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BioLiP

PDB CCD ID: 9PX
Number of entries in BioLiP: 1
Chemical formula: C19 H25 N4 O13 P
InChI: InChI=1S/C19H25N4O13P/c1-8-4-10-11(5-9(8)2)23(6-12(24)14(26)13(25)7-34-37(30,31)32)15-19(22-10,36-35-18(29)33-3)16(27)21-17(28)20-15/h4-5,12-14,22,24-26H,6-7H2,1-3H3,(H,21,27,28)(H2,30,31,32)/t12-,13+,14-,19-/m0/s1
InChIKey: BKTAMFVARSDVLC-LJPSSGMGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)OO[C@@]12Nc3cc(C)c(C)cc3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C1=NC(=O)NC2=O
ACDLabs 12.01Cc1cc3c(cc1C)N(C=2C(C(=O)NC(N=2)=O)(N3)OOC(=O)OC)CC(C(C(O)COP(O)(=O)O)O)O
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2)OOC(=O)OC)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)OOC(=O)OC)CC(C(C(COP(=O)(O)O)O)O)O
CACTVS 3.385COC(=O)OO[C]12Nc3cc(C)c(C)cc3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C1=NC(=O)NC2=O
Name:1-deoxy-1-[(4aS)-4a-[(methoxycarbonyl)peroxy]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol
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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