Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

WYW : Summary

Code

WYW

One-letter code

X

Molecule name

triazophos

Synonyms

O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) phosphorothioate

Systematic names

ProgramVersionName
ACDLabs 12.01 O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) phosphorothioate
OpenEye OEToolkits 2.0.7 diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-$l^{5}-phosphane

Formula

C12 H16 N3 O3 P S

Formal charge

0

Molecular weight

313.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCOP(=S)(OCC)Oc1ncn(n1)c1ccccc1
SMILES CACTVS 3.385 CCO[P](=S)(OCC)Oc1ncn(n1)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2
Canonical SMILES CACTVS 3.385 CCO[P](=S)(OCC)Oc1ncn(n1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2

IUPAC InChI

InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3

IUPAC InChI key

AMFGTOFWMRQMEM-UHFFFAOYSA-N
WYW

wwPDB Information

Atom count

36 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-24

Last modified at

2023-10-20

Status

Released

Obsoleted

Not Assigned