Chemical Components in the PDB

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DN8 : Summary

Code

DN8

One-letter code

X

Molecule name

3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
OpenEye OEToolkits 1.7.6 3-bromanyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide

Formula

C14 H10 Br N5 O

Formal charge

0

Molecular weight

344.166 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1cccc(c1)C(=O)Nc2cccc(c2)c3nnnn3
SMILES CACTVS 3.370 Brc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NC(=O)c2cccc(c2)Br)c3[nH]nnn3
Canonical SMILES CACTVS 3.370 Brc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NC(=O)c2cccc(c2)Br)c3[nH]nnn3

IUPAC InChI

InChI=1S/C14H10BrN5O/c15-11-5-1-4-10(7-11)14(21)16-12-6-2-3-9(8-12)13-17-19-20-18-13/h1-8H,(H,16,21)(H,17,18,19,20)

IUPAC InChI key

HXGCQRJRUHDKKD-UHFFFAOYSA-N
DN8

wwPDB Information

Atom count

31 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-20

Last modified at

2012-03-23

Status

Released

Obsoleted

Not Assigned