Chemical Components in the PDB

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TBQ : Summary

Code

TBQ

One-letter code

X

Molecule name

(3~{R})-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol

Synonyms

(R)-tebuconazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 (3~{R})-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol

Formula

C16 H22 Cl N3 O

Formal charge

0

Molecular weight

307.818 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)[C](O)(CCc1ccc(Cl)cc1)Cn2cncn2
SMILES OpenEye OEToolkits 2.0.4 CC(C)(C)C(CCc1ccc(cc1)Cl)(Cn2cncn2)O
Canonical SMILES CACTVS 3.385 CC(C)(C)[C@](O)(CCc1ccc(Cl)cc1)Cn2cncn2
Canonical SMILES OpenEye OEToolkits 2.0.4 CC(C)(C)[C@](CCc1ccc(cc1)Cl)(Cn2cncn2)O

IUPAC InChI

InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/t16-/m0/s1

IUPAC InChI key

PXMNMQRDXWABCY-INIZCTEOSA-N
TBQ

wwPDB Information

Atom count

43 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-20

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned