data_LVZ # _chem_comp.id LVZ _chem_comp.name "propan-2-yl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H19 N O11 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;propan-2-yl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucoside; propan-2-yl 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucoside; propan-2-yl 2-deoxy-6-O-sulfo-2-(sulfoamino)-glucoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-18 _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 381.377 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LVZ _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 2LVZ _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 LVZ "propan-2-yl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucoside" PDB ? 2 LVZ "propan-2-yl 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucoside" PDB ? 3 LVZ "propan-2-yl 2-deoxy-6-O-sulfo-2-(sulfoamino)-glucoside" 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 LVZ C1A C1 C 0 1 N N N -27.392 27.292 35.065 0.269 -2.692 0.785 C1A LVZ 1 LVZ C2A C2 C 0 1 N N N -26.839 27.641 33.717 -0.378 -3.125 2.102 C2A LVZ 2 LVZ O1 O2 O 0 1 N N N -28.164 28.381 35.617 0.874 -1.408 0.951 O1 LVZ 3 LVZ C3A C3 C 0 1 N N N -28.289 25.965 35.176 1.337 -3.710 0.382 C3A LVZ 4 LVZ N9 N9 N 0 1 N N N -29.498 28.834 38.008 3.126 0.191 0.374 N9 LVZ 5 LVZ C1 C19 C 0 1 N N S -27.518 29.309 36.625 0.900 -0.619 -0.240 C1 LVZ 6 LVZ S19 S19 S 0 1 N N N -28.953 28.162 39.400 4.313 0.042 -0.771 S19 LVZ 7 LVZ O1S O1S O 0 1 N N N -28.702 29.248 40.313 4.578 1.434 -1.329 O1S LVZ 8 LVZ C2 C29 C 0 1 N N R -28.578 29.858 37.504 1.779 0.614 -0.017 C2 LVZ 9 LVZ S29 S29 S 0 1 N N N -24.345 31.004 33.416 -4.702 -0.020 -0.545 S29 LVZ 10 LVZ O2S O2S O 0 1 N N N -27.848 27.286 39.179 5.492 -0.345 -0.080 O2S LVZ 11 LVZ C3 C39 C 0 1 N N R -29.295 31.023 36.824 1.169 1.472 1.096 C3 LVZ 12 LVZ O3 O39 O 0 1 N N N -29.988 31.772 37.788 1.943 2.662 1.261 O3 LVZ 13 LVZ O3S O3S O 0 1 N N N -30.048 27.435 39.995 3.751 -0.715 -1.835 O3S LVZ 14 LVZ C4 C49 C 0 1 N N S -28.368 31.978 36.072 -0.266 1.844 0.711 C4 LVZ 15 LVZ O4 O49 O 0 1 N N N -29.296 32.881 35.287 -0.869 2.585 1.773 O4 LVZ 16 LVZ O4S O4S O 0 1 N N N -23.733 32.007 32.541 -5.127 1.165 0.115 O4S LVZ 17 LVZ C5 C59 C 0 1 N N R -27.480 31.219 35.172 -1.066 0.563 0.460 C5 LVZ 18 LVZ O5 O59 O 0 1 N N N -26.749 30.317 36.046 -0.428 -0.203 -0.565 O5 LVZ 19 LVZ O5S O5S O 0 1 N N N -23.851 31.096 34.747 -4.670 0.305 -2.032 O5S LVZ 20 LVZ C6 C69 C 0 1 N N N -26.528 32.071 34.291 -2.485 0.927 0.016 C6 LVZ 21 LVZ O6 O69 O 0 1 N N N -25.859 31.116 33.403 -3.265 -0.264 -0.106 O6 LVZ 22 LVZ O6S O6S O 0 1 N N N -24.121 29.702 32.798 -5.377 -1.264 -0.420 O6S LVZ 23 LVZ H1A H1 H 0 1 N N N -26.531 27.126 35.730 -0.492 -2.636 0.007 H1A LVZ 24 LVZ H2A H2 H 0 1 N N N -26.194 26.823 33.362 -1.138 -2.399 2.389 H2A LVZ 25 LVZ H2AA H2A H 0 0 N N N -26.249 28.567 33.790 -0.839 -4.104 1.975 H2AA LVZ 26 LVZ H2B H2B H 0 1 N N N -27.667 27.789 33.008 0.384 -3.180 2.880 H2B LVZ 27 LVZ H1 H19 H 0 1 N N N -26.861 28.690 37.254 1.306 -1.211 -1.060 H1 LVZ 28 LVZ H2 H29 H 0 1 N N N -28.068 30.285 38.380 1.833 1.195 -0.938 H2 LVZ 29 LVZ H3A H3 H 0 1 N N N -27.692 25.093 34.871 0.875 -4.690 0.255 H3A LVZ 30 LVZ H3AA H3A H 0 0 N N N -29.165 26.058 34.517 1.798 -3.402 -0.557 H3AA LVZ 31 LVZ H3B H3B H 0 1 N N N -28.625 25.834 36.215 2.099 -3.766 1.160 H3B LVZ 32 LVZ H3 H39 H 0 1 N N N -30.009 30.604 36.100 1.163 0.909 2.029 H3 LVZ 33 LVZ H4 H49 H 0 1 N N N -27.780 32.571 36.788 -0.255 2.450 -0.195 H4 LVZ 34 LVZ H5 H59 H 0 1 N N N -28.106 30.620 34.494 -1.112 -0.023 1.377 H5 LVZ 35 LVZ H61 H69 H 0 1 N N N -27.100 32.805 33.705 -2.939 1.585 0.756 H61 LVZ 36 LVZ H62 H69A H 0 1 N N N -25.791 32.596 34.917 -2.445 1.436 -0.947 H62 LVZ 37 LVZ HN9 HN9 H 0 1 N N N -30.389 29.254 38.178 3.323 -0.002 1.304 HN9 LVZ 38 LVZ HO3 HO39 H 0 1 N Y N -30.434 32.497 37.366 1.613 3.253 1.952 HO3 LVZ 39 LVZ HO1S HO1S H 0 0 N N N -29.308 29.196 41.042 5.261 1.460 -2.012 HO1S LVZ 40 LVZ HO4 HO49 H 0 1 N Y N -28.783 33.507 34.790 -1.781 2.853 1.597 HO4 LVZ 41 LVZ HO5S HO5S H 0 0 N N N -23.215 31.799 34.801 -5.541 0.479 -2.415 HO5S LVZ 42 # # 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 LVZ C2A C1A SING N N 1 LVZ C1A C3A SING N N 2 LVZ C1A O1 SING N N 3 LVZ C1A H1A SING N N 4 LVZ H2AA C2A SING N N 5 LVZ H2A C2A SING N N 6 LVZ C2A H2B SING N N 7 LVZ O1 C1 SING N N 8 LVZ H3B C3A SING N N 9 LVZ H3AA C3A SING N N 10 LVZ C3A H3A SING N N 11 LVZ HN9 N9 SING N N 12 LVZ C2 N9 SING N N 13 LVZ N9 S19 SING N N 14 LVZ O5 C1 SING N N 15 LVZ C1 H1 SING N N 16 LVZ C1 C2 SING N N 17 LVZ O2S S19 DOUB N N 18 LVZ S19 O3S DOUB N N 19 LVZ S19 O1S SING N N 20 LVZ O1S HO1S SING N N 21 LVZ C3 C2 SING N N 22 LVZ C2 H2 SING N N 23 LVZ O4S S29 DOUB N N 24 LVZ O6S S29 DOUB N N 25 LVZ O6 S29 SING N N 26 LVZ S29 O5S SING N N 27 LVZ C4 C3 SING N N 28 LVZ H3 C3 SING N N 29 LVZ C3 O3 SING N N 30 LVZ HO3 O3 SING N N 31 LVZ C5 C4 SING N N 32 LVZ O4 C4 SING N N 33 LVZ C4 H4 SING N N 34 LVZ O4 HO4 SING N N 35 LVZ C6 C5 SING N N 36 LVZ H5 C5 SING N N 37 LVZ C5 O5 SING N N 38 LVZ O5S HO5S SING N N 39 LVZ O6 C6 SING N N 40 LVZ H61 C6 SING N N 41 LVZ C6 H62 SING N N 42 # # 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 LVZ SMILES ACDLabs 12.01 "O=S(=O)(O)OCC1OC(OC(C)C)C(NS(=O)(=O)O)C(O)C1O" LVZ InChI InChI 1.03 "InChI=1S/C9H19NO11S2/c1-4(2)20-9-6(10-22(13,14)15)8(12)7(11)5(21-9)3-19-23(16,17)18/h4-12H,3H2,1-2H3,(H,13,14,15)(H,16,17,18)/t5-,6-,7-,8-,9+/m1/s1" LVZ InChIKey InChI 1.03 OLCFKZNXXBRVTA-OKNNCHMLSA-N LVZ SMILES_CANONICAL CACTVS 3.370 "CC(C)O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O" LVZ SMILES CACTVS 3.370 "CC(C)O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1N[S](O)(=O)=O" LVZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O)O)NS(=O)(=O)O" LVZ SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)OC1C(C(C(C(O1)COS(=O)(=O)O)O)O)NS(=O)(=O)O" # # 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 LVZ "SYSTEMATIC NAME" ACDLabs 12.01 "propan-2-yl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside" LVZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2S,3R,4R,5S,6R)-4,5-bis(oxidanyl)-2-propan-2-yloxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid" # # 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 LVZ "CARBOHYDRATE ISOMER" D PDB ? LVZ "CARBOHYDRATE RING" pyranose PDB ? LVZ "CARBOHYDRATE ANOMER" alpha PDB ? LVZ "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 LVZ "Create component" 2012-07-18 RCSB LVZ "Initial release" 2013-07-31 RCSB LVZ "Other modification" 2020-07-03 RCSB LVZ "Modify synonyms" 2020-07-17 RCSB LVZ "Modify atom id" 2020-07-17 RCSB LVZ "Modify component atom id" 2020-07-17 RCSB LVZ "Modify leaving atom flag" 2020-07-17 RCSB ##