BioLiP

PDB

BioLiP

PDB CCD ID:

D2F

Number of entries in BioLiP:

Chemical formula:

C19 H22 N4 O2

InChI:

InChI=1S/C19H22N4O2/c1-3-4-7-12(14-8-5-6-9-15(14)24-2)10-13-11-25-18-16(13)17(20)22-19(21)23-18/h5-6,8-11H,3-4,7H2,1-2H3,(H4,20,21,22,23)/b12-10+

InChIKey:

OJEFVGFDNJBOHB-ZRDIBKRKSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCCCC(=Cc1coc2nc(N)nc(N)c12)c3ccccc3OC
OpenEye OEToolkits 1.7.0	CCCC/C(=C\c1coc2c1c(nc(n2)N)N)/c3ccccc3OC
OpenEye OEToolkits 1.7.0	CCCCC(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC
CACTVS 3.370	CCCC\C(=C/c1coc2nc(N)nc(N)c12)c3ccccc3OC
ACDLabs 12.01	n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)CCCC)N

Name:

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

ZINC:

ZINC000058650033

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).