Chemical Components in the PDB

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VFN : Summary

Code

VFN

One-letter code

X

Molecule name

~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]ethanamide

Formula

C19 H16 Cl N5 O2 S

Formal charge

0

Molecular weight

413.881 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#N)Cc3nnc(o3)N)Cl
Canonical SMILES CACTVS 3.385 Nc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#N)Cc3nnc(o3)N)Cl

IUPAC InChI

InChI=1S/C19H16ClN5O2S/c20-15-3-1-2-4-16(15)28-12-18(26)25(11-17-23-24-19(22)27-17)10-14-7-5-13(9-21)6-8-14/h1-8H,10-12H2,(H2,22,24)

IUPAC InChI key

DDHNQWBEECYOFY-UHFFFAOYSA-N
VFN

wwPDB Information

Atom count

44 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-18

Last modified at

2021-10-08

Status

Released

Obsoleted

Not Assigned