BioLiP

PDB

BioLiP

PDB CCD ID:

74Q

Number of entries in BioLiP:

Chemical formula:

C22 H19 N9

InChI:

InChI=1S/C22H19N9/c1-30-21(22(11-12-22)14-7-3-2-4-8-14)26-19(28-30)16-13-24-18(23)20(25-16)31-17-10-6-5-9-15(17)27-29-31/h2-10,13H,11-12H2,1H3,(H2,23,24)

InChIKey:

XOIZTLBSABIUDC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5nnc6ccccc56
OpenEye OEToolkits 2.0.5	Cn1c(nc(n1)c2cnc(c(n2)n3c4ccccc4nn3)N)C5(CC5)c6ccccc6

Name:

3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine

ChEMBL:

CHEMBL4061634

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).