Chemical Components in the PDB

pdbe.org/chem
spacer

0N4 : Summary

Code

0N4

One-letter code

X

Molecule name

[({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
OpenEye OEToolkits 1.7.6 [[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methylboronic acid

Formula

C8 H10 B N5 O4 S

Formal charge

0

Molecular weight

283.072 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c2ccc(c1nnnn1)cc2)NCB(O)O
SMILES CACTVS 3.370 OB(O)CN[S](=O)(=O)c1ccc(cc1)c2[nH]nnn2
SMILES OpenEye OEToolkits 1.7.6 B(CNS(=O)(=O)c1ccc(cc1)c2[nH]nnn2)(O)O
Canonical SMILES CACTVS 3.370 OB(O)CN[S](=O)(=O)c1ccc(cc1)c2[nH]nnn2
Canonical SMILES OpenEye OEToolkits 1.7.6 B(CNS(=O)(=O)c1ccc(cc1)c2[nH]nnn2)(O)O

IUPAC InChI

InChI=1S/C8H10BN5O4S/c15-9(16)5-10-19(17,18)7-3-1-6(2-4-7)8-11-13-14-12-8/h1-4,10,15-16H,5H2,(H,11,12,13,14)

IUPAC InChI key

SHNAIZGISNDQJQ-UHFFFAOYSA-N
0N4

wwPDB Information

Atom count

29 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-13

Last modified at

2012-09-21

Status

Released

Obsoleted

Not Assigned