BioLiP

PDB

BioLiP

PDB CCD ID:

2JX

Number of entries in BioLiP:

Chemical formula:

C10 H9 N3 O2 S

InChI:

InChI=1S/C10H9N3O2S/c16-10-11-9(12-13-10)8-5-14-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H2,11,12,13,16)/t8-/m0/s1

InChIKey:

WDUGNJIRKJHDNF-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	S=C1NN=C(N1)[C@@H]2COc3ccccc3O2
CACTVS 3.385	S=C1NN=C(N1)[CH]2COc3ccccc3O2
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)OC[C@H](O2)C3=NNC(=S)N3
ACDLabs 12.01	S=C1NN=C(N1)C2Oc3ccccc3OC2
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)OCC(O2)C3=NNC(=S)N3

Name:

5-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione

ZINC:

ZINC000013556312

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).