SEQ2FUN

BioLiP

PDB CCD ID: FAY
Number of entries in BioLiP: 6
Chemical formula: C27 H31 N9 O16 P2
InChI: InChI=1S/C27H31N9O16P2/c1-10-2-12-13(3-11(10)5-37)35(24-18(32-12)25(43)34-27(44)33-24)4-14(38)19(40)15(39)6-49-53(45,46)52-54(47,48)50-7-16-20(41)21(42)26(51-16)36-9-31-17-22(28)29-8-30-23(17)36/h2-3,5,8-9,14-16,19-21,26,38-42H,4,6-7H2,1H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,34,43,44)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKey: WPPWMPSQWPJDHE-UYBVJOGSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1cc2c(cc1C=O)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.370Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C=O
OpenEye OEToolkits 1.7.2Cc1cc2c(cc1C=O)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.370Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C=O
ACDLabs 12.01O=Cc2c(cc3N=C1C(=O)NC(=O)N=C1N(c3c2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C
Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-(8-formyl-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl dihydrogen diphosphate;
8-FORMYL-FLAVIN-ADENINE DINUCLEOTIDE
ZINC: ZINC000098208869
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).