BioLiP

PDB

BioLiP

PDB CCD ID:

34L

Number of entries in BioLiP:

Chemical formula:

C13 H8 N4 O S

InChI:

InChI=1S/C13H8N4OS/c18-13-8(3-7-4-14-5-15-7)11-9(17-13)1-2-10-12(11)19-6-16-10/h1-6H,(H,14,15)(H,17,18)/b8-3-

InChIKey:

VFBGXTUGODTSPK-BAQGIRSFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc2c(c3c1ncs3)C(=Cc4cnc[nH]4)C(=O)N2
ACDLabs 12.01	O=C\1Nc4c(C/1=C\c2cncn2)c3scnc3cc4
OpenEye OEToolkits 1.7.6	c1cc2c(c3c1ncs3)/C(=C/c4cnc[nH]4)/C(=O)N2
CACTVS 3.385	O=C1Nc2ccc3ncsc3c2C1=Cc4[nH]cnc4
CACTVS 3.385	O=C1Nc2ccc3ncsc3c2/C1=C/c4[nH]cnc4

Name:

(8Z)-8-(1H-imidazol-5-ylmethylidene)-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one

ChEMBL:

CHEMBL235641

ZINC:

ZINC000004908387

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).