BioLiP

PDB

BioLiP

PDB CCD ID:

5SZ

Number of entries in BioLiP:

Chemical formula:

C20 H15 F N6 O2

InChI:

InChI=1S/C20H15FN6O2/c1-11-8-17(29-25-11)13-9-15(21)19-24-23-18(27(19)10-13)12(2)26-7-5-16-14(20(26)28)4-3-6-22-16/h3-10,12H,1-2H3/t12-/m1/s1

InChIKey:

MUXVJMKIENAXGE-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	Cc1cc(on1)c2cc(c3nnc(n3c2)C(C)N4C=Cc5c(cccn5)C4=O)F
OpenEye OEToolkits 2.0.4	Cc1cc(on1)c2cc(c3nnc(n3c2)[C@@H](C)N4C=Cc5c(cccn5)C4=O)F
CACTVS 3.385	C[CH](N1C=Cc2ncccc2C1=O)c3nnc4n3cc(cc4F)c5onc(C)c5
CACTVS 3.385	C[C@@H](N1C=Cc2ncccc2C1=O)c3nnc4n3cc(cc4F)c5onc(C)c5

Name:

6-[(1~{R})-1-[8-fluoranyl-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one

ChEMBL:

CHEMBL3786495

ZINC:

ZINC000139906557

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).