data_YX1 # _chem_comp.id YX1 _chem_comp.name "2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-beta-D-glucopyranose" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H17 N3 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-beta-D-glucose; 2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-D-glucose; 2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-glucose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-29 _chem_comp.pdbx_modified_date 2020-07-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 267.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YX1 _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 2VUR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 YX1 "2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-beta-D-glucose" PDB ? 2 YX1 "2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-D-glucose" PDB ? 3 YX1 "2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-glucose" 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 YX1 O3 O3 O 0 1 N N N 64.478 72.200 14.178 0.487 2.544 0.685 O3 YX1 1 YX1 C3 C3 C 0 1 N N R 63.181 71.708 14.611 0.942 1.386 -0.019 C3 YX1 2 YX1 C4 C4 C 0 1 N N S 63.206 70.163 14.562 2.400 1.101 0.352 C4 YX1 3 YX1 O4 O4 O 0 1 N N N 63.452 69.715 13.211 3.222 2.190 -0.074 O4 YX1 4 YX1 C5 C5 C 0 1 N N R 61.888 69.576 15.126 2.854 -0.184 -0.345 C5 YX1 5 YX1 C6 C6 C 0 1 N N N 61.690 68.034 15.072 4.291 -0.508 0.067 C6 YX1 6 YX1 O6 O6 O 0 1 N N N 62.754 67.442 15.833 4.755 -1.641 -0.671 O6 YX1 7 YX1 O5 O5 O 0 1 N N N 61.835 69.959 16.535 1.995 -1.260 0.037 O5 YX1 8 YX1 C1 C1 C 0 1 N N R 61.738 71.424 16.748 0.626 -1.071 -0.326 C1 YX1 9 YX1 O1 O1 O 0 1 N Y N 61.768 71.641 18.164 -0.137 -2.211 0.078 O1 YX1 10 YX1 C2 C2 C 0 1 N N R 62.917 72.190 16.055 0.083 0.179 0.372 C2 YX1 11 YX1 N2 N2 N 0 1 N N N 62.765 73.666 16.121 -1.303 0.409 -0.045 N2 YX1 12 YX1 CAM CAM C 0 1 N N N 61.701 74.356 15.696 -2.311 -0.218 0.592 CAM YX1 13 YX1 OAG OAG O 0 1 N N N 60.724 73.783 15.206 -2.071 -0.976 1.512 OAG YX1 14 YX1 NAN NAN N 0 1 N N N 61.773 75.704 15.867 -3.586 -0.007 0.209 NAN YX1 15 YX1 CAH CAH C 0 1 N N N 60.657 76.547 15.451 -4.682 -0.689 0.901 CAH YX1 16 YX1 NAO NAO N 0 1 N N N 62.880 76.269 16.436 -3.856 0.844 -0.825 NAO YX1 17 YX1 OAP OAP O 0 1 N N N 63.167 77.487 15.784 -3.868 0.130 -2.102 OAP YX1 18 YX1 HO3 H3 H 0 1 N Y N 64.477 72.307 13.234 0.992 3.345 0.491 HO3 YX1 19 YX1 H3 HA H 0 1 N N N 62.382 72.086 13.956 0.865 1.558 -1.092 H3 YX1 20 YX1 H4 H4 H 0 1 N N N 64.026 69.798 15.197 2.485 0.981 1.432 H4 YX1 21 YX1 H2 H2 H 0 1 N N N 63.812 71.937 16.642 0.120 0.039 1.452 H2 YX1 22 YX1 HO4 HB H 0 1 N Y N 63.506 70.467 12.633 4.161 2.077 0.129 HO4 YX1 23 YX1 H5 H5 H 0 1 N N N 61.098 69.979 14.476 2.807 -0.048 -1.426 H5 YX1 24 YX1 H61 H6C1 H 0 1 N N N 60.716 67.760 15.503 4.931 0.349 -0.143 H61 YX1 25 YX1 H62 H6C2 H 0 1 N N N 61.709 67.675 14.032 4.322 -0.732 1.133 H62 YX1 26 YX1 HO6 H6 H 0 1 N Y N 63.510 67.311 15.273 5.661 -1.903 -0.460 HO6 YX1 27 YX1 H1 H1 H 0 1 N N N 60.809 71.809 16.302 0.550 -0.947 -1.406 H1 YX1 28 YX1 HO1 HC H 0 1 N Y N 61.775 70.804 18.613 0.153 -3.040 -0.326 HO1 YX1 29 YX1 HD HD H 0 1 N N N 63.521 74.187 16.516 -1.495 1.013 -0.779 HD YX1 30 YX1 HAH1 HAH1 H 0 0 N N N 60.014 76.759 16.318 -5.023 -0.075 1.735 HAH1 YX1 31 YX1 HAH2 HAH2 H 0 0 N N N 61.044 77.492 15.042 -5.507 -0.849 0.207 HAH2 YX1 32 YX1 HAH3 HAH3 H 0 0 N N N 60.072 76.025 14.680 -4.332 -1.650 1.277 HAH3 YX1 33 YX1 HAO HAO H 0 1 N N N 62.707 76.441 17.406 -4.727 1.331 -0.675 HAO YX1 34 YX1 HAP HAP H 0 1 N N N 63.231 78.183 16.427 -4.055 0.693 -2.866 HAP YX1 35 # # 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 YX1 O3 C3 SING N N 1 YX1 C3 C4 SING N N 2 YX1 C3 C2 SING N N 3 YX1 C4 O4 SING N N 4 YX1 C4 C5 SING N N 5 YX1 C5 C6 SING N N 6 YX1 C5 O5 SING N N 7 YX1 C6 O6 SING N N 8 YX1 O5 C1 SING N N 9 YX1 C1 O1 SING N N 10 YX1 C1 C2 SING N N 11 YX1 C2 N2 SING N N 12 YX1 N2 CAM SING N N 13 YX1 CAM OAG DOUB N N 14 YX1 CAM NAN SING N N 15 YX1 NAN CAH SING N N 16 YX1 NAN NAO SING N N 17 YX1 NAO OAP SING N N 18 YX1 O3 HO3 SING N N 19 YX1 C3 H3 SING N N 20 YX1 C4 H4 SING N N 21 YX1 C2 H2 SING N N 22 YX1 O4 HO4 SING N N 23 YX1 C5 H5 SING N N 24 YX1 C6 H61 SING N N 25 YX1 C6 H62 SING N N 26 YX1 O6 HO6 SING N N 27 YX1 C1 H1 SING N N 28 YX1 O1 HO1 SING N N 29 YX1 N2 HD SING N N 30 YX1 CAH HAH1 SING N N 31 YX1 CAH HAH2 SING N N 32 YX1 CAH HAH3 SING N N 33 YX1 NAO HAO SING N N 34 YX1 OAP HAP SING N N 35 # # 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 YX1 SMILES ACDLabs 10.04 "O=C(NC1C(O)C(O)C(OC1O)CO)N(NO)C" YX1 SMILES_CANONICAL CACTVS 3.341 "CN(NO)C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" YX1 SMILES CACTVS 3.341 "CN(NO)C(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O" YX1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O)NO" YX1 SMILES "OpenEye OEToolkits" 1.5.0 "CN(C(=O)NC1C(C(C(OC1O)CO)O)O)NO" YX1 InChI InChI 1.03 "InChI=1S/C8H17N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,10,12-15,17H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7-/m1/s1" YX1 InChIKey InChI 1.03 LUNQAAUVSFIVKD-NYMZXIIRSA-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 YX1 "SYSTEMATIC NAME" ACDLabs 10.04 "2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-beta-D-glucopyranose" YX1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-(hydroxyamino)-1-methyl-3-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea" # # 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 YX1 "CARBOHYDRATE ISOMER" D PDB ? YX1 "CARBOHYDRATE RING" pyranose PDB ? YX1 "CARBOHYDRATE ANOMER" beta PDB ? YX1 "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 YX1 "Create component" 2008-05-29 EBI YX1 "Modify descriptor" 2011-06-04 RCSB YX1 "Other modification" 2020-07-03 RCSB YX1 "Modify synonyms" 2020-07-17 RCSB YX1 "Modify internal type" 2020-07-17 RCSB YX1 "Modify linking type" 2020-07-17 RCSB YX1 "Modify atom id" 2020-07-17 RCSB YX1 "Modify component atom id" 2020-07-17 RCSB YX1 "Modify leaving atom flag" 2020-07-17 RCSB ##