BioLiP

PDB

BioLiP

PDB CCD ID:

47Y

Number of entries in BioLiP:

Chemical formula:

C13 H20 N4 O

InChI:

InChI=1S/C13H20N4O/c1-9-10(2)18-13-11(9)12(14)17(8-15-13)7-5-6-16(3)4/h8,14H,5-7H2,1-4H3/b14-12+

InChIKey:

BVYQUDYGRJSOAT-WYMLVPIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1c(oc2c1C(=N)N(C=N2)CCCN(C)C)C
OpenEye OEToolkits 1.9.2	[H]/N=C/1\c2c(c(oc2N=CN1CCCN(C)C)C)C
CACTVS 3.385	CN(C)CCCN1C=Nc2oc(C)c(C)c2C1=N
ACDLabs 12.01	N1=CN(C(=[N@H])c2c(c(oc12)C)C)CCCN(C)C

Name:

3-[(4E)-4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4H)-yl]-N,N-dimethylpropan-1-amine

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).