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BioLiP

PDB CCD ID: D09
Number of entries in BioLiP: 1
Chemical formula: C16 H16 N4 O2
InChI: InChI=1S/C16H16N4O2/c1-9(11-5-3-4-6-12(11)21-2)7-10-8-22-15-13(10)14(17)19-16(18)20-15/h3-8H,1-2H3,(H4,17,18,19,20)/b9-7+
InChIKey: JXICVPBZQSPDOK-VQHVLOKHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccccc1\C(C)=C\c2coc3nc(N)nc(N)c23
ACDLabs 12.01n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)C)N
CACTVS 3.370COc1ccccc1C(C)=Cc2coc3nc(N)nc(N)c23
OpenEye OEToolkits 1.7.0CC(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC
OpenEye OEToolkits 1.7.0C/C(=C\c1coc2c1c(nc(n2)N)N)/c3ccccc3OC
Name:5-[(1E)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
ChEMBL: CHEMBL610181
ZINC: ZINC000034074108
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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