Chemical Components in the PDB

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LMS : Summary

Code

LMS

One-letter code

N

Molecule name

[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDRO-2-FURANYL]METHYL SULFAMATE

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-O-sulfamoyladenosine
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl sulfamate

Formula

C10 H14 N6 O6 S

Formal charge

0

Molecular weight

346.32 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)N
SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](N)(=O)=O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)N)O)O)N
Canonical SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](N)(=O)=O)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)N)O)O)N

IUPAC InChI

InChI=1S/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)/t4-,6-,7-,10-/m1/s1

IUPAC InChI key

GNZLUJQJDPRUTD-KQYNXXCUSA-N
LMS

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

Not Assigned

Defined at

2002-09-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned