BioLiP

PDB

BioLiP

PDB CCD ID:

N2E

Number of entries in BioLiP:

Chemical formula:

C23 H18 F N7 O2

InChI:

InChI=1S/C23H18FN7O2/c1-12-5-4-8-25-19(12)15-10-26-23-29-21(30-31(23)11-15)17-9-16(6-7-18(17)24)28-22(32)20-13(2)27-14(3)33-20/h4-11H,1-3H3,(H,28,32)

InChIKey:

GNVVPYCWVLCWKV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cccnc1c2cnc3nc(nn3c2)c4cc(ccc4F)NC(=O)c5c(nc(o5)C)C
CACTVS 3.385	Cc1oc(c(C)n1)C(=O)Nc2ccc(F)c(c2)c3nn4cc(cnc4n3)c5ncccc5C

Name:

~{N}-[4-fluoranyl-3-[6-(3-methylpyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

ChEMBL:

CHEMBL4748352

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).