Chemical Components in the PDB

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J88 : Summary

Code

J88

One-letter code

X

Molecule name

(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime

Systematic names

ProgramVersionName
ACDLabs 10.04 (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime
OpenEye OEToolkits 1.5.0 (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-hydroxyimino-4-phenyl-indol-2-one

Formula

C23 H17 F N2 O4

Formal charge

0

Molecular weight

404.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3C(=N\O)/c2c(c1ccccc1)cccc2N3Cc5cc(F)cc4c5OCOC4
SMILES CACTVS 3.341 ON=C1C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc(c5ccccc5)c14
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2cccc3c2C(=NO)C(=O)N3Cc4cc(cc5c4OCOC5)F
Canonical SMILES CACTVS 3.341 O\N=C1/C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc(c5ccccc5)c14
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2cccc3c2/C(=N/O)/C(=O)N3Cc4cc(cc5c4OCOC5)F

IUPAC InChI

InChI=1S/C23H17FN2O4/c24-17-9-15(22-16(10-17)12-29-13-30-22)11-26-19-8-4-7-18(14-5-2-1-3-6-14)20(19)21(25-28)23(26)27/h1-10,28H,11-13H2/b25-21-

IUPAC InChI key

SZYREAUDQRVVLV-DAFNUICNSA-N
J88

wwPDB Information

Atom count

47 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned