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BioLiP Library

PDB CCD ID: D2H
Number of entries in BioLiP: 1
Chemical formula: C19 H22 N4 O2
InChI: InChI=1S/C19H22N4O2/c1-4-11(2)14(13-7-5-6-8-15(13)24-3)9-12-10-25-18-16(12)17(20)22-19(21)23-18/h5-11H,4H2,1-3H3,(H4,20,21,22,23)/b14-9+/t11-/m1/s1
InChIKey: GGNUJBNONVTLHE-ZECSTPGPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC(C)C(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC
ACDLabs 12.01n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)C(C)CC)N
OpenEye OEToolkits 1.7.0CC[C@@H](C)/C(=C\c1coc2c1c(nc(n2)N)N)/c3ccccc3OC
CACTVS 3.370CC[C@@H](C)C(=C/c1coc2nc(N)nc(N)c12)\c3ccccc3OC
CACTVS 3.370CC[CH](C)C(=Cc1coc2nc(N)nc(N)c12)c3ccccc3OC
Name:5-[(1E,3R)-2-(2-methoxyphenyl)-3-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
ZINC: ZINC000058650152
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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