BioLiP

PDB

BioLiP

PDB CCD ID:

P01

Number of entries in BioLiP:

Chemical formula:

C19 H25 Cl N6 O

InChI:

InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1

InChIKey:

PMXCMJLOPOFPBT-HNNXBMFYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc1cccc(c1)Nc3nc(nc2c3ncn2C(C)C)NC(C(C)C)CO
OpenEye OEToolkits 1.5.0	CC(C)[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3cccc(c3)Cl
CACTVS 3.341	CC(C)[CH](CO)Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1
CACTVS 3.341	CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 1.5.0	CC(C)C(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3cccc(c3)Cl

Name:

2-({6-[(3-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL;
PURVALANOL A

ChEMBL:

CHEMBL23327

DrugBank:

DB04751

ZINC:

ZINC000000582575

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).