data_LYJ # _chem_comp.id LYJ _chem_comp.name "(2S)-2,6-diaminohexan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H16 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-18 _chem_comp.pdbx_modified_date 2023-11-03 _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 132.204 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LYJ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4D8I _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 LYJ C C C 0 1 N N N Y N Y 4.622 -11.393 16.622 -2.841 -0.751 0.208 C LYJ 1 LYJ N N N 0 1 N N N Y Y N 5.745 -11.052 14.365 -1.762 1.442 0.362 N LYJ 2 LYJ O O O 0 1 N N N Y N Y 4.204 -12.406 17.494 -4.042 -0.202 -0.335 O LYJ 3 LYJ CA CA C 0 1 N N S Y N N 5.357 -11.991 15.439 -1.647 0.101 -0.227 CA LYJ 4 LYJ CB CB C 0 1 N N N N N N 6.604 -12.623 16.066 -0.350 -0.555 0.250 CB LYJ 5 LYJ CD CD C 0 1 N N N N N N 8.513 -14.174 15.618 2.144 -0.428 0.186 CD LYJ 6 LYJ CE CE C 0 1 N N N N N N 9.397 -14.725 14.510 3.342 0.356 -0.355 CE LYJ 7 LYJ CG CG C 0 1 N N N N N N 7.338 -13.413 15.009 0.847 0.229 -0.291 CG LYJ 8 LYJ NZ NZ N 0 1 N N N N N N 10.261 -15.786 14.965 4.587 -0.275 0.103 NZ LYJ 9 LYJ H1 H H 0 1 N N N Y N Y 5.294 -10.707 17.158 -2.904 -0.759 1.297 H LYJ 10 LYJ H3 HA H 0 1 N Y N Y N Y 3.743 -10.839 16.261 -2.711 -1.771 -0.155 HA LYJ 11 LYJ H HN H 0 1 N N N Y Y N 6.220 -11.551 13.641 -1.775 1.394 1.370 HN LYJ 12 LYJ H2 HNA H 0 1 N Y N Y Y N 4.926 -10.619 13.989 -1.020 2.044 0.038 HNA LYJ 13 LYJ HO HO H 0 1 N N N Y N Y 3.745 -12.021 18.231 -4.841 -0.693 -0.099 HO LYJ 14 LYJ HA HAA H 0 1 N N N Y N N 4.739 -12.793 15.010 -1.635 0.182 -1.314 HAA LYJ 15 LYJ HB HB H 0 1 N N N N N N 7.261 -11.833 16.458 -0.322 -0.556 1.339 HB LYJ 16 LYJ HBA HBA H 0 1 N N N N N N 6.306 -13.292 16.886 -0.307 -1.582 -0.115 HBA LYJ 17 LYJ HD HD H 0 1 N N N N N N 8.133 -15.005 16.230 2.187 -1.454 -0.179 HD LYJ 18 LYJ HDA HDA H 0 1 N N N N N N 9.101 -13.493 16.250 2.172 -0.428 1.275 HDA LYJ 19 LYJ HE HE H 0 1 N N N N N N 8.754 -15.114 13.707 3.314 0.356 -1.445 HE LYJ 20 LYJ HEA HEA H 0 1 N N N N N N 10.020 -13.908 14.117 3.299 1.382 0.010 HEA LYJ 21 LYJ HG HG H 0 1 N N N N N N 6.643 -14.131 14.548 0.819 0.229 -1.381 HG LYJ 22 LYJ HGA HGA H 0 1 N N N N N N 7.715 -12.723 14.240 0.804 1.255 0.074 HGA LYJ 23 LYJ HNZ HNZ H 0 1 N N N N N N 10.819 -16.112 14.202 5.393 0.225 -0.241 HNZ LYJ 24 LYJ HNZA HNZA H 0 0 N N N N N N 10.857 -15.442 15.691 4.608 -0.345 1.109 HNZA LYJ 25 # 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 LYJ CA C SING N N 1 LYJ C O SING N N 2 LYJ C H1 SING N N 3 LYJ C H3 SING N N 4 LYJ N CA SING N N 5 LYJ N H SING N N 6 LYJ N H2 SING N N 7 LYJ O HO SING N N 8 LYJ CA CB SING N N 9 LYJ CA HA SING N N 10 LYJ CG CB SING N N 11 LYJ CB HB SING N N 12 LYJ CB HBA SING N N 13 LYJ CE CD SING N N 14 LYJ CG CD SING N N 15 LYJ CD HD SING N N 16 LYJ CD HDA SING N N 17 LYJ CE NZ SING N N 18 LYJ CE HE SING N N 19 LYJ CE HEA SING N N 20 LYJ CG HG SING N N 21 LYJ CG HGA SING N N 22 LYJ NZ HNZ SING N N 23 LYJ NZ HNZA SING N N 24 # 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 LYJ SMILES ACDLabs 12.01 "OCC(N)CCCCN" LYJ InChI InChI 1.03 "InChI=1S/C6H16N2O/c7-4-2-1-3-6(8)5-9/h6,9H,1-5,7-8H2/t6-/m0/s1" LYJ InChIKey InChI 1.03 LTGPFZWZZNUIIK-LURJTMIESA-N LYJ SMILES_CANONICAL CACTVS 3.370 "NCCCC[C@H](N)CO" LYJ SMILES CACTVS 3.370 "NCCCC[CH](N)CO" LYJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CCN)C[C@@H](CO)N" LYJ SMILES "OpenEye OEToolkits" 1.7.6 "C(CCN)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 LYJ "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2,6-diaminohexan-1-ol" LYJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2,6-bis(azanyl)hexan-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 LYJ "Create component" 2012-01-18 RCSB LYJ "Modify backbone" 2023-11-03 PDBE #