BioLiP

PDB

BioLiP

PDB CCD ID:

7GG

Number of entries in BioLiP:

Chemical formula:

C17 H20 N6

InChI:

InChI=1S/C17H20N6/c1-3-23(4-2)11-10-14-15-16(19-12-18-15)22-17(21-14)20-13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H2,18,19,20,21,22)/b11-10-

InChIKey:

SHKLUCMYFCYADL-KHPPLWFESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCN(CC)/C=C\c1c2c(nc[nH]2)nc(n1)Nc3ccccc3
OpenEye OEToolkits 2.0.6	CCN(CC)C=Cc1c2c(nc[nH]2)nc(n1)Nc3ccccc3
CACTVS 3.385	CCN(CC)C=Cc1nc(Nc2ccccc2)nc3nc[nH]c13
CACTVS 3.385	CCN(CC)\C=C/c1nc(Nc2ccccc2)nc3nc[nH]c13

Name:

6-[(~{Z})-2-(diethylamino)ethenyl]-~{N}-phenyl-7~{H}-purin-2-amine

ZINC:

ZINC000584905436

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).