data_DVC # _chem_comp.id DVC _chem_comp.name "(2R,4S,6S)-4-azanyl-4,6-dimethyl-oxane-2,5,5-triol" _chem_comp.type "L-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H15 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-10 _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 ? _chem_comp.formula_weight 177.198 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DVC _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 1HHZ _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 DVC C1 C1 C 0 1 N N R 38.306 -1.352 19.324 1.757 0.636 -0.598 C1 DVC 1 DVC O1 O1 O 0 1 N Y N 37.243 -0.868 20.139 2.355 0.551 0.697 O1 DVC 2 DVC C2 C2 C 0 1 N N N 38.189 -2.830 19.228 1.234 -0.742 -1.011 C2 DVC 3 DVC C3 C3 C 0 1 N N S 37.063 -3.302 18.265 0.148 -1.183 -0.026 C3 DVC 4 DVC N3 N3 N 0 1 N N N 37.311 -4.731 17.957 -0.412 -2.472 -0.456 N3 DVC 5 DVC C4 C4 C 0 1 N N N 37.192 -2.528 16.945 -0.960 -0.126 0.004 C4 DVC 6 DVC O4 O4 O 0 1 N N N 38.333 -2.911 16.282 -1.569 -0.036 -1.286 O4 DVC 7 DVC C5 C5 C 0 1 N N S 37.218 -1.006 17.233 -0.352 1.229 0.377 C5 DVC 8 DVC O5 O5 O 0 1 N N N 38.301 -0.647 18.047 0.672 1.565 -0.561 O5 DVC 9 DVC C6 C6 C 0 1 N N N 37.464 -0.172 15.923 -1.442 2.302 0.350 C6 DVC 10 DVC C3M C3M C 0 1 N N N 35.725 -3.163 18.920 0.753 -1.329 1.372 C3M DVC 11 DVC O41 O41 O 0 1 N N N 36.186 -2.833 16.065 -1.944 -0.492 0.973 O41 DVC 12 DVC H1 H1 H 0 1 N N N 39.294 -1.147 19.763 2.500 0.975 -1.320 H1 DVC 13 DVC HO1 HO1 H 0 1 N Y N 37.247 -1.327 20.971 2.709 1.390 1.023 HO1 DVC 14 DVC H2 H2 H 0 1 N N N 39.146 -3.226 18.857 0.814 -0.686 -2.015 H2 DVC 15 DVC H2A H2A H 0 1 N N N 37.968 -3.222 20.232 2.053 -1.461 -0.998 H2A DVC 16 DVC HN3 HN3 H 0 1 N N N 36.602 -5.067 17.337 0.303 -3.183 -0.488 HN3 DVC 17 DVC HN3A HN3A H 0 0 N N N 38.206 -4.828 17.522 -1.174 -2.753 0.142 HN3A DVC 18 DVC HO4 HO4 H 0 1 N N N 38.404 -2.427 15.467 -2.281 0.616 -1.341 HO4 DVC 19 DVC H5 H5 H 0 1 N N N 36.245 -0.797 17.701 0.076 1.171 1.378 H5 DVC 20 DVC H6 H6 H 0 1 N N N 37.476 0.900 16.167 -2.224 2.045 1.065 H6 DVC 21 DVC H6A H6A H 0 1 N N N 38.430 -0.458 15.482 -1.010 3.266 0.616 H6A DVC 22 DVC H6B H6B H 0 1 N N N 36.658 -0.375 15.203 -1.870 2.360 -0.651 H6B DVC 23 DVC H3M H3M H 0 1 N N N 34.940 -3.500 18.227 1.006 -0.344 1.763 H3M DVC 24 DVC H3MA H3MA H 0 0 N N N 35.698 -3.778 19.832 0.030 -1.807 2.033 H3MA DVC 25 DVC H3MB H3MB H 0 0 N N N 35.553 -2.109 19.183 1.653 -1.940 1.316 H3MB DVC 26 DVC HO41 HO41 H 0 0 N N N 36.303 -2.335 15.265 -2.677 0.135 1.045 HO41 DVC 27 # # 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 DVC O5 C1 SING N N 1 DVC C2 C1 SING N N 2 DVC C1 O1 SING N N 3 DVC C1 H1 SING N N 4 DVC O1 HO1 SING N N 5 DVC C3 C2 SING N N 6 DVC C2 H2 SING N N 7 DVC C2 H2A SING N N 8 DVC C4 C3 SING N N 9 DVC N3 C3 SING N N 10 DVC C3 C3M SING N N 11 DVC N3 HN3 SING N N 12 DVC N3 HN3A SING N N 13 DVC O41 C4 SING N N 14 DVC O4 C4 SING N N 15 DVC C4 C5 SING N N 16 DVC O4 HO4 SING N N 17 DVC C6 C5 SING N N 18 DVC C5 O5 SING N N 19 DVC C5 H5 SING N N 20 DVC C6 H6 SING N N 21 DVC C6 H6A SING N N 22 DVC C6 H6B SING N N 23 DVC C3M H3M SING N N 24 DVC C3M H3MA SING N N 25 DVC C3M H3MB SING N N 26 DVC O41 HO41 SING N N 27 # # 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 DVC SMILES ACDLabs 12.01 "OC1OC(C(O)(O)C(N)(C)C1)C" DVC SMILES_CANONICAL CACTVS 3.370 "C[C@@H]1O[C@@H](O)C[C@](C)(N)C1(O)O" DVC SMILES CACTVS 3.370 "C[CH]1O[CH](O)C[C](C)(N)C1(O)O" DVC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H]1C([C@@](C[C@@H](O1)O)(C)N)(O)O" DVC SMILES "OpenEye OEToolkits" 1.7.0 "CC1C(C(CC(O1)O)(C)N)(O)O" DVC InChI InChI 1.03 "InChI=1S/C7H15NO4/c1-4-7(10,11)6(2,8)3-5(9)12-4/h4-5,9-11H,3,8H2,1-2H3/t4-,5+,6-/m0/s1" DVC InChIKey InChI 1.03 ATGUYZRYRGIDLC-JKUQZMGJSA-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 DVC "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,4S,6S)-4-amino-4,6-dimethyldihydro-2H-pyran-2,5,5(6H)-triol (non-preferred name)" DVC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R,4S,6S)-4-azanyl-4,6-dimethyl-oxane-2,5,5-triol" # # 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 DVC "CARBOHYDRATE ISOMER" L PDB ? DVC "CARBOHYDRATE RING" pyranose PDB ? DVC "CARBOHYDRATE ANOMER" alpha PDB ? DVC "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 DVC "Create component" 2011-01-10 RCSB DVC "Modify descriptor" 2011-06-04 RCSB DVC "Other modification" 2020-07-03 RCSB DVC "Modify linking type" 2020-07-17 RCSB ##