BioLiP

PDB

BioLiP

PDB CCD ID:

K47

Number of entries in BioLiP:

Chemical formula:

C22 H29 N7 O3

InChI:

InChI=1S/C22H29N7O3/c1-4-29-14(2)17(11-25-29)19-26-18-20(27(19)3)23-13-24-21(18)32-16-5-8-28(12-16)22(30)15-6-9-31-10-7-15/h11,13,15-16H,4-10,12H2,1-3H3/t16-/m0/s1

InChIKey:

FHKPLLOSJHHKNU-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCn1c(c(cn1)c2nc3c(n2C)ncnc3OC4CCN(C4)C(=O)C5CCOCC5)C
CACTVS 3.385	CCn1ncc(c1C)c2nc3c(O[C@H]4CCN(C4)C(=O)C5CCOCC5)ncnc3n2C
CACTVS 3.385	CCn1ncc(c1C)c2nc3c(O[CH]4CCN(C4)C(=O)C5CCOCC5)ncnc3n2C
ACDLabs 12.01	n1(c3c(nc1c2c(C)n(nc2)CC)c(ncn3)OC5CN(C(=O)C4CCOCC4)CC5)C
OpenEye OEToolkits 2.0.6	CCn1c(c(cn1)c2nc3c(n2C)ncnc3O[C@H]4CCN(C4)C(=O)C5CCOCC5)C

Name:

[(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone

ChEMBL:

CHEMBL4570812

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).