BioLiP

PDB

BioLiP

PDB CCD ID:

YIX

Number of entries in BioLiP:

Chemical formula:

C19 H23 N5 O S

InChI:

InChI=1S/C19H23N5OS/c1-4-20-19(25)21-11-14-7-5-6-8-16(14)26-15-9-10-17-22-23-18(13(2)3)24(17)12-15/h5-10,12-13H,4,11H2,1-3H3,(H2,20,21,25)

InChIKey:

PHHKWHBPRKFKKF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NCC)NCc3ccccc3Sc1cn2c(nnc2cc1)C(C)C
OpenEye OEToolkits 1.7.2	CCNC(=O)NCc1ccccc1Sc2ccc3nnc(n3c2)C(C)C
CACTVS 3.370	CCNC(=O)NCc1ccccc1Sc2ccc3nnc(C(C)C)n3c2

Name:

1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea;
CE-159167

ChEMBL:

CHEMBL1938764

ZINC:

ZINC000003986364

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).