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B1J : Summary

Code

B1J

One-letter code

X

Molecule name

[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methanol

Formula

C9 H8 Cl N3 O

Formal charge

0

Molecular weight

209.632 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OCc1cn(nn1)c2ccc(Cl)cc2
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1n2cc(nn2)CO)Cl
Canonical SMILES CACTVS 3.385 OCc1cn(nn1)c2ccc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1n2cc(nn2)CO)Cl

IUPAC InChI

InChI=1S/C9H8ClN3O/c10-7-1-3-9(4-2-7)13-5-8(6-14)11-12-13/h1-5,14H,6H2

IUPAC InChI key

CAHIFLPAMJOAGI-UHFFFAOYSA-N
B1J

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-28

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned