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BioLiP

PDB CCD ID: LNC
Number of entries in BioLiP: 2
Chemical formula: C25 H33 N7 O17 P2
InChI: InChI=1S/C25H33N7O17P2/c26-20-15-22(29-8-28-20)32(9-30-15)24-19(37)17(35)14(48-24)7-46-51(43,44)49-50(41,42)45-6-13-16(34)18(36)23(47-13)31-4-10(1-2-12(33)25(39)40)3-11(5-31)21(27)38/h3-5,8-9,12-14,16-19,23-24,33-37H,1-2,6-7H2,(H6-,26,27,28,29,38,39,40,41,42,43,44)/t12-,13+,14+,16+,17+,18+,19+,23+,24+/m0/s1
InChIKey: PLMTVPOYALSQOL-AMUFZZJCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c[n+](cc1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)CC[C@@H](C(=O)O)O
CACTVS 3.341NC(=O)c1cc(CC[C@H](O)C(O)=O)c[n+](c1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P]([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1c(c[n+](cc1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)([O-])OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)CCC(C(=O)O)O
CACTVS 3.341NC(=O)c1cc(CC[CH](O)C(O)=O)c[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P]([O-])(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
Name:(3S)-5-(3-CARBOXY-3-HYDROXYPROPYL) NICOTINAMIDE-ADENINE-DINUCLEOTIDE;
S-LAC-NAD+
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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