Chemical Components in the PDB

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JY6 : Summary

Code

JY6

One-letter code

X

Molecule name

(3~{Z})-3-(3-oxidanylidene-1~{H}-indol-2-ylidene)-1~{H}-indol-2-one

Synonyms

indirubin

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{Z})-3-(3-oxidanylidene-1~{H}-indol-2-ylidene)-1~{H}-indol-2-one

Formula

C16 H10 N2 O2

Formal charge

0

Molecular weight

262.263 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1Nc2ccccc2C1=C3Nc4ccccc4C3=O
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=C3C(=O)c4ccccc4N3)C(=O)N2
Canonical SMILES CACTVS 3.385 O=C1Nc2ccccc2\C1=C/3Nc4ccccc4C/3=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)/C(=C/3\C(=O)c4ccccc4N3)/C(=O)N2

IUPAC InChI

InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13-

IUPAC InChI key

CRDNMYFJWFXOCH-YPKPFQOOSA-N
JY6

wwPDB Information

Atom count

30 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-16

Last modified at

2022-11-18

Status

Released

Obsoleted

Not Assigned