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 #