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BioLiP

PDB CCD ID: 51O
Number of entries in BioLiP: 0
Chemical formula: C18 H24 Au N8 O4
InChI: InChI=1S/2C9H12N4O2.Au/c2*1-10-5-11(2)7-6(10)8(14)13(4)9(15)12(7)3;/h2*1-4H3;/q3*+1
InChIKey: SLZDDFRROPDGQR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1N(c2c(C(N1C)=O)n(C)c([n+]2C)[Au+]c3n(c4c([n+]3C)N(C)C(=O)N(C)C4=O)C)C
OpenEye OEToolkits 1.9.2Cn1c2c([n+](c1[Au+]c3n(c4c([n+]3C)N(C(=O)N(C4=O)C)C)C)C)N(C(=O)N(C2=O)C)C
CACTVS 3.385CN1C(=O)N(C)c2c(n(C)c([Au+]c3n(C)c4C(=O)N(C)C(=O)N(C)c4[n+]3C)[n+]2C)C1=O
Name:Au(caffein-2-ylidene)2
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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