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 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 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 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" DNH InChI InChI 1.03 "InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1" DNH InChIKey InChI 1.03 SSJXIUAHEKJCMH-PHDIDXHHSA-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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DNH "Create component" 2001-04-30 RCSB DNH "Modify descriptor" 2011-06-04 RCSB #