BioLiP

PDB

BioLiP

PDB CCD ID:

D2E

Number of entries in BioLiP:

Chemical formula:

C18 H18 N4 O2

InChI:

InChI=1S/C18H18N4O2/c1-23-14-5-3-2-4-12(14)13(10-6-7-10)8-11-9-24-17-15(11)16(19)21-18(20)22-17/h2-5,8-10H,6-7H2,1H3,(H4,19,20,21,22)/b13-8+

InChIKey:

PUOLMVSSUQSKAQ-MDWZMJQESA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1ccccc1C(=Cc2coc3nc(N)nc(N)c23)C4CC4
OpenEye OEToolkits 1.7.0	COc1ccccc1C(=Cc2coc3c2c(nc(n3)N)N)C4CC4
OpenEye OEToolkits 1.7.0	COc1ccccc1/C(=C/c2coc3c2c(nc(n3)N)N)/C4CC4
ACDLabs 12.01	n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)C4CC4)N
CACTVS 3.370	COc1ccccc1/C(=C/c2coc3nc(N)nc(N)c23)C4CC4

Name:

5-[(E)-2-cyclopropyl-2-(2-methoxyphenyl)ethenyl]furo[2,3-d]pyrimidine-2,4-diamine

ZINC:

ZINC000058633332

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).