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BioLiP Library

PDB CCD ID: NBD
Number of entries in BioLiP: 4
Chemical formula: C28 H33 N7 O14 P2
InChI: InChI=1S/C28H33N7O14P2/c29-24(40)16-7-4-8-34(10-16)27-22(38)20(36)17(47-27)11-45-50(41,42)49-51(43,44)46-12-18-21(37)23(39)28(48-18)35-14-33-19-25(31-13-32-26(19)35)30-9-15-5-2-1-3-6-15/h1-8,10,13-14,17-18,20-23,27-28,36-39H,9,11-12H2,(H4-,29,30,31,32,40,41,42,43,44)/t17-,18-,20-,21-,22-,23-,27-,28-/m1/s1
InChIKey: PDNSIRRMIDXSBH-INGGVVRRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P@](=O)(O)O[P@](=O)([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)[n+]6cccc(c6)C(=O)N)O)O)O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)COP(=O)(O)OP(=O)([O-])OCC5C(C(C(O5)[n+]6cccc(c6)C(=O)N)O)O)O)O
CACTVS 3.341NC(=O)c1ccc[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(NCc6ccccc6)ncnc45)[C@@H](O)[C@H]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(NCc6ccccc6)ncnc45)[CH](O)[CH]2O
Name:N6-BENZYL-NICOTINAMIDE-ADENINE-DINUCLEOTIDE
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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