BioLiP

PDB

BioLiP

PDB CCD ID:

N8Q

Number of entries in BioLiP:

Chemical formula:

C12 H14 N4 O S

InChI:

InChI=1S/C12H14N4OS/c18-12-15-14-11(9-3-1-5-13-7-9)16(12)8-10-4-2-6-17-10/h1,3,5,7,10H,2,4,6,8H2,(H,15,18)/t10-/m0/s1

InChIKey:

UPESTZWCQNGAJI-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	S=C1NN=C(N1C[C@@H]2CCCO2)c3cccnc3
OpenEye OEToolkits 2.0.7	c1cc(cnc1)C2=NNC(=S)N2C[C@@H]3CCCO3
CACTVS 3.385	S=C1NN=C(N1C[CH]2CCCO2)c3cccnc3
OpenEye OEToolkits 2.0.7	c1cc(cnc1)C2=NNC(=S)N2CC3CCCO3

Name:

4-[[(2~{S})-oxolan-2-yl]methyl]-3-pyridin-3-yl-1~{H}-1,2,4-triazole-5-thione

ZINC:

ZINC000006926613

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).