BioLiP

PDB

BioLiP

PDB CCD ID:

KFY

Number of entries in BioLiP:

Chemical formula:

C19 H23 N5 O3

InChI:

InChI=1S/C19H23N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h5-6,8-9,11H,7,10H2,1-4H3,(H2,20,21,22)/b6-5+

InChIKey:

ZAFMHPQRCYVTLV-AATRIKPKSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c12ncnc(c1nc(n2C\C=C\C)Cc3cc(OC)c(OC)c(c3)OC)N
OpenEye OEToolkits 2.0.6	C/C=C/Cn1c(nc2c1ncnc2N)Cc3cc(c(c(c3)OC)OC)OC
CACTVS 3.385	COc1cc(Cc2nc3c(N)ncnc3n2CC=CC)cc(OC)c1OC
CACTVS 3.385	COc1cc(Cc2nc3c(N)ncnc3n2C/C=C/C)cc(OC)c1OC
OpenEye OEToolkits 2.0.6	CC=CCn1c(nc2c1ncnc2N)Cc3cc(c(c(c3)OC)OC)OC

Name:

9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine

ChEMBL:

CHEMBL350813

ZINC:

ZINC000013839107

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).