Chemical Components in the PDB

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SMS : Summary

Code

SMS

One-letter code

X

Molecule name

SULFAMIC ACID 2,3-O-(1-METHYLETHYLIDENE)-4,5-O-SULFONYL-BETA-FRUCTOPYRANOSE ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 [(3aR,5aS,8aS,8bS)-7,7-dimethyl-2,2-dioxidotetrahydro-5aH-[1,3,2]dioxathiolo[4,5-d][1,3]dioxolo[4,5-b]pyran-5a-yl]methyl sulfamate

Formula

C9 H15 N O10 S2

Formal charge

0

Molecular weight

361.346 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(OCC12OCC3OS(=O)(=O)OC3C2OC(O1)(C)C)N
SMILES CACTVS 3.341 CC1(C)O[CH]2[CH]3O[S](=O)(=O)O[CH]3CO[C]2(CO[S](N)(=O)=O)O1
SMILES OpenEye OEToolkits 1.5.0 CC1(OC2C3C(COC2(O1)COS(=O)(=O)N)OS(=O)(=O)O3)C
Canonical SMILES CACTVS 3.341 CC1(C)O[C@H]2[C@@H]3O[S](=O)(=O)O[C@@H]3CO[C@@]2(CO[S](N)(=O)=O)O1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1(O[C@H]2[C@H]3[C@@H](CO[C@]2(O1)COS(=O)(=O)N)OS(=O)(=O)O3)C

IUPAC InChI

InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1

IUPAC InChI key

GGOAQSGCBDRTHT-JAKMQLQISA-N
SMS

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-04-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned