Chemical Components in the PDB

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BXR : Summary

Code

BXR

One-letter code

X

Molecule name

2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethanamine
OpenEye OEToolkits 1.7.2 2-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]ethanamine

Formula

C9 H10 Cl N5

Formal charge

0

Molecular weight

223.662 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(c(cc1)n2nnnc2)CCN
SMILES CACTVS 3.370 NCCc1cc(Cl)ccc1n2cnnn2
SMILES OpenEye OEToolkits 1.7.2 c1cc(c(cc1Cl)CCN)n2cnnn2
Canonical SMILES CACTVS 3.370 NCCc1cc(Cl)ccc1n2cnnn2
Canonical SMILES OpenEye OEToolkits 1.7.2 c1cc(c(cc1Cl)CCN)n2cnnn2

IUPAC InChI

InChI=1S/C9H10ClN5/c10-8-1-2-9(7(5-8)3-4-11)15-6-12-13-14-15/h1-2,5-6H,3-4,11H2

IUPAC InChI key

VMVXFDLIHIAWEH-UHFFFAOYSA-N

Is part of

O61
BXR

wwPDB Information

Atom count

25 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-25

Last modified at

2012-04-06

Status

Released

Obsoleted

Not Assigned