Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

P6X : Summary

Code

P6X

One-letter code

X

Molecule name

3-{[(3,4-dichlorophenyl)methyl]sulfanyl}-1,2,4-triazin-5-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[(3,4-dichlorophenyl)methyl]sulfanyl}-1,2,4-triazin-5-ol
OpenEye OEToolkits 2.0.7 3-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazin-5-ol

Formula

C10 H7 Cl2 N3 O S

Formal charge

0

Molecular weight

288.153 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1nc(SCc2ccc(Cl)c(Cl)c2)nnc1
SMILES CACTVS 3.385 Oc1cnnc(SCc2ccc(Cl)c(Cl)c2)n1
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1CSc2nc(cnn2)O)Cl)Cl
Canonical SMILES CACTVS 3.385 Oc1cnnc(SCc2ccc(Cl)c(Cl)c2)n1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1CSc2nc(cnn2)O)Cl)Cl

IUPAC InChI

InChI=1S/C10H7Cl2N3OS/c11-7-2-1-6(3-8(7)12)5-17-10-14-9(16)4-13-15-10/h1-4H,5H2,(H,14,15,16)

IUPAC InChI key

CFRWHJMZZQCDAT-UHFFFAOYSA-N
P6X

wwPDB Information

Atom count

24 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-05

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned