BioLiP

PDB

BioLiP

PDB CCD ID:

JY6

Number of entries in BioLiP:

Chemical formula:

C16 H10 N2 O2

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-

InChIKey:

CRDNMYFJWFXOCH-YPKPFQOOSA-N

SMILES:

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

Name:

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

ChEMBL:

CHEMBL1276127

ZINC:

ZINC000018825333

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).