BioLiP

PDB

BioLiP

PDB CCD ID:

3RC

Number of entries in BioLiP:

Chemical formula:

C16 H13 N5

InChI:

InChI=1S/C16H13N5/c1-2-5-12(6-3-1)10-21-11-15(19-20-21)14-9-18-16-13(14)7-4-8-17-16/h1-9,11H,10H2,(H,17,18)

InChIKey:

ZTBIRAQXLAIYLL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)Cn2cc(nn2)c3c[nH]c4c3cccn4
CACTVS 3.370	C(n1cc(nn1)c2c[nH]c3ncccc23)c4ccccc4
ACDLabs 12.01	n1nn(cc1c3c2cccnc2nc3)Cc4ccccc4

Name:

3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

ZINC:

ZINC000066166983

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).