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BioLiP

PDB CCD ID: 47Y
Number of entries in BioLiP: 5
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:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(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 3.385CN(C)CCCN1C=Nc2oc(C)c(C)c2C1=N
ACDLabs 12.01N1=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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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