Chemical Components in the PDB

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0NG : Summary

Code

0NG

One-letter code

X

Molecule name

({[(chloromethyl)sulfonyl]amino}methyl)boronic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 ({[(chloromethyl)sulfonyl]amino}methyl)boronic acid
OpenEye OEToolkits 1.7.6 (chloromethylsulfonylamino)methylboronic acid

Formula

C2 H7 B Cl N O4 S

Formal charge

0

Molecular weight

187.41 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ClCS(=O)(=O)NCB(O)O
SMILES CACTVS 3.370 OB(O)CN[S](=O)(=O)CCl
SMILES OpenEye OEToolkits 1.7.6 B(CNS(=O)(=O)CCl)(O)O
Canonical SMILES CACTVS 3.370 OB(O)CN[S](=O)(=O)CCl
Canonical SMILES OpenEye OEToolkits 1.7.6 B(CNS(=O)(=O)CCl)(O)O

IUPAC InChI

InChI=1S/C2H7BClNO4S/c4-2-10(8,9)5-1-3(6)7/h5-7H,1-2H2

IUPAC InChI key

DYDOICABPAYWAK-UHFFFAOYSA-N
0NG

wwPDB Information

Atom count

17 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-16

Last modified at

2012-09-21

Status

Released

Obsoleted

Not Assigned