data_CHA
# 
_chem_comp.id                                    CHA 
_chem_comp.name                                  1-HYDROXY-2-AMINO-3-CYCLOHEXYLPROPANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H19 N O" 
_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                        157.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CHA 
_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        1HRN 
_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 
CHA C1     C1     C 0 1 N N N 52.031 94.053 70.508 0.440  -0.535 3.087  C1     CHA 1  
CHA C2     C2     C 0 1 N N S 52.980 93.352 69.502 -0.099 -0.021 1.750  C2     CHA 2  
CHA C3     C3     C 0 1 N N N 52.124 92.922 68.265 0.905  -0.333 0.640  C3     CHA 3  
CHA "C1'"  "C1'"  C 0 1 N N N 52.972 92.137 67.229 0.365  0.180  -0.695 "C1'"  CHA 4  
CHA "C2'"  "C2'"  C 0 1 N N N 52.050 91.372 66.227 1.370  -0.131 -1.806 "C2'"  CHA 5  
CHA "C3'"  "C3'"  C 0 1 N N N 52.947 90.571 65.211 0.829  0.382  -3.142 "C3'"  CHA 6  
CHA "C4'"  "C4'"  C 0 1 N N N 53.880 91.566 64.418 -0.501 -0.304 -3.451 "C4'"  CHA 7  
CHA "C5'"  "C5'"  C 0 1 N N N 54.814 92.370 65.410 -1.506 0.007  -2.341 "C5'"  CHA 8  
CHA "C6'"  "C6'"  C 0 1 N N N 53.907 93.142 66.449 -0.966 -0.506 -1.005 "C6'"  CHA 9  
CHA N2     N2     N 0 1 N N N 53.495 92.165 70.196 -0.305 1.431  1.831  N2     CHA 10 
CHA O1     O1     O 0 1 N N N 51.160 93.061 71.104 -0.498 -0.243 4.124  O1     CHA 11 
CHA H11    1H1    H 0 1 N N N 52.585 94.645 71.272 0.593  -1.612 3.027  H11    CHA 12 
CHA H12    2H1    H 0 1 N N N 51.463 94.891 70.042 1.389  -0.045 3.307  H12    CHA 13 
CHA H2     H2     H 0 1 N N N 53.816 94.005 69.159 -1.048 -0.510 1.530  H2     CHA 14 
CHA H31    1H3    H 0 1 N N N 51.222 92.344 68.574 1.854  0.156  0.861  H31    CHA 15 
CHA H32    2H3    H 0 1 N N N 51.616 93.797 67.796 1.057  -1.410 0.580  H32    CHA 16 
CHA "H1'"  "H1'"  H 0 1 N N N 53.597 91.387 67.766 0.212  1.258  -0.635 "H1'"  CHA 17 
CHA "H2'1" "1H2'" H 0 0 N N N 51.310 90.718 66.745 2.318  0.358  -1.585 "H2'1" CHA 18 
CHA "H2'2" "2H2'" H 0 0 N N N 51.328 92.049 65.713 1.522  -1.208 -1.866 "H2'2" CHA 19 
CHA "H3'1" "1H3'" H 0 0 N N N 53.528 89.762 65.712 0.677  1.460  -3.082 "H3'1" CHA 20 
CHA "H3'2" "2H3'" H 0 0 N N N 52.338 89.933 64.527 1.546  0.160  -3.933 "H3'2" CHA 21 
CHA "H4'1" "1H4'" H 0 0 N N N 54.469 91.040 63.630 -0.886 0.061  -4.403 "H4'1" CHA 22 
CHA "H4'2" "2H4'" H 0 0 N N N 53.292 92.248 63.760 -0.349 -1.382 -3.511 "H4'2" CHA 23 
CHA "H5'1" "1H5'" H 0 0 N N N 55.570 91.717 65.906 -1.659 1.084  -2.281 "H5'1" CHA 24 
CHA "H5'2" "2H5'" H 0 0 N N N 55.520 93.046 64.875 -2.455 -0.482 -2.562 "H5'2" CHA 25 
CHA "H6'1" "1H6'" H 0 0 N N N 53.322 93.956 65.961 -0.814 -1.584 -1.065 "H6'1" CHA 26 
CHA "H6'2" "2H6'" H 0 0 N N N 54.515 93.765 67.145 -1.682 -0.284 -0.214 "H6'2" CHA 27 
CHA HN21   1HN2   H 0 0 N N N 54.119 91.703 69.534 0.594  1.840  2.036  HN21   CHA 28 
CHA HN22   2HN2   H 0 0 N N N 52.762 91.554 70.558 -0.560 1.739  0.905  HN22   CHA 29 
CHA HO1    HO1    H 0 1 N N N 50.578 93.490 71.720 -0.120 -0.583 4.946  HO1    CHA 30 
# 
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 
CHA C1    C2     SING N N 1  
CHA C1    O1     SING N N 2  
CHA C1    H11    SING N N 3  
CHA C1    H12    SING N N 4  
CHA C2    C3     SING N N 5  
CHA C2    N2     SING N N 6  
CHA C2    H2     SING N N 7  
CHA C3    "C1'"  SING N N 8  
CHA C3    H31    SING N N 9  
CHA C3    H32    SING N N 10 
CHA "C1'" "C2'"  SING N N 11 
CHA "C1'" "C6'"  SING N N 12 
CHA "C1'" "H1'"  SING N N 13 
CHA "C2'" "C3'"  SING N N 14 
CHA "C2'" "H2'1" SING N N 15 
CHA "C2'" "H2'2" SING N N 16 
CHA "C3'" "C4'"  SING N N 17 
CHA "C3'" "H3'1" SING N N 18 
CHA "C3'" "H3'2" SING N N 19 
CHA "C4'" "C5'"  SING N N 20 
CHA "C4'" "H4'1" SING N N 21 
CHA "C4'" "H4'2" SING N N 22 
CHA "C5'" "C6'"  SING N N 23 
CHA "C5'" "H5'1" SING N N 24 
CHA "C5'" "H5'2" SING N N 25 
CHA "C6'" "H6'1" SING N N 26 
CHA "C6'" "H6'2" SING N N 27 
CHA N2    HN21   SING N N 28 
CHA N2    HN22   SING N N 29 
CHA O1    HO1    SING N N 30 
# 
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 
CHA SMILES           ACDLabs              10.04 OCC(N)CC1CCCCC1                                                        
CHA InChI            InChI                1.02b InChI=1/C9H19NO/c10-9(7-11)6-8-4-2-1-3-5-8/h8-9,11H,1-7,10H2/t9-/m0/s1 
CHA InChIKey         InChI                1.02b QWDRYURVUDZKSG-VIFPVBQEBD                                              
CHA SMILES_CANONICAL CACTVS               3.341 N[C@H](CO)CC1CCCCC1                                                    
CHA SMILES           CACTVS               3.341 N[CH](CO)CC1CCCCC1                                                     
CHA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)C[C@@H](CO)N                                                 
CHA SMILES           "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)CC(CO)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 
CHA "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-2-amino-3-cyclohexylpropan-1-ol  
CHA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-amino-3-cyclohexyl-propan-1-ol 
# 
