BioLiP

PDB

BioLiP

PDB CCD ID:

D2D

Number of entries in BioLiP:

Chemical formula:

C19 H22 N4 O2

InChI:

InChI=1S/C19H22N4O2/c1-11(2)8-12(14-6-4-5-7-15(14)24-3)9-13-10-25-18-16(13)17(20)22-19(21)23-18/h4-7,9-11H,8H2,1-3H3,(H4,20,21,22,23)/b12-9+

InChIKey:

GSEWOBPWXZKJLQ-FMIVXFBMSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)CC(C)C)N
CACTVS 3.370	COc1ccccc1C(CC(C)C)=Cc2coc3nc(N)nc(N)c23
OpenEye OEToolkits 1.7.0	CC(C)CC(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC
CACTVS 3.370	COc1ccccc1C(/CC(C)C)=C/c2coc3nc(N)nc(N)c23
OpenEye OEToolkits 1.7.0	CC(C)C/C(=C\c1coc2c1c(nc(n2)N)N)/c3ccccc3OC

Name:

5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine

ZINC:

ZINC000058633326

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).