BioLiP

PDB

BioLiP

PDB CCD ID:

51P

Number of entries in BioLiP:

Chemical formula:

C16 H16 N4 O2

InChI:

InChI=1S/C16H16N4O2/c1-9(11-5-3-4-6-12(11)21-2)7-10-8-22-15-13(10)14(17)19-16(18)20-15/h3-8H,1-2H3,(H4,17,18,19,20)/b9-7-

InChIKey:

JXICVPBZQSPDOK-CLFYSBASSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	C/C(=C/c1coc2c1c(nc(n2)N)N)/c3ccccc3OC
CACTVS 3.370	COc1ccccc1C(C)=Cc2coc3nc(N)nc(N)c23
CACTVS 3.370	COc1ccccc1\C(C)=C/c2coc3nc(N)nc(N)c23
ACDLabs 12.01	n1c(c2c(nc1N)occ2/C=C(\c3ccccc3OC)C)N
OpenEye OEToolkits 1.7.0	CC(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC

Name:

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

ChEMBL:

CHEMBL606039

ZINC:

ZINC000038247831

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).