data_VOG # _chem_comp.id VOG _chem_comp.name "(1S,2S,3R,4S,5S)-5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H21 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms voglibose _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-30 _chem_comp.pdbx_modified_date 2021-03-01 _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 267.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VOG _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 6C9Z _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 VOG C1 C1 C 0 1 N N S -7.007 -4.295 30.542 -1.591 0.809 0.446 C1 VOG 1 VOG O1 O1 O 0 1 N N N -7.319 -3.948 31.852 -0.827 1.370 -0.624 O1 VOG 2 VOG C2 C2 C 0 1 N N S -6.289 -3.148 29.900 -2.264 -0.480 -0.030 C2 VOG 3 VOG O2 O2 O 0 1 N N N -7.016 -1.977 30.106 -3.128 -0.188 -1.131 O2 VOG 4 VOG C3 C3 C 0 1 N N R -4.907 -2.970 30.440 -1.195 -1.480 -0.473 C3 VOG 5 VOG O3 O3 O 0 1 N N N -4.312 -1.918 29.769 -1.824 -2.684 -0.917 O3 VOG 6 VOG C4 C4 C 0 1 N N S -4.136 -4.251 30.262 -0.270 -1.793 0.705 C4 VOG 7 VOG O4 O4 O 0 1 N N N -2.833 -4.104 30.710 0.728 -2.728 0.292 O4 VOG 8 VOG C5 C5 C 0 1 N N S -4.786 -5.385 30.995 0.403 -0.504 1.181 C5 VOG 9 VOG C6 C6 C 0 1 N N N -6.205 -5.568 30.548 -0.666 0.496 1.624 C6 VOG 10 VOG C7 C7 C 0 1 N N N -8.269 -4.500 29.753 -2.660 1.810 0.888 C7 VOG 11 VOG O7 O5 O 0 1 N N N -8.111 -4.739 28.408 -3.592 2.013 -0.176 O7 VOG 12 VOG N N1 N 0 1 N N N -4.769 -5.109 32.431 1.189 0.072 0.082 N VOG 13 VOG C8 C8 C 0 1 N N N -5.141 -6.286 33.322 2.303 0.878 0.598 C8 VOG 14 VOG C9 C9 C 0 1 N N N -5.280 -5.939 34.788 3.507 -0.028 0.864 C9 VOG 15 VOG O9 O6 O 0 1 N N N -6.104 -4.873 35.069 3.951 -0.604 -0.366 O9 VOG 16 VOG C10 C10 C 0 1 N N N -4.379 -7.560 33.081 2.684 1.942 -0.434 C10 VOG 17 VOG O10 O7 O 0 1 N N N -3.037 -7.504 33.378 3.189 1.306 -1.609 O10 VOG 18 VOG H1 H1 H 0 1 N N N -6.517 -3.820 32.346 -1.350 1.594 -1.406 H1 VOG 19 VOG H2 H2 H 0 1 N N N -6.214 -3.351 28.821 -2.847 -0.908 0.785 H2 VOG 20 VOG H3 H3 H 0 1 N N N -7.896 -2.086 29.764 -3.589 -0.960 -1.485 H3 VOG 21 VOG H4 H4 H 0 1 N N N -4.974 -2.748 31.515 -0.612 -1.053 -1.288 H4 VOG 22 VOG H5 H5 H 0 1 N N N -3.431 -1.789 30.099 -1.205 -3.365 -1.214 H5 VOG 23 VOG H6 H6 H 0 1 N N N -4.131 -4.497 29.190 -0.853 -2.221 1.521 H6 VOG 24 VOG H7 H7 H 0 1 N N N -2.362 -4.921 30.590 0.373 -3.570 -0.023 H7 VOG 25 VOG H8 H8 H 0 1 N N N -4.225 -6.310 30.793 1.062 -0.727 2.021 H8 VOG 26 VOG H9 H9 H 0 1 N N N -6.693 -6.283 31.227 -0.187 1.414 1.963 H9 VOG 27 VOG H10 H10 H 0 1 N N N -6.197 -5.978 29.527 -1.249 0.068 2.440 H10 VOG 28 VOG H11 H11 H 0 1 N N N -8.885 -3.595 29.863 -3.185 1.419 1.760 H11 VOG 29 VOG H12 H12 H 0 1 N N N -8.800 -5.360 30.187 -2.187 2.758 1.143 H12 VOG 30 VOG H13 H13 H 0 1 N N N -8.963 -4.854 28.004 -4.300 2.638 0.035 H13 VOG 31 VOG H14 H14 H 0 1 N N N -3.846 -4.813 32.678 1.521 -0.648 -0.541 H14 VOG 32 VOG H16 H16 H 0 1 N N N -6.168 -6.531 33.013 2.002 1.363 1.526 H16 VOG 33 VOG H17 H17 H 0 1 N N N -5.679 -6.822 35.309 4.314 0.559 1.303 H17 VOG 34 VOG H18 H18 H 0 1 N N N -4.278 -5.705 35.177 3.219 -0.822 1.553 H18 VOG 35 VOG H19 H19 H 0 1 N N N -6.129 -4.731 36.008 4.713 -1.191 -0.273 H19 VOG 36 VOG H20 H20 H 0 1 N N N -4.832 -8.350 33.699 1.804 2.531 -0.689 H20 VOG 37 VOG H21 H21 H 0 1 N N N -4.482 -7.822 32.018 3.450 2.595 -0.016 H21 VOG 38 VOG H22 H22 H 0 1 N N N -2.637 -8.346 33.197 3.451 1.921 -2.308 H22 VOG 39 # # 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 VOG O7 C7 SING N N 1 VOG C7 C1 SING N N 2 VOG O3 C3 SING N N 3 VOG C2 O2 SING N N 4 VOG C2 C3 SING N N 5 VOG C2 C1 SING N N 6 VOG C4 C3 SING N N 7 VOG C4 O4 SING N N 8 VOG C4 C5 SING N N 9 VOG C1 C6 SING N N 10 VOG C1 O1 SING N N 11 VOG C6 C5 SING N N 12 VOG C5 N SING N N 13 VOG N C8 SING N N 14 VOG C10 C8 SING N N 15 VOG C10 O10 SING N N 16 VOG C8 C9 SING N N 17 VOG C9 O9 SING N N 18 VOG O1 H1 SING N N 19 VOG C2 H2 SING N N 20 VOG O2 H3 SING N N 21 VOG C3 H4 SING N N 22 VOG O3 H5 SING N N 23 VOG C4 H6 SING N N 24 VOG O4 H7 SING N N 25 VOG C5 H8 SING N N 26 VOG C6 H9 SING N N 27 VOG C6 H10 SING N N 28 VOG C7 H11 SING N N 29 VOG C7 H12 SING N N 30 VOG O7 H13 SING N N 31 VOG N H14 SING N N 32 VOG C8 H16 SING N N 33 VOG C9 H17 SING N N 34 VOG C9 H18 SING N N 35 VOG O9 H19 SING N N 36 VOG C10 H20 SING N N 37 VOG C10 H21 SING N N 38 VOG O10 H22 SING N N 39 # # 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 VOG SMILES ACDLabs 12.01 "C1(CC(C(C(C1O)O)O)NC(CO)CO)(O)CO" VOG InChI InChI 1.03 "InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1" VOG InChIKey InChI 1.03 FZNCGRZWXLXZSZ-CIQUZCHMSA-N VOG SMILES_CANONICAL CACTVS 3.385 "OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O" VOG SMILES CACTVS 3.385 "OCC(CO)N[CH]1C[C](O)(CO)[CH](O)[CH](O)[CH]1O" VOG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O)NC(CO)CO" VOG SMILES "OpenEye OEToolkits" 2.0.6 "C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO" # # 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 VOG "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S,3R,4S,5S)-5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol" VOG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S},2~{S},3~{R},4~{S},5~{S})-5-[1,3-bis(oxidanyl)propan-2-ylamino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VOG "Create component" 2018-01-30 RCSB VOG "Initial release" 2018-02-28 RCSB VOG "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id VOG _pdbx_chem_comp_synonyms.name voglibose _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##