BioLiP

PDB

BioLiP

PDB CCD ID:

INR

Number of entries in BioLiP:

Chemical formula:

C16 H10 N2 O5 S

InChI:

InChI=1S/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,17H,(H,18,20)(H,21,22,23)/b14-13-

InChIKey:

IHBOEHLUIBMBMY-YPKPFQOOSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=S(=O)(O)c1cc\2c(cc1)NC(=O)C/2=C4\C(=O)c3ccccc3N4
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)C(=O)C(=C3c4cc(ccc4NC3=O)S(=O)(=O)O)N2
CACTVS 3.341	O[S](=O)(=O)c1ccc2NC(=O)C(=C3Nc4ccccc4C3=O)c2c1
CACTVS 3.341	O[S](=O)(=O)c1ccc2NC(=O)\C(=C3/Nc4ccccc4C3=O)c2c1
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)C(=O)/C(=C/3\c4cc(ccc4NC3=O)S(=O)(=O)O)/N2

Name:

2',3-DIOXO-1,1',2',3-TETRAHYDRO-2,3'-BIINDOLE-5'-SULFONIC ACID;
INDIRUBIN-5-SULPHONATE

ChEMBL:

CHEMBL1208600

DrugBank:

DB02519

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).