BioLiP

PDB

BioLiP

PDB CCD ID:

A1INI

Number of entries in BioLiP:

Chemical formula:

C18 H31 N7 O3 S

InChI:

InChI=1S/C18H31N7O3S/c1-11(2)14(9-26)21-18-22-16(15-17(23-18)25(10-19-15)12(3)4)20-13-6-7-24(8-13)29(5,27)28/h10-14,26H,6-9H2,1-5H3,(H2,20,21,22,23)/t13-,14-/m0/s1

InChIKey:

YDBYHBVECBWXQD-KBPBESRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)N[C@H]3CCN(C3)S(=O)(=O)C
CACTVS 3.385	CC(C)[CH](CO)Nc1nc(N[CH]2CCN(C2)[S](C)(=O)=O)c3ncn(C(C)C)c3n1
CACTVS 3.385	CC(C)[C@H](CO)Nc1nc(N[C@H]2CCN(C2)[S](C)(=O)=O)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 2.0.7	CC(C)C(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NC3CCN(C3)S(=O)(=O)C

Name:

(2R)-2-[(9-isopropyl-6-{[(3S)-1-(methylsulfonyl)-3-pyrrolidinyl]amino}-9H-purin-2-yl)amino]-3-methyl-1-butanol;
(2~{R})-3-methyl-2-[[6-[[(3~{S})-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

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).