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BioLiP

PDB CCD ID: 7O6
Number of entries in BioLiP: 1
Chemical formula: C17 H20 N4 O10 P
InChI: InChI=1S/C17H19N4O10P/c1-7-2-9-10(3-8(7)5-22)21(15-13(18-9)16(26)20-17(27)19-15)4-11(23)14(25)12(24)6-31-32(28,29)30/h2-3,5,11-12,14,23-25H,4,6H2,1H3,(H3,20,26,27,28,29,30)/p+1/t11-,12+,14-/m1/s1
InChIKey: TZAPMZFMEMVUSE-MBNYWOFBSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C=O)[n+](c3c(n2)C(=O)NC(=O)N3)C[C@H]([C@H]([C@H](COP(=O)(O)O)O)O)O
CACTVS 3.385Cc1cc2nc3C(=O)NC(=O)Nc3[n+](C[C@@H](O)[C@@H](O)[C@@H](O)CO[P](O)(O)=O)c2cc1C=O
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C=O)[n+](c3c(n2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)O)O)O)O
CACTVS 3.385Cc1cc2nc3C(=O)NC(=O)Nc3[n+](C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C=O
Name:[(2~{S},3~{R},4~{R})-5-[8-methanoyl-7-methyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-ium-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
ZINC: ZINC000584905444
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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