BioLiP

PDB

BioLiP

PDB CCD ID:

I3H

Number of entries in BioLiP:

Chemical formula:

C20 H15 Cl2 N5 O3

InChI:

InChI=1S/C20H15Cl2N5O3/c21-13-5-4-10(8-14(13)22)6-7-27-19-16(25-20(27)30)15(17(23)29)24-18(26-19)11-2-1-3-12(28)9-11/h1-5,8-9,28H,6-7H2,(H2,23,29)(H,25,30)

InChIKey:

ZOEBAQBSIASRNL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)c1nc(nc2N(CCc3ccc(Cl)c(Cl)c3)C(=O)Nc12)c4cccc(O)c4
OpenEye OEToolkits 3.1.0.0	c1cc(cc(c1)O)c2nc(c3c(n2)N(C(=O)N3)CCc4ccc(c(c4)Cl)Cl)C(=O)N

Name:

9-[2-(3,4-dichlorophenyl)ethyl]-2-(3-hydroxyphenyl)-8-oxidanylidene-7~{H}-purine-6-carboxamide

ChEMBL:

CHEMBL5412958

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).