BioLiP

PDB

BioLiP

PDB CCD ID:

J9U

Number of entries in BioLiP:

Chemical formula:

C21 H21 F2 N5 O

InChI:

InChI=1S/C21H21F2N5O/c1-12-20-16(6-8-28(12)11-14-5-7-25-27(14)2)17(10-19(26-20)21(24)29)15-4-3-13(22)9-18(15)23/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H2,24,29)/t12-/m1/s1

InChIKey:

JPQHCBORHNWOOF-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1N(CCc2c1nc(cc2c3ccc(F)cc3F)C(N)=O)Cc4ccnn4C
OpenEye OEToolkits 2.0.7	CC1c2c(c(cc(n2)C(=O)N)c3ccc(cc3F)F)CCN1Cc4ccnn4C
OpenEye OEToolkits 2.0.7	C[C@@H]1c2c(c(cc(n2)C(=O)N)c3ccc(cc3F)F)CCN1Cc4ccnn4C
CACTVS 3.385	C[CH]1N(CCc2c1nc(cc2c3ccc(F)cc3F)C(N)=O)Cc4ccnn4C

Name:

(8~{R})-4-[2,4-bis(fluoranyl)phenyl]-8-methyl-7-[(2-methylpyrazol-3-yl)methyl]-6,8-dihydro-5~{H}-1,7-naphthyridine-2-carboxamide

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).