BioLiP

PDB

BioLiP

PDB CCD ID:

P6X

Number of entries in BioLiP:

Chemical formula:

C10 H7 Cl2 N3 O S

InChI:

InChI=1S/C10H7Cl2N3OS/c11-7-2-1-6(3-8(7)12)5-17-10-14-9(16)4-13-15-10/h1-4H,5H2,(H,14,15,16)

InChIKey:

CFRWHJMZZQCDAT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Oc1nc(SCc2ccc(Cl)c(Cl)c2)nnc1
CACTVS 3.385	Oc1cnnc(SCc2ccc(Cl)c(Cl)c2)n1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1CSc2nc(cnn2)O)Cl)Cl

Name:

3-{[(3,4-dichlorophenyl)methyl]sulfanyl}-1,2,4-triazin-5-ol

ZINC:

ZINC000001281245

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).