BioLiP

PDB

BioLiP

PDB CCD ID:

XW3

Number of entries in BioLiP:

Chemical formula:

C24 H22 Cl F N6 O3

InChI:

InChI=1S/C24H22ClFN6O3/c1-28-24-30-9-14-7-17(16-5-4-13(8-18(16)25)21-19(26)3-2-6-29-21)23(33)32(22(14)31-24)10-20-34-11-15(27)12-35-20/h2-9,15,20H,10-12,27H2,1H3,(H,28,30,31)/t15-,20-

InChIKey:

QKNBRNSGPNCARD-SGNKCFNYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5ncccc5F
OpenEye OEToolkits 2.0.7	CNc1ncc2c(n1)N(C(=O)C(=C2)c3ccc(cc3Cl)c4c(cccn4)F)CC5OCC(CO5)N
CACTVS 3.385	CNc1ncc2C=C(C(=O)N(C[C@H]3OC[C@H](N)CO3)c2n1)c4ccc(cc4Cl)c5ncccc5F

Name:

8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-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).