BioLiP

PDB

BioLiP

PDB CCD ID:

RC8

Number of entries in BioLiP:

Chemical formula:

C24 H29 N7 O

InChI:

InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1

InChIKey:

HOCBJBNQIQQQGT-LJQANCHMSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc4ccc(c3ncccc3)cc4
OpenEye OEToolkits 1.5.0	CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccn4
OpenEye OEToolkits 1.5.0	CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccn4
CACTVS 3.341	CC[CH](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1
CACTVS 3.341	CC[C@H](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1

Name:

(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol

ChEMBL:

CHEMBL518800

DrugBank:

DB08463

ZINC:

ZINC000016052807

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).