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BioLiP Library

PDB CCD ID: D2F
Number of entries in BioLiP: 1
Chemical formula: C19 H22 N4 O2
InChI: InChI=1S/C19H22N4O2/c1-3-4-7-12(14-8-5-6-9-15(14)24-2)10-13-11-25-18-16(13)17(20)22-19(21)23-18/h5-6,8-11H,3-4,7H2,1-2H3,(H4,20,21,22,23)/b12-10+
InChIKey: OJEFVGFDNJBOHB-ZRDIBKRKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCCC(=Cc1coc2nc(N)nc(N)c12)c3ccccc3OC
OpenEye OEToolkits 1.7.0CCCC/C(=C\c1coc2c1c(nc(n2)N)N)/c3ccccc3OC
OpenEye OEToolkits 1.7.0CCCCC(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC
CACTVS 3.370CCCC\C(=C/c1coc2nc(N)nc(N)c12)c3ccccc3OC
ACDLabs 12.01n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)CCCC)N
Name:5-[(1E)-2-(2-methoxyphenyl)hex-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
ZINC: ZINC000058650033
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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