Chemical Components in the PDB

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5L9 : Summary

Code

5L9

One-letter code

X

Molecule name

(2~{S})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

Synonyms

S-desthio-prothioconazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 (2~{S})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

Formula

C14 H15 Cl2 N3 O

Formal charge

0

Molecular weight

312.194 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[C](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3
SMILES OpenEye OEToolkits 2.0.4 c1ccc(c(c1)CC(Cn2cncn2)(C3(CC3)Cl)O)Cl
Canonical SMILES CACTVS 3.385 O[C@](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3
Canonical SMILES OpenEye OEToolkits 2.0.4 c1ccc(c(c1)C[C@](Cn2cncn2)(C3(CC3)Cl)O)Cl

IUPAC InChI

InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2/t14-/m0/s1

IUPAC InChI key

HHUQPWODPBDTLI-AWEZNQCLSA-N
5L9

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-19

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned