Chemical Components in the PDB

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JW8 : Summary

Code

JW8

One-letter code

X

Molecule name

{4-[(azetidin-1-yl)sulfonyl]phenyl}boronic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {4-[(azetidin-1-yl)sulfonyl]phenyl}boronic acid
OpenEye OEToolkits 2.0.6 [4-(azetidin-1-ylsulfonyl)phenyl]boronic acid

Formula

C9 H12 B N O4 S

Formal charge

0

Molecular weight

241.072 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(B(O)O)cc1)S(=O)(N2CCC2)=O
SMILES CACTVS 3.385 OB(O)c1ccc(cc1)[S](=O)(=O)N2CCC2
SMILES OpenEye OEToolkits 2.0.6 B(c1ccc(cc1)S(=O)(=O)N2CCC2)(O)O
Canonical SMILES CACTVS 3.385 OB(O)c1ccc(cc1)[S](=O)(=O)N2CCC2
Canonical SMILES OpenEye OEToolkits 2.0.6 B(c1ccc(cc1)S(=O)(=O)N2CCC2)(O)O

IUPAC InChI

InChI=1S/C9H12BNO4S/c12-10(13)8-2-4-9(5-3-8)16(14,15)11-6-1-7-11/h2-5,12-13H,1,6-7H2

IUPAC InChI key

IOGLONDWRZETTA-UHFFFAOYSA-N
JW8

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-28

Last modified at

2017-01-06

Status

Released

Obsoleted

Not Assigned