Chemical Components in the PDB

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CBT : Summary

Code

CBT

One-letter code

X

Molecule name

N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N-bis(4-chlorobenzyl)-2H-tetrazol-5-amine
OpenEye OEToolkits 1.5.0 N,N-bis[(4-chlorophenyl)methyl]-2H-1,2,3,4-tetrazol-5-amine

Formula

C15 H13 Cl2 N5

Formal charge

0

Molecular weight

334.203 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(cc1)CN(c2nnnn2)Cc3ccc(Cl)cc3
SMILES CACTVS 3.341 Clc1ccc(CN(Cc2ccc(Cl)cc2)c3n[nH]nn3)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CN(Cc2ccc(cc2)Cl)c3n[nH]nn3)Cl
Canonical SMILES CACTVS 3.341 Clc1ccc(CN(Cc2ccc(Cl)cc2)c3n[nH]nn3)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CN(Cc2ccc(cc2)Cl)c3n[nH]nn3)Cl

IUPAC InChI

InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-22(15-18-20-21-19-15)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2,(H,18,19,20,21)

IUPAC InChI key

UOUXILZUBDIWQU-UHFFFAOYSA-N
CBT

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned