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BioLiP

PDB CCD ID: RS3
Number of entries in BioLiP: 14
Chemical formula: C18 H23 N5 O6
InChI: InChI=1S/C18H23N5O6/c1-8-4-9-11(5-10(8)22(2)3)23(6-12(25)15(27)13(26)7-24)16-14(19-9)17(28)21-18(29)20-16/h4-5,12-13,15,24-27H,6-7H2,1-3H3,(H,21,28,29)/t12-,13+,15-/m0/s1
InChIKey: IGQLDUYTWDABFK-GUTXKFCHSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C2N=C1N(c3cc(N(C)C)c(cc3N=C1C(=O)N2)C)CC(O)C(O)C(O)CO
CACTVS 3.341CN(C)c1cc2N(C[CH](O)[CH](O)[CH](O)CO)C3=NC(=O)NC(=O)C3=Nc2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
CACTVS 3.341CN(C)c1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=Nc2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
Name:1-deoxy-1-[8-(dimethylamino)-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-D-ribitol;
Roseoflavin
ZINC: ZINC000035653106
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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