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Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
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WZ0 : Summary

Code

WZ0

One-letter code

X

Molecule name

coumaphos

Systematic names

ProgramVersionName
ACDLabs 12.01 O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl phosphorothioate
OpenEye OEToolkits 2.0.7 3-chloranyl-7-diethoxyphosphinothioyloxy-4-methyl-chromen-2-one

Formula

C14 H16 Cl O5 P S

Formal charge

0

Molecular weight

362.766 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C
SMILES CACTVS 3.385 CCO[P](=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2c1)C
SMILES OpenEye OEToolkits 2.0.7 CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(=C2C)Cl
Canonical SMILES CACTVS 3.385 CCO[P](=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2c1)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(=C2C)Cl

IUPAC InChI

InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3

IUPAC InChI key

BXNANOICGRISHX-UHFFFAOYSA-N
WZ0

wwPDB Information

Atom count

38 (22 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