BioLiP

PDB

BioLiP

PDB CCD ID:

Z50

Number of entries in BioLiP:

Chemical formula:

C16 H22 N4 O2 S2

InChI:

InChI=1S/C16H22N4O2S2/c1-12-9-20(19-18-12)15-7-13(10-23-4-2-16(21)22)6-14(8-15)11-24-5-3-17/h6-9H,2-5,10-11,17H2,1H3,(H,21,22)

InChIKey:

PPTSONMLFVJRDH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cn(nn1)c2cc(cc(c2)CSCCN)CSCCC(=O)O
CACTVS 3.385	Cc1cn(nn1)c2cc(CSCCN)cc(CSCCC(O)=O)c2

Name:

3-{[(3-{[(2-aminoethyl)sulfanyl]methyl}-5-(4-methyl-1H-1,2,3-triazol-1-yl)phenyl)methyl]sulfanyl}propanoic acid;
3-[[3-(2-azanylethylsulfanylmethyl)-5-(4-methyl-1,2,3-triazol-1-yl)phenyl]methylsulfanyl]propanoic acid

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).