BioLiP

PDB

BioLiP

PDB CCD ID:

EY1

Number of entries in BioLiP:

Chemical formula:

C20 H24 N4 O S

InChI:

InChI=1S/C20H24N4OS/c25-18(11-26-19-21-12-22-24-19)23-17-3-1-16(2-4-17)20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,12-15H,5-11H2,(H,23,25)(H,21,22,24)/t13-,14+,15-,20-

InChIKey:

UUKXOVBCMOZQNC-PVGDPBLGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(CSc1[nH]cnn1)Nc2ccc(cc2)C34CC5CC(CC(C5)C3)C4
ACDLabs 12.01	c1cc(ccc1C24CC3CC(CC(C2)C3)C4)NC(=O)CSc5nncn5
OpenEye OEToolkits 2.0.6	c1cc(ccc1C23CC4CC(C2)CC(C4)C3)NC(=O)CSc5[nH]cnn5

Name:

2-[(4H-1,2,4-triazol-3-yl)sulfanyl]-N-{4-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]phenyl}acetamide

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).