data_IDG # _chem_comp.id IDG _chem_comp.name "2,6-diamino-2,6-dideoxy-beta-L-idopyranose" _chem_comp.type "L-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H14 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSE; 2,6-diamino-2,6-dideoxy-beta-L-idose; 2,6-diamino-2,6-dideoxy-L-idose; 2,6-diamino-2,6-dideoxy-idose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-07-17 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces PA4 _chem_comp.formula_weight 178.186 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IDG _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 1QD3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 IDG "O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSE" PDB ? 2 IDG "2,6-diamino-2,6-dideoxy-beta-L-idose" PDB ? 3 IDG "2,6-diamino-2,6-dideoxy-L-idose" PDB ? 4 IDG "2,6-diamino-2,6-dideoxy-idose" PDB ? # # 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 IDG C5 C5 C 0 1 N N S 8.531 -6.150 -6.023 -0.185 -0.340 1.096 C5 IDG 1 IDG O5 O5 O 0 1 N N N 8.984 -6.185 -4.661 1.008 0.198 0.531 O5 IDG 2 IDG C1 C1 C 0 1 N N S 8.326 -5.195 -3.850 1.215 -0.439 -0.727 C1 IDG 3 IDG O1 O1 O 0 1 N Y N 8.845 -5.218 -2.504 2.491 -0.061 -1.248 O1 IDG 4 IDG C2 C2 C 0 1 N N R 6.805 -5.425 -3.840 0.120 -0.015 -1.709 C2 IDG 5 IDG N2 N2 N 0 1 N N N 6.458 -6.536 -2.973 0.141 1.445 -1.867 N2 IDG 6 IDG C3 C3 C 0 1 N N R 6.221 -5.635 -5.242 -1.241 -0.454 -1.159 C3 IDG 7 IDG O3 O3 O 0 1 N N N 6.109 -4.382 -5.898 -1.312 -1.881 -1.139 O3 IDG 8 IDG C4 C4 C 0 1 N N S 7.071 -6.580 -6.087 -1.393 0.093 0.263 C4 IDG 9 IDG O4 O4 O 0 1 N N N 6.932 -7.914 -5.612 -1.463 1.520 0.222 O4 IDG 10 IDG C6 C6 C 0 1 N N N 9.400 -7.045 -6.902 -0.345 0.171 2.529 C6 IDG 11 IDG N6 N6 N 0 1 N N N 10.806 -6.798 -6.643 0.812 -0.246 3.331 N6 IDG 12 IDG H5 H5 H 0 1 N N N 8.617 -5.115 -6.378 -0.123 -1.428 1.105 H5 IDG 13 IDG H1 H1 H 0 1 N N N 8.542 -4.207 -4.285 1.184 -1.521 -0.595 H1 IDG 14 IDG HO1 HO1 H 0 1 N Y N 8.410 -4.564 -1.968 3.152 -0.349 -0.604 HO1 IDG 15 IDG H2 H2 H 0 1 N N N 6.323 -4.476 -3.554 0.293 -0.489 -2.675 H2 IDG 16 IDG HN21 HN21 H 0 0 N N N 7.138 -7.024 -2.462 1.054 1.685 -2.223 HN21 IDG 17 IDG HN22 HN22 H 0 0 N N N 5.759 -7.180 -3.223 -0.520 1.667 -2.595 HN22 IDG 18 IDG H3 H3 H 0 1 N N N 5.227 -6.094 -5.126 -2.035 -0.057 -1.791 H3 IDG 19 IDG HO3 HO3 H 0 1 N Y N 5.416 -4.401 -6.564 -1.199 -2.179 -2.052 HO3 IDG 20 IDG H4 H4 H 0 1 N N N 6.731 -6.516 -7.130 -2.304 -0.303 0.711 H4 IDG 21 IDG HO4 HO4 H 0 1 N Y N 7.522 -8.061 -4.863 -2.233 1.746 -0.316 HO4 IDG 22 IDG H61 H61 H 0 1 N N N 9.145 -8.099 -6.727 -1.255 -0.241 2.963 H61 IDG 23 IDG H62 H62 H 0 1 N N N 9.156 -6.792 -7.947 -0.407 1.259 2.521 H62 IDG 24 IDG HN61 HN61 H 0 0 N N N 11.152 -5.889 -6.512 0.664 0.110 4.263 HN61 IDG 25 IDG HN62 HN62 H 0 0 N N N 11.324 -7.398 -6.063 0.771 -1.252 3.397 HN62 IDG 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 IDG C5 O5 SING N N 1 IDG C5 C4 SING N N 2 IDG C5 C6 SING N N 3 IDG C5 H5 SING N N 4 IDG O5 C1 SING N N 5 IDG C1 O1 SING N N 6 IDG C1 C2 SING N N 7 IDG C1 H1 SING N N 8 IDG O1 HO1 SING N N 9 IDG C2 N2 SING N N 10 IDG C2 C3 SING N N 11 IDG C2 H2 SING N N 12 IDG N2 HN21 SING N N 13 IDG N2 HN22 SING N N 14 IDG C3 O3 SING N N 15 IDG C3 C4 SING N N 16 IDG C3 H3 SING N N 17 IDG O3 HO3 SING N N 18 IDG C4 O4 SING N N 19 IDG C4 H4 SING N N 20 IDG O4 HO4 SING N N 21 IDG C6 N6 SING N N 22 IDG C6 H61 SING N N 23 IDG C6 H62 SING N N 24 IDG N6 HN61 SING N N 25 IDG N6 HN62 SING N N 26 # # 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 IDG SMILES ACDLabs 10.04 "OC1C(O)C(OC(O)C1N)CN" IDG SMILES_CANONICAL CACTVS 3.341 "NC[C@@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1O" IDG SMILES CACTVS 3.341 "NC[CH]1O[CH](O)[CH](N)[CH](O)[CH]1O" IDG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)N" IDG SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)O)N)O)O)N" IDG InChI InChI 1.03 "InChI=1S/C6H14N2O4/c7-1-2-4(9)5(10)3(8)6(11)12-2/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5+,6-/m0/s1" IDG InChIKey InChI 1.03 SQTHUUHOUPJYLK-BSQWINAVSA-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 IDG "SYSTEMATIC NAME" ACDLabs 10.04 "2,6-diamino-2,6-dideoxy-beta-L-idopyranose" IDG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol" IDG "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-L-IdopN6N # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support IDG "CARBOHYDRATE ISOMER" L PDB ? IDG "CARBOHYDRATE RING" pyranose PDB ? IDG "CARBOHYDRATE ANOMER" beta PDB ? IDG "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IDG "Create component" 1999-07-08 RCSB IDG "Modify descriptor" 2011-06-04 RCSB IDG "Other modification" 2020-07-03 RCSB IDG "Modify name" 2020-07-17 RCSB IDG "Modify synonyms" 2020-07-17 RCSB IDG "Modify linking type" 2020-07-17 RCSB IDG "Modify leaving atom flag" 2020-07-17 RCSB ##