BioLiP

PDB

BioLiP

PDB CCD ID:

A1IOI

Number of entries in BioLiP:

Chemical formula:

C19 H26 F2 N8 O3 S

InChI:

InChI=1S/C19H26F2N8O3S/c1-6-28-10-22-14-15(23-12-7-13(26-27(12)4)33(5,31)32)24-17(25-16(14)28)29-9-19(20,21)8-11(29)18(2,3)30/h7,10-11,30H,6,8-9H2,1-5H3,(H,23,24,25)/t11-/m0/s1

InChIKey:

BBESOAAPFWJUGQ-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCn1cnc2c(Nc3cc(nn3C)[S](C)(=O)=O)nc(nc12)N4CC(F)(F)C[CH]4C(C)(C)O
OpenEye OEToolkits 2.0.7	CCn1cnc2c1nc(nc2Nc3cc(nn3C)S(=O)(=O)C)N4CC(C[C@H]4C(C)(C)O)(F)F
OpenEye OEToolkits 2.0.7	CCn1cnc2c1nc(nc2Nc3cc(nn3C)S(=O)(=O)C)N4CC(CC4C(C)(C)O)(F)F
CACTVS 3.385	CCn1cnc2c(Nc3cc(nn3C)[S](C)(=O)=O)nc(nc12)N4CC(F)(F)C[C@H]4C(C)(C)O

Name:

2-[(2~{S})-1-[9-ethyl-6-[(2-methyl-5-methylsulfonyl-pyrazol-3-yl)amino]purin-2-yl]-4,4-bis(fluoranyl)pyrrolidin-2-yl]propan-2-ol;
2-[(2S)-1-(9-ethyl-6-{[1-methyl-3-(methylsulfonyl)-1H-pyrazol-5-yl]amino}-9H-purin-2-yl)-4,4-difluoro-2-pyrrolidinyl]-2-propanol

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).