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  
##
