BioLiP

PDB

BioLiP

PDB CCD ID:

THI

Number of entries in BioLiP:

Chemical formula:

C16 H13 N O S

InChI:

InChI=1S/C16H13NOS/c18-15-13-8-4-5-9-14(13)16(17(15)10-11-19-16)12-6-2-1-3-7-12/h1-9H,10-11H2/t16-/m0/s1

InChIKey:

CTGFADZNCCTVMP-INIZCTEOSA-N

SMILES:

Software	SMILES
CACTVS 3.341	O=C1N2CCS[C]2(c3ccccc3)c4ccccc14
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C23c4ccccc4C(=O)N2CCS3
OpenEye OEToolkits 1.5.0	c1ccc(cc1)[C@]23c4ccccc4C(=O)N2CCS3
CACTVS 3.341	O=C1N2CCS[C@@]2(c3ccccc3)c4ccccc14
ACDLabs 10.04	O=C2c1c(cccc1)C3(SCCN23)c4ccccc4

Name:

THIAZOLO-3-PHENYLISOINDOL-1-ONE

ChEMBL:

CHEMBL310070

ZINC:

ZINC000002020188

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).