Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

WHI : Summary

Code

WHI

One-letter code

X

Molecule name

6-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
OpenEye OEToolkits 2.0.7 6-[(4-chlorophenyl)methylsulfanylmethyl]-2-sulfanylidene-1~{H}-pyrimidin-4-one

Formula

C12 H11 Cl N2 O S2

Formal charge

0

Molecular weight

298.812 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=C1NC(CSCc2ccc(Cl)cc2)=CC(=O)N1
SMILES CACTVS 3.385 Clc1ccc(CSCC2=CC(=O)NC(=S)N2)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CSCC2=CC(=O)NC(=S)N2)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(CSCC2=CC(=O)NC(=S)N2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CSCC2=CC(=O)NC(=S)N2)Cl

IUPAC InChI

InChI=1S/C12H11ClN2OS2/c13-9-3-1-8(2-4-9)6-18-7-10-5-11(16)15-12(17)14-10/h1-5H,6-7H2,(H2,14,15,16,17)

IUPAC InChI key

CGTVYNNKSPPIRD-UHFFFAOYSA-N
WHI

wwPDB Information

Atom count

29 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-12

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned