Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

JAV : Summary

Code

JAV

One-letter code

X

Molecule name

4-fluoro-N'-[(3-hydroxyphenyl)sulfonyl]-5-methyl[1,1'-biphenyl]-3-carbohydrazide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-fluoro-N'-[(3-hydroxyphenyl)sulfonyl]-5-methyl[1,1'-biphenyl]-3-carbohydrazide
OpenEye OEToolkits 2.0.6 2-fluoranyl-~{N}'-(3-hydroxyphenyl)sulfonyl-3-methyl-5-phenyl-benzohydrazide

Formula

C20 H17 F N2 O4 S

Formal charge

0

Molecular weight

400.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc(ccc1)O)S(NNC(c2cc(cc(C)c2F)c3ccccc3)=O)(=O)=O
SMILES CACTVS 3.385 Cc1cc(cc(C(=O)NN[S](=O)(=O)c2cccc(O)c2)c1F)c3ccccc3
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2cccc(c2)O)c3ccccc3
Canonical SMILES CACTVS 3.385 Cc1cc(cc(C(=O)NN[S](=O)(=O)c2cccc(O)c2)c1F)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2cccc(c2)O)c3ccccc3

IUPAC InChI

InChI=1S/C20H17FN2O4S/c1-13-10-15(14-6-3-2-4-7-14)11-18(19(13)21)20(25)22-23-28(26,27)17-9-5-8-16(24)12-17/h2-12,23-24H,1H3,(H,22,25)

IUPAC InChI key

KVJFJJXCBRSCDY-UHFFFAOYSA-N
JAV

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-28

Last modified at

2019-12-20

Status

Released

Obsoleted

Not Assigned