BioLiP

PDB

BioLiP

PDB CCD ID:

36P

Number of entries in BioLiP:

Chemical formula:

C16 H12 N2 O S2

InChI:

InChI=1S/C16H12N2OS2/c19-16(18-7-5-11-3-1-2-4-14(11)18)13-10-21-15(17-13)12-6-8-20-9-12/h1-4,6,8-10H,5,7H2

InChIKey:

IJYXCHGILIEIHU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)CCN2C(=O)c3csc(n3)c4ccsc4
CACTVS 3.385	O=C(N1CCc2ccccc12)c3csc(n3)c4cscc4
ACDLabs 12.01	O=C(c1nc(sc1)c2cscc2)N4c3ccccc3CC4

Name:

2,3-dihydroindol-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone

ZINC:

ZINC000008429509

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).