Chemical Components in the PDB

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UA5 : Summary

Code

UA5

One-letter code

X

Molecule name

(4-ETHYLPHENYL)SULFAMIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (4-ethylphenyl)sulfamic acid
OpenEye OEToolkits 1.5.0 (4-ethylphenyl)sulfamic acid

Formula

C8 H11 N O3 S

Formal charge

0

Molecular weight

201.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)Nc1ccc(cc1)CC
SMILES CACTVS 3.341 CCc1ccc(N[S](O)(=O)=O)cc1
SMILES OpenEye OEToolkits 1.5.0 CCc1ccc(cc1)NS(=O)(=O)O
Canonical SMILES CACTVS 3.341 CCc1ccc(N[S](O)(=O)=O)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 CCc1ccc(cc1)NS(=O)(=O)O

IUPAC InChI

InChI=1S/C8H11NO3S/c1-2-7-3-5-8(6-4-7)9-13(10,11)12/h3-6,9H,2H2,1H3,(H,10,11,12)

IUPAC InChI key

HXARYYGNSVTEFC-UHFFFAOYSA-N
UA5

wwPDB Information

Atom count

24 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned