BioLiP

PDB

BioLiP

PDB CCD ID:

OLP

Number of entries in BioLiP:

Chemical formula:

C16 H19 Cl N6 O

InChI:

InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)

InChIKey:

XZEFMZCNXDQXOZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)n1cnc2c1NC(=NC2=Nc3cccc(c3)Cl)NCCO
CACTVS 3.341	CC(C)n1cnc2c1NC(=NC2=Nc3cccc(Cl)c3)NCCO
ACDLabs 10.04	Clc3cccc(/N=C2\N=C(Nc1c2ncn1C(C)C)NCCO)c3
OpenEye OEToolkits 1.5.0	CC(C)n1cnc\2c1NC(=N/C2=N\c3cccc(c3)Cl)NCCO

Name:

2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYLPURINE

ChEMBL:

CHEMBL311228

DrugBank:

DB08325

ZINC:

ZINC000002391782

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).