data_GE2
# 
_chem_comp.id                                    GE2 
_chem_comp.name                                  3,5-DIAMINO-CYCLOHEXANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-04 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        130.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GE2 
_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        1BYJ 
_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 
GE2 C5   C5   C 0 1 N N S 8.073 6.281 -3.571 -0.713 0.355  -1.267 C5   GE2 1  
GE2 C    C    C 0 1 N N N 7.415 7.454 -4.342 -1.463 -0.169 -0.041 C    GE2 2  
GE2 C1   C1   C 0 1 N N R 6.164 7.972 -3.580 -0.769 0.320  1.230  C1   GE2 3  
GE2 N1   N1   N 0 1 N N N 5.584 9.128 -4.293 -1.490 -0.182 2.407  N1   GE2 4  
GE2 C2   C2   C 0 1 N N N 5.126 6.825 -3.403 0.671  -0.194 1.255  C2   GE2 5  
GE2 C3   C3   C 0 1 N N S 5.745 5.570 -2.743 1.422  0.330  0.030  C3   GE2 6  
GE2 O32  O32  O 0 1 N N N 4.788 4.524 -2.829 2.767  -0.150 0.054  O32  GE2 7  
GE2 C4   C4   C 0 1 N N N 7.079 5.095 -3.384 0.727  -0.159 -1.241 C4   GE2 8  
GE2 N6   N6   N 0 1 N N N 9.303 5.830 -4.249 -1.379 -0.115 -2.488 N6   GE2 9  
GE2 H5   H5   H 0 1 N N N 8.365 6.680 -2.585 -0.709 1.444  -1.252 H5   GE2 10 
GE2 H1A  1H   H 0 1 N N N 8.135 8.269 -4.524 -1.467 -1.259 -0.056 H1A  GE2 11 
GE2 H2   2H   H 0 1 N N N 7.147 7.111 -5.354 -2.490 0.197  -0.059 H2   GE2 12 
GE2 H1   H1   H 0 1 N N N 6.480 8.326 -2.579 -0.765 1.410  1.245  H1   GE2 13 
GE2 HN11 1HN1 H 0 0 N N N 6.273 9.886 -4.351 -0.999 0.163  3.218  HN11 GE2 14 
GE2 HN12 2HN1 H 0 0 N N N 4.797 9.511 -3.758 -2.396 0.261  2.404  HN12 GE2 15 
GE2 H21  1H2  H 0 1 N N N 4.767 6.539 -4.410 1.165  0.155  2.162  H21  GE2 16 
GE2 H22  2H2  H 0 1 N N N 4.637 6.570 -4.372 0.667  -1.284 1.241  H22  GE2 17 
GE2 H3   H3   H 0 1 N N N 5.929 5.790 -1.673 1.425  1.420  0.045  H3   GE2 18 
GE2 HOW  HOW  H 0 1 N N N 3.997 4.852 -2.395 3.168  0.180  0.869  HOW  GE2 19 
GE2 H41  1H4  H 0 1 N N N 6.867 4.650 -4.378 0.724  -1.249 -1.256 H41  GE2 20 
GE2 H42  2H4  H 0 1 N N N 7.539 4.263 -2.800 1.262  0.213  -2.114 H42  GE2 21 
GE2 HN61 1HN6 H 0 0 N N N 9.734 5.061 -3.723 -0.853 0.252  -3.266 HN61 GE2 22 
GE2 HN62 2HN6 H 0 0 N N N 9.074 5.441 -5.171 -1.268 -1.118 -2.511 HN62 GE2 23 
# 
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 
GE2 C5  C    SING N N 1  
GE2 C5  C4   SING N N 2  
GE2 C5  N6   SING N N 3  
GE2 C5  H5   SING N N 4  
GE2 C   C1   SING N N 5  
GE2 C   H1A  SING N N 6  
GE2 C   H2   SING N N 7  
GE2 C1  N1   SING N N 8  
GE2 C1  C2   SING N N 9  
GE2 C1  H1   SING N N 10 
GE2 N1  HN11 SING N N 11 
GE2 N1  HN12 SING N N 12 
GE2 C2  C3   SING N N 13 
GE2 C2  H21  SING N N 14 
GE2 C2  H22  SING N N 15 
GE2 C3  O32  SING N N 16 
GE2 C3  C4   SING N N 17 
GE2 C3  H3   SING N N 18 
GE2 O32 HOW  SING N N 19 
GE2 C4  H41  SING N N 20 
GE2 C4  H42  SING N N 21 
GE2 N6  HN61 SING N N 22 
GE2 N6  HN62 SING N N 23 
# 
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 
GE2 SMILES           ACDLabs              10.04 "OC1CC(N)CC(N)C1"                                                    
GE2 SMILES_CANONICAL CACTVS               3.341 "N[C@@H]1C[C@H](N)C[C@H](O)C1"                                       
GE2 SMILES           CACTVS               3.341 "N[CH]1C[CH](N)C[CH](O)C1"                                           
GE2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H](CC(C[C@H]1N)O)N"                                            
GE2 SMILES           "OpenEye OEToolkits" 1.5.0 "C1C(CC(CC1N)O)N"                                                    
GE2 InChI            InChI                1.03  "InChI=1S/C6H14N2O/c7-4-1-5(8)3-6(9)2-4/h4-6,9H,1-3,7-8H2/t4-,5+,6-" 
GE2 InChIKey         InChI                1.03  ORKQZIAHTZABIG-FPFOFBBKSA-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 
GE2 "SYSTEMATIC NAME" ACDLabs              10.04 "(1s,3R,5S)-3,5-diaminocyclohexanol" 
GE2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,5S)-3,5-diaminocyclohexan-1-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GE2 "Create component"  1999-08-04 RCSB 
GE2 "Modify descriptor" 2011-06-04 RCSB 
# 
