BioLiP

PDB

BioLiP

PDB CCD ID:

A1IIY

Number of entries in BioLiP:

Chemical formula:

C21 H21 Cl2 N9 O4

InChI:

InChI=1S/C21H21Cl2N9O4/c1-28-16-15(18(33)29(2)21(28)35)32(20(25-16)31-7-5-30(6-8-31)19(24)34)10-14-26-27-17(36-14)11-3-4-12(22)13(23)9-11/h3-4,9H,5-8,10H2,1-2H3,(H2,24,34)

InChIKey:

PWPMEZCTVWVTFP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1c2c(n(c(n2)N3CCN(CC3)C(=O)N)Cc4nnc(o4)c5ccc(c(c5)Cl)Cl)C(=O)N(C1=O)C
CACTVS 3.385	CN1C(=O)N(C)c2nc(N3CCN(CC3)C(N)=O)n(Cc4oc(nn4)c5ccc(Cl)c(Cl)c5)c2C1=O

Name:

4-[7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]piperazine-1-carboxamide

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).