BioLiP

PDB

BioLiP

PDB CCD ID:

SQ8

Number of entries in BioLiP:

Chemical formula:

C25 H23 Cl F N5 O3

InChI:

InChI=1S/C25H23ClFN5O3/c1-29-22-9-21-15(10-31-22)7-18(25(33)32(21)11-23-34-12-16(28)13-35-23)17-5-4-14(8-19(17)26)24-20(27)3-2-6-30-24/h2-10,16,23H,11-13,28H2,1H3,(H,29,31)/t16-,23-

InChIKey:

KTACUAZSJJIUKD-QXONSOMPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNc1cc2c(cn1)C=C(C(=O)N2CC3OCC(CO3)N)c4ccc(cc4Cl)c5c(cccn5)F
CACTVS 3.385	CNc1cc2N(C[CH]3OC[CH](N)CO3)C(=O)C(=Cc2cn1)c4ccc(cc4Cl)c5ncccc5F
CACTVS 3.385	CNc1cc2N(C[C@H]3OC[C@H](N)CO3)C(=O)C(=Cc2cn1)c4ccc(cc4Cl)c5ncccc5F

Name:

1-[(5-azanyl-1,3-dioxan-2-yl)methyl]-3-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-7-(methylamino)-1,6-naphthyridin-2-one

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).