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BioLiP

PDB CCD ID: 8JN
Number of entries in BioLiP: 1
Chemical formula: C21 H28 N4 O3
InChI: InChI=1S/C21H28N4O3/c1-2-3-5-25-18(27)16-17(24(20(25)28)6-4-7-26)23-19(22-16)21-11-13-8-14(12-21)10-15(21)9-13/h4,6,13-15,26H,2-3,5,7-12H2,1H3,(H,22,23)/b6-4+/t13-,14+,15-,21-
InChIKey: BPTHCTUXQADTJT-ZKQWZTGNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCN1C(=O)c2c(nc([nH]2)C34CC5CC(C3)CC4C5)N(C1=O)C=CCO
CACTVS 3.385CCCCN1C(=O)N(/C=C/CO)c2nc([nH]c2C1=O)C34C[C@H]5C[C@H](CC3C5)C4
OpenEye OEToolkits 2.0.6CCCCN1C(=O)c2c(nc([nH]2)C34C[C@@H]5C[C@H](C3)CC4C5)N(C1=O)/C=C/CO
CACTVS 3.385CCCCN1C(=O)N(C=CCO)c2nc([nH]c2C1=O)C34C[CH]5C[CH](CC3C5)C4
Name:1-butyl-3-[(~{E})-3-oxidanylprop-1-enyl]-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione
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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