Chemical Components in the PDB

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6J5 : Summary

Code

6J5

One-letter code

X

Molecule name

5-[(2-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 5-[(2-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole

Formula

C8 H7 Cl N4 O

Formal charge

0

Molecular weight

210.62 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1ccccc1OCc2[nH]nnn2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)OCc2[nH]nnn2)Cl
Canonical SMILES CACTVS 3.385 Clc1ccccc1OCc2[nH]nnn2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)OCc2[nH]nnn2)Cl

IUPAC InChI

InChI=1S/C8H7ClN4O/c9-6-3-1-2-4-7(6)14-5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)

IUPAC InChI key

QXXWYYZZLHSBJK-UHFFFAOYSA-N
6J5

wwPDB Information

Atom count

21 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-29

Last modified at

2016-02-26

Status

Released

Obsoleted

Not Assigned