BioLiP

PDB

BioLiP

PDB CCD ID:

8BP

Number of entries in BioLiP:

Chemical formula:

C19 H26 F N9 O

InChI:

InChI=1S/C19H26FN9O/c1-5-15(30)24-14-9-28(8-13(14)20)19-25-17(23-12-6-22-27(4)7-12)16-18(26-19)29(10-21-16)11(2)3/h6-7,10-11,13-14H,5,8-9H2,1-4H3,(H,24,30)(H,23,25,26)/t13-,14-/m1/s1

InChIKey:

CGULPICMFDDQRH-ZIAGYGMSSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1C(NC(CC)=O)C(CN1c3nc(Nc2cn(C)nc2)c4c(n3)n(cn4)C(C)C)F
OpenEye OEToolkits 2.0.6	CCC(=O)NC1CN(CC1F)c2nc(c3c(n2)n(cn3)C(C)C)Nc4cnn(c4)C
CACTVS 3.385	CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(Nc3cnn(C)c3)c4ncn(C(C)C)c4n2
OpenEye OEToolkits 2.0.6	CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(c3c(n2)n(cn3)C(C)C)Nc4cnn(c4)C
CACTVS 3.385	CCC(=O)N[CH]1CN(C[CH]1F)c2nc(Nc3cnn(C)c3)c4ncn(C(C)C)c4n2

Name:

N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide

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).