BioLiP

PDB

BioLiP

PDB CCD ID:

STS

Number of entries in BioLiP:

Chemical formula:

C15 H16 N3 S

InChI:

InChI=1S/C15H15N3S/c19-10-12(8-11-4-2-1-3-5-11)15-17-13-6-7-16-9-14(13)18-15/h1-7,9,12,19H,8,10H2,(H,17,18)/p+1/t12-/m1/s1

InChIKey:

DCUCDCAIOMIBEA-GFCCVEGCSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C[C@H](CS)c2[nH]c3cc[nH+]cc3n2
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CC(CS)c2[nH]c3cc[nH+]cc3n2
ACDLabs 10.04	SCC(c2nc1c[nH+]ccc1n2)Cc3ccccc3
CACTVS 3.341	SC[CH](Cc1ccccc1)c2[nH]c3cc[nH+]cc3n2
CACTVS 3.341	SC[C@@H](Cc1ccccc1)c2[nH]c3cc[nH+]cc3n2

Name:

2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRIDIN-5-IUM

DrugBank:

DB08575

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).