Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

FCV : Summary

Code

FCV

One-letter code

X

Molecule name

3-fluoro-N'-[(2-fluorophenyl)sulfonyl]-5-(pyridin-2-yl)benzohydrazide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-fluoro-N'-[(2-fluorophenyl)sulfonyl]-5-(pyridin-2-yl)benzohydrazide
OpenEye OEToolkits 2.0.6 3-fluoranyl-~{N}'-(2-fluorophenyl)sulfonyl-5-pyridin-2-yl-benzohydrazide

Formula

C18 H13 F2 N3 O3 S

Formal charge

0

Molecular weight

389.376 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3ccnc(c2cc(C(=O)NNS(c1ccccc1F)(=O)=O)cc(c2)F)c3
SMILES CACTVS 3.385 Fc1cc(cc(c1)c2ccccn2)C(=O)NN[S](=O)(=O)c3ccccc3F
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)F)S(=O)(=O)NNC(=O)c2cc(cc(c2)F)c3ccccn3
Canonical SMILES CACTVS 3.385 Fc1cc(cc(c1)c2ccccn2)C(=O)NN[S](=O)(=O)c3ccccc3F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)F)S(=O)(=O)NNC(=O)c2cc(cc(c2)F)c3ccccn3

IUPAC InChI

InChI=1S/C18H13F2N3O3S/c19-14-10-12(16-6-3-4-8-21-16)9-13(11-14)18(24)22-23-27(25,26)17-7-2-1-5-15(17)20/h1-11,23H,(H,22,24)

IUPAC InChI key

QLXULUNLCRKWRD-UHFFFAOYSA-N
FCV

wwPDB Information

Atom count

40 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-23

Last modified at

2018-07-27

Status

Released

Obsoleted

Not Assigned