BioLiP

PDB

BioLiP

PDB CCD ID:

A1IJ1

Number of entries in BioLiP:

Chemical formula:

C28 H25 F N6 O3

InChI:

InChI=1S/C28H25FN6O3/c1-15(25-22(16-7-9-34(2)10-8-16)20-5-3-4-6-21(20)28(37)38-25)35-27-23(26(30)31-14-32-27)24(33-35)17-11-18(29)13-19(36)12-17/h3-7,11-15,36H,8-10H2,1-2H3,(H2,30,31,32)/t15-/m0/s1

InChIKey:

QKJLXHNKHNDHAP-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C1=C(c2ccccc2C(=O)O1)C3=CCN(CC3)C)n4c5c(c(n4)c6cc(cc(c6)F)O)c(ncn5)N
CACTVS 3.385	C[C@H](n1nc(c2cc(O)cc(F)c2)c3c(N)ncnc13)C4=C(C5=CCN(C)CC5)c6ccccc6C(=O)O4
OpenEye OEToolkits 2.0.7	C[C@@H](C1=C(c2ccccc2C(=O)O1)C3=CCN(CC3)C)n4c5c(c(n4)c6cc(cc(c6)F)O)c(ncn5)N
CACTVS 3.385	C[CH](n1nc(c2cc(O)cc(F)c2)c3c(N)ncnc13)C4=C(C5=CCN(C)CC5)c6ccccc6C(=O)O4

Name:

3-[(1S)-1-[4-azanyl-3-(3-fluoranyl-5-oxidanyl-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isochromen-1-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).