data_LOH # _chem_comp.id LOH _chem_comp.name 3,4-dihydroxylysine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H14 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-08 _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 178.186 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LOH _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 5OYA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 LOH NZ NZ N 0 1 N N N N N N 123.470 -242.442 525.232 -4.440 -0.366 -0.656 NZ LOH 1 LOH CE CE C 0 1 N N N N N N 122.178 -243.093 525.152 -3.156 -0.738 -0.048 CE LOH 2 LOH CD CD C 0 1 N N N N N N 121.252 -242.684 526.225 -2.081 0.265 -0.473 CD LOH 3 LOH CG CG C 0 1 N N S N N N 119.824 -243.220 525.958 -0.743 -0.123 0.160 CG LOH 4 LOH CB CB C 0 1 N N S N N N 118.790 -242.704 526.951 0.356 0.804 -0.363 CB LOH 5 LOH CA CA C 0 1 N N S Y N N 119.262 -243.071 528.268 1.683 0.455 0.315 CA LOH 6 LOH N N N 0 1 N N N Y Y N 118.675 -244.408 528.462 2.708 1.428 -0.086 N LOH 7 LOH C C C 0 1 N N N Y N Y 118.407 -242.197 529.094 2.112 -0.928 -0.104 C LOH 8 LOH O O O 0 1 N N N Y N Y 118.725 -241.036 529.421 2.946 -1.066 -0.967 O LOH 9 LOH OH1 OH1 O 0 1 N N N N N N 117.447 -242.985 526.674 0.015 2.161 -0.071 OH1 LOH 10 LOH OH2 OH2 O 0 1 N N N N N N 119.421 -242.709 524.680 -0.835 0.002 1.581 OH2 LOH 11 LOH OXT O1 O 0 1 N Y N Y N Y 117.264 -242.572 530.107 1.568 -2.006 0.482 O1 LOH 12 LOH H1 H1 H 0 1 N N N N N N 124.050 -242.759 524.482 -5.167 -1.013 -0.390 H1 LOH 13 LOH H12 H2 H 0 1 N N N N N N 123.349 -241.452 525.164 -4.693 0.581 -0.416 H2 LOH 14 LOH H4 H4 H 0 1 N N N N N N 121.721 -242.844 524.183 -3.252 -0.728 1.038 H4 LOH 15 LOH H5 H5 H 0 1 N N N N N N 122.330 -244.180 525.218 -2.872 -1.737 -0.379 H5 LOH 16 LOH H6 H6 H 0 1 N N N N N N 121.613 -243.084 527.184 -1.985 0.255 -1.559 H6 LOH 17 LOH H7 H7 H 0 1 N N N N N N 121.221 -241.586 526.274 -2.364 1.264 -0.142 H7 LOH 18 LOH H8 H8 H 0 1 N N N N N N 119.835 -244.320 525.963 -0.503 -1.154 -0.099 H8 LOH 19 LOH H9 H9 H 0 1 N N N N N N 118.884 -241.609 526.903 0.455 0.678 -1.441 H9 LOH 20 LOH HA H10 H 0 1 N N N Y N N 120.345 -242.990 528.442 1.557 0.484 1.397 H10 LOH 21 LOH H H11 H 0 1 N N N Y Y N 118.942 -244.763 529.358 2.784 1.480 -1.090 H11 LOH 22 LOH H2 H12 H 0 1 N Y N Y Y N 117.678 -244.345 528.412 2.519 2.336 0.311 H12 LOH 23 LOH H14 H14 H 0 1 N N N N N N 116.899 -242.617 527.357 -0.089 2.345 0.873 H14 LOH 24 LOH H15 H15 H 0 1 N N N N N N 118.545 -243.016 524.477 -1.046 0.896 1.884 H15 LOH 25 LOH HXT H16 H 0 1 N Y N Y N Y 117.109 -241.842 530.695 1.875 -2.872 0.180 H16 LOH 26 # 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 LOH OH2 CG SING N N 1 LOH CE NZ SING N N 2 LOH CE CD SING N N 3 LOH CG CD SING N N 4 LOH CG CB SING N N 5 LOH OH1 CB SING N N 6 LOH CB CA SING N N 7 LOH CA N SING N N 8 LOH CA C SING N N 9 LOH C O DOUB N N 10 LOH C OXT SING N N 11 LOH NZ H1 SING N N 12 LOH NZ H12 SING N N 13 LOH CE H4 SING N N 14 LOH CE H5 SING N N 15 LOH CD H6 SING N N 16 LOH CD H7 SING N N 17 LOH CG H8 SING N N 18 LOH CB H9 SING N N 19 LOH CA HA SING N N 20 LOH N H SING N N 21 LOH N H2 SING N N 22 LOH OH1 H14 SING N N 23 LOH OH2 H15 SING N N 24 LOH OXT HXT SING N N 25 # 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 LOH InChI InChI 1.03 "InChI=1S/C6H14N2O4/c7-2-1-3(9)5(10)4(8)6(11)12/h3-5,9-10H,1-2,7-8H2,(H,11,12)/t3-,4-,5+/m0/s1" LOH InChIKey InChI 1.03 ALWBRQWTMGZSIM-VAYJURFESA-N LOH SMILES_CANONICAL CACTVS 3.385 "NCC[C@H](O)[C@@H](O)[C@H](N)C(O)=O" LOH SMILES CACTVS 3.385 "NCC[CH](O)[CH](O)[CH](N)C(O)=O" LOH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(CN)[C@@H]([C@H]([C@@H](C(=O)O)N)O)O" LOH SMILES "OpenEye OEToolkits" 2.0.6 "C(CN)C(C(C(C(=O)O)N)O)O" # _pdbx_chem_comp_identifier.comp_id LOH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S},3~{S},4~{S})-2,6-bis(azanyl)-3,4-bis(oxidanyl)hexanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LOH "Create component" 2017-09-08 EBI LOH "Initial release" 2018-06-27 RCSB LOH "Other modification" 2019-04-10 EBI LOH "Modify backbone" 2023-11-03 PDBE #