BioLiP

PDB

BioLiP

PDB CCD ID:

9Q9

Number of entries in BioLiP:

Chemical formula:

C17 H23 F N6 O2

InChI:

InChI=1S/C17H23FN6O2/c1-10(16(26)23-7-6-11(18)9-23)20-17-21-14-13(15(25)22-17)8-19-24(14)12-4-2-3-5-12/h8,10-12H,2-7,9H2,1H3,(H2,20,21,22,25)/t10-,11+/m1/s1

InChIKey:

HOQGZKUBNCAZBE-MNOVXSKESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@H](C(=O)N1CC[C@@H](C1)F)NC2=Nc3c(cnn3C4CCCC4)C(=O)N2
ACDLabs 12.01	C=1(NC(c3c(N=1)n(C2CCCC2)nc3)=O)NC(C(=O)N4CCC(F)C4)C
CACTVS 3.385	C[C@@H](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC[C@H](F)C4
OpenEye OEToolkits 2.0.6	CC(C(=O)N1CCC(C1)F)NC2=Nc3c(cnn3C4CCCC4)C(=O)N2
CACTVS 3.385	C[CH](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC[CH](F)C4

Name:

1-cyclopentyl-6-({(2R)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl}amino)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one;
1-cyclopentyl-6-(((R)-1-((S)-3-fluoropyrrolidin-1-yl)-1-oxopropan-2-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one

ChEMBL:

CHEMBL4580164

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).