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BioLiP

PDB CCD ID: D2D
Number of entries in BioLiP: 3
Chemical formula: C19 H22 N4 O2
InChI: InChI=1S/C19H22N4O2/c1-11(2)8-12(14-6-4-5-7-15(14)24-3)9-13-10-25-18-16(13)17(20)22-19(21)23-18/h4-7,9-11H,8H2,1-3H3,(H4,20,21,22,23)/b12-9+
InChIKey: GSEWOBPWXZKJLQ-FMIVXFBMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)CC(C)C)N
CACTVS 3.370COc1ccccc1C(CC(C)C)=Cc2coc3nc(N)nc(N)c23
OpenEye OEToolkits 1.7.0CC(C)CC(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC
CACTVS 3.370COc1ccccc1C(/CC(C)C)=C/c2coc3nc(N)nc(N)c23
OpenEye OEToolkits 1.7.0CC(C)C/C(=C\c1coc2c1c(nc(n2)N)N)/c3ccccc3OC
Name:5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
ZINC: ZINC000058633326
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).
  • 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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