Chemical Components in the PDB

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78W : Summary

Code

78W

One-letter code

X

Molecule name

2-oxidanylidenepropyl ~{N}-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-~{N}'-(4-chlorophenyl)carbamimidothioate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 2-oxidanylidenepropyl ~{N}-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-~{N}'-(4-chlorophenyl)carbamimidothioate

Formula

C17 H13 Cl2 F N2 O2 S

Formal charge

0

Molecular weight

399.267 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)CSC(NC(=O)c1c(F)cccc1Cl)=Nc2ccc(Cl)cc2
SMILES OpenEye OEToolkits 2.0.5 CC(=O)CSC(=Nc1ccc(cc1)Cl)NC(=O)c2c(cccc2Cl)F
Canonical SMILES CACTVS 3.385 CC(=O)CSC(NC(=O)c1c(F)cccc1Cl)=Nc2ccc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 2.0.5 CC(=O)CS/C(=N/c1ccc(cc1)Cl)/NC(=O)c2c(cccc2Cl)F

IUPAC InChI

InChI=1S/C17H13Cl2FN2O2S/c1-10(23)9-25-17(21-12-7-5-11(18)6-8-12)22-16(24)15-13(19)3-2-4-14(15)20/h2-8H,9H2,1H3,(H,21,22,24)

IUPAC InChI key

WKKVCWKOLYDIGO-UHFFFAOYSA-N
78W

wwPDB Information

Atom count

38 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-14

Last modified at

2016-10-14

Status

Released

Obsoleted

Not Assigned