BioLiP

PDB

BioLiP

PDB CCD ID:

819

Number of entries in BioLiP:

Chemical formula:

C21 H24 N4 O4 S

InChI:

InChI=1S/C21H24N4O4S/c1-4-29-21(28)22-11-13-5-7-14(8-6-13)25-19(23-24-20(25)30)16-9-15(12(2)3)17(26)10-18(16)27/h5-10,12,26-27H,4,11H2,1-3H3,(H,22,28)(H,24,30)

InChIKey:

VVLULBZUIUWMQM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCOC(=O)NCc1ccc(cc1)n2c(nnc2S)c3cc(c(cc3O)O)C(C)C
ACDLabs 10.04	O=C(OCC)NCc3ccc(n1c(nnc1S)c2cc(c(O)cc2O)C(C)C)cc3
CACTVS 3.341	CCOC(=O)NCc1ccc(cc1)n2c(S)nnc2c3cc(C(C)C)c(O)cc3O

Name:

ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate

ZINC:

ZINC000036966110

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).