BioLiP

PDB

BioLiP

PDB CCD ID:

O1E

Number of entries in BioLiP:

Chemical formula:

C13 H14 N4 S

InChI:

InChI=1S/C13H14N4S/c1-2-12-16-17-13(18-12)15-8-9-3-4-11-10(7-9)5-6-14-11/h3-7,14H,2,8H2,1H3,(H,15,17)

InChIKey:

UEBXWPXCTRZFCZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1sc(NCc2ccc3[nH]ccc3c2)nn1
OpenEye OEToolkits 2.0.7	CCc1nnc(s1)NCc2ccc3c(c2)cc[nH]3

Name:

5-Ethyl-N-(1H-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine;
5-ethyl-~{N}-(1~{H}-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine

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).