BioLiP

PDB

BioLiP

PDB CCD ID:

74N

Number of entries in BioLiP:

Chemical formula:

C23 H21 N7 O

InChI:

InChI=1S/C23H21N7O/c1-30-22(23(11-12-23)16-5-3-2-4-6-16)28-21(29-30)17-13-26-19(24)18(27-17)14-7-9-15(10-8-14)20(25)31/h2-10,13H,11-12H2,1H3,(H2,24,26)(H2,25,31)

InChIKey:

OASVVQQPBXNNOH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5ccc(cc5)C(N)=O
OpenEye OEToolkits 2.0.5	Cn1c(nc(n1)c2cnc(c(n2)c3ccc(cc3)C(=O)N)N)C4(CC4)c5ccccc5

Name:

4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]benzamide

ChEMBL:

CHEMBL4091680

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).