837 -139.733 10.778 -1.860 -1.330 -0.020 H45 0B2 31 
0B2 H46 H46 H 0 1 N N N 10.053 -140.802 12.207 -3.538 -1.570 -1.829 H46 0B2 32 
0B2 H47 H47 H 0 1 N N N 9.942  -139.316 13.210 -3.729 0.199  -1.887 H47 0B2 33 
0B2 H48 H48 H 0 1 N N N 9.394  -139.288 11.499 -2.179 -0.545 -2.350 H48 0B2 34 
0B2 H49 H49 H 0 1 N N N 12.882 -138.933 13.454 -3.425 -0.456 1.741  H49 0B2 35 
0B2 H50 H50 H 0 1 N N N 11.905 -140.435 13.581 -4.490 0.144  0.447  H50 0B2 36 
0B2 H51 H51 H 0 1 N N N 14.123 -140.857 12.945 -5.114 -2.045 1.171  H51 0B2 37 
0B2 H2  H2  H 0 1 N Y N 11.679 -137.933 14.405 0.878  2.504  -0.799 H2  0B2 38 
# 
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 
0B2 C31 C37 SING N N 1  
0B2 C31 O32 DOUB N N 2  
0B2 C31 C29 SING N N 3  
0B2 C37 C38 SING N N 4  
0B2 C37 C39 SING N N 5  
0B2 O40 C39 SING N N 6  
0B2 C30 C29 SING N N 7  
0B2 C30 C41 SING N N 8  
0B2 C42 C41 SING N N 9  
0B2 C42 C43 SING N N 10 
0B2 C29 N28 SING N N 11 
0B2 C41 C46 SING N N 12 
0B2 C43 C44 SING N N 13 
0B2 C46 C45 SING N N 14 
0B2 C44 C45 SING N N 15 
0B2 N28 H28 SING N N 16 
0B2 C29 H29 SING N N 17 
0B2 C30 H30 SING N N 18 
0B2 C30 H31 SING N N 19 
0B2 C41 H32 SING N N 20 
0B2 C42 H33 SING N N 21 
0B2 C42 H34 SING N N 22 
0B2 C43 H35 SING N N 23 
0B2 C43 H36 SING N N 24 
0B2 C44 H37 SING N N 25 
0B2 C44 H38 SING N N 26 
0B2 C45 H39 SING N N 27 
0B2 C45 H40 SING N N 28 
0B2 C46 H41 SING N N 29 
0B2 C46 H42 SING N N 30 
0B2 C37 H45 SING N N 31 
0B2 C38 H46 SING N N 32 
0B2 C38 H47 SING N N 33 
0B2 C38 H48 SING N N 34 
0B2 C39 H49 SING N N 35 
0B2 C39 H50 SING N N 36 
0B2 O40 H51 SING N N 37 
0B2 N28 H2  SING N N 38 
# 
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 
0B2 SMILES           ACDLabs              12.01 "O=C(C(N)CC1CCCCC1)C(C)CO"                                                                        
0B2 InChI            InChI                1.03  "InChI=1S/C12H23NO2/c1-9(8-14)12(15)11(13)7-10-5-3-2-4-6-10/h9-11,14H,2-8,13H2,1H3/t9-,11+/m1/s1" 
0B2 InChIKey         InChI                1.03  OEWIJBYSGPNZTD-KOLCDFICSA-N                                                                       
0B2 SMILES_CANONICAL CACTVS               3.370 "C[C@H](CO)C(=O)[C@@H](N)CC1CCCCC1"                                                               
0B2 SMILES           CACTVS               3.370 "C[CH](CO)C(=O)[CH](N)CC1CCCCC1"                                                                  
0B2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](CO)C(=O)[C@H](CC1CCCCC1)N"                                                                
0B2 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(CO)C(=O)C(CC1CCCCC1)N"                                                                        
# 
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 
0B2 "SYSTEMATIC NAME" ACDLabs              12.01 "(2S,4R)-2-amino-1-cyclohexyl-5-hydroxy-4-methylpentan-3-one"    
0B2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,4R)-2-azanyl-1-cyclohexyl-4-methyl-5-oxidanyl-pentan-3-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0B2 "Create component"   2014-07-07 PDBJ 
0B2 "Other modification" 2014-07-21 PDBJ 
# 
