Chemical Components in the PDB

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VFE : Summary

Code

VFE

One-letter code

X

Molecule name

2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methyl-ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-~{N}-methyl-ethanamide

Formula

C20 H20 Cl N5 O2 S

Formal charge

0

Molecular weight

429.923 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNC(=O)CN(Cc1ccc(cc1)n2cncn2)C(=O)CSc3ccccc3Cl
SMILES OpenEye OEToolkits 2.0.7 CNC(=O)CN(Cc1ccc(cc1)n2cncn2)C(=O)CSc3ccccc3Cl
Canonical SMILES CACTVS 3.385 CNC(=O)CN(Cc1ccc(cc1)n2cncn2)C(=O)CSc3ccccc3Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 CNC(=O)CN(Cc1ccc(cc1)n2cncn2)C(=O)CSc3ccccc3Cl

IUPAC InChI

InChI=1S/C20H20ClN5O2S/c1-22-19(27)11-25(20(28)12-29-18-5-3-2-4-17(18)21)10-15-6-8-16(9-7-15)26-14-23-13-24-26/h2-9,13-14H,10-12H2,1H3,(H,22,27)

IUPAC InChI key

NVGPCILMXWWONB-UHFFFAOYSA-N
VFE

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-14

Last modified at

2021-10-01

Status

Released

Obsoleted

Not Assigned