BioLiP

PDB

BioLiP

PDB CCD ID:

A0E

Number of entries in BioLiP:

Chemical formula:

C27 H30 F N7 O3

InChI:

InChI=1S/C27H30FN7O3/c1-37-24-8-7-20(28)15-23(24)33-11-13-34(14-12-33)26-21-17-32-35(27(21)31-18-30-26)22-6-4-3-5-19(22)16-29-10-9-25(36)38-2/h3-8,15,17-18,29H,9-14,16H2,1-2H3

InChIKey:

PPQJOTCLVQMNEO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc1cc(c(OC)cc1)N1CCN(CC1)c1ncnc2c1cnn2c1ccccc1CNCCC(=O)OC
OpenEye OEToolkits 2.0.7	COc1ccc(cc1N2CCN(CC2)c3c4cnn(c4ncn3)c5ccccc5CNCCC(=O)OC)F
CACTVS 3.385	COC(=O)CCNCc1ccccc1n2ncc3c(ncnc23)N4CCN(CC4)c5cc(F)ccc5OC

Name:

methyl N-[(2-{4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}phenyl)methyl]-beta-alaninate

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).