BioLiP

PDB

BioLiP

PDB CCD ID:

NB5

Number of entries in BioLiP:

Chemical formula:

C26 H28 F N9 O

InChI:

InChI=1S/C26H28FN9O/c1-15-28-9-16(10-29-15)21-19(27)6-20-22(33-21)23(37-25(2)4-5-25)34-24(32-20)31-17-11-30-36(12-17)18-7-26(8-18)13-35(3)14-26/h6,9-12,18H,4-5,7-8,13-14H2,1-3H3,(H,31,32,34)

InChIKey:

XGNWCJAZTBIOLY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ncc(cn1)c2c(cc3c(n2)c(nc(n3)Nc4cnn(c4)C5CC6(C5)CN(C6)C)OC7(CC7)C)F
CACTVS 3.385	CN1CC2(CC(C2)n3cc(Nc4nc(OC5(C)CC5)c6nc(c(F)cc6n4)c7cnc(C)nc7)cn3)C1

Name:

7-fluoranyl-~{N}-[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-(1-methylcyclopropyl)oxy-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine

ChEMBL:

CHEMBL5270903

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).