data_DNH
# 
_chem_comp.id                                    DNH 
_chem_comp.name                                  1R,2R-DIAMINOCYCLOHEXANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-04-30 
_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                        114.189 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DNH 
_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        1IHH 
_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 
DNH C7  C7  C 0 1 N N N 13.436 3.885 15.900 0.698  -0.312 -1.896 C7  DNH 1  
DNH C8  C8  C 0 1 N N N 13.661 3.142 17.213 -0.698 0.312  -1.896 C8  DNH 2  
DNH C3  C3  C 0 1 N N R 11.330 4.877 16.832 0.698  -0.312 0.602  C3  DNH 3  
DNH C4  C4  C 0 1 N N R 11.501 4.050 18.087 -0.698 0.312  0.602  C4  DNH 4  
DNH C5  C5  C 0 1 N N N 11.946 4.123 15.634 1.458  0.137  -0.647 C5  DNH 5  
DNH C6  C6  C 0 1 N N N 12.991 3.849 18.388 -1.458 -0.137 -0.647 C6  DNH 6  
DNH N1  N1  N 0 1 N N N 9.871  5.105 16.641 1.428  0.119  1.801  N1  DNH 7  
DNH N2  N2  N 0 1 N N N 10.794 4.780 19.181 -1.428 -0.119 1.801  N2  DNH 8  
DNH H71 1H7 H 0 1 N N N 14.012 4.838 15.868 1.239  0.007  -2.786 H71 DNH 9  
DNH H72 2H7 H 0 1 N N N 13.923 3.359 15.046 0.609  -1.399 -1.896 H72 DNH 10 
DNH H81 1H8 H 0 1 N N N 13.332 2.078 17.138 -0.609 1.399  -1.896 H81 DNH 11 
DNH H82 2H8 H 0 1 N N N 14.746 2.977 17.404 -1.239 -0.007 -2.786 H82 DNH 12 
DNH H3  H3  H 0 1 N N N 11.851 5.859 16.915 0.609  -1.399 0.602  H3  DNH 13 
DNH H4  H4  H 0 1 N N N 11.066 3.029 17.974 -0.609 1.399  0.602  H4  DNH 14 
DNH H51 1H5 H 0 1 N N N 11.767 4.647 14.666 1.546  1.223  -0.647 H51 DNH 15 
DNH H52 2H5 H 0 1 N N N 11.401 3.177 15.403 2.453  -0.308 -0.647 H52 DNH 16 
DNH H61 1H6 H 0 1 N N N 13.156 3.312 19.351 -2.453 0.308  -0.647 H61 DNH 17 
DNH H62 2H6 H 0 1 N N N 13.500 4.806 18.648 -1.546 -1.223 -0.647 H62 DNH 18 
DNH H11 1H1 H 0 1 N N N 9.755  5.662 15.794 2.337  -0.315 1.759  H11 DNH 19 
DNH H12 2H1 H 0 1 N N N 9.423  5.523 17.456 1.576  1.112  1.708  H12 DNH 20 
DNH H21 1H2 H 0 1 N N N 10.909 4.222 20.027 -2.337 0.315  1.759  H21 DNH 21 
DNH H22 2H2 H 0 1 N N N 9.818  4.985 18.963 -1.576 -1.112 1.708  H22 DNH 22 
# 
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 
DNH C7 C8  SING N N 1  
DNH C7 C5  SING N N 2  
DNH C7 H71 SING N N 3  
DNH C7 H72 SING N N 4  
DNH C8 C6  SING N N 5  
DNH C8 H81 SING N N 6  
DNH C8 H82 SING N N 7  
DNH C3 C4  SING N N 8  
DNH C3 C5  SING N N 9  
DNH C3 N1  SING N N 10 
DNH C3 H3  SING N N 11 
DNH C4 C6  SING N N 12 
DNH C4 N2  SING N N 13 
DNH C4 H4  SING N N 14 
DNH C5 H51 SING N N 15 
DNH C5 H52 SING N N 16 
DNH C6 H61 SING N N 17 
DNH C6 H62 SING N N 18 
DNH N1 H11 SING N N 19 
DNH N1 H12 SING N N 20 
DNH N2 H21 SING N N 21 
DNH N2 H22 SING N N 22 
# 
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 
DNH SMILES           ACDLabs              10.04 NC1CCCCC1N                                                      
DNH InChI            InChI                1.02b InChI=1/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1 
DNH InChIKey         InChI                1.02b SSJXIUAHEKJCMH-PHDIDXHHBU                                       
DNH SMILES_CANONICAL CACTVS               3.341 N[C@@H]1CCCC[C@H]1N                                             
DNH SMILES           CACTVS               3.341 N[CH]1CCCC[CH]1N                                                
DNH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CC[C@H]([C@@H](C1)N)N                                         
DNH SMILES           "OpenEye OEToolkits" 1.5.0 C1CCC(C(C1)N)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 
DNH "SYSTEMATIC NAME" ACDLabs              10.04 (1R,2R)-cyclohexane-1,2-diamine 
DNH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,2R)-cyclohexane-1,2-diamine 
# 
