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BioLiP

PDB CCD ID: NJP
Number of entries in BioLiP: 3
Chemical formula: C21 H29 N7 O18 P3
InChI: InChI=1S/C21H28N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)11(44-21)5-42-49(39,40)46-48(37,38)41-4-10-13(30)15(32)20(43-10)27-2-8(18(23)33)1-9(29)3-27/h1-3,6-7,10-11,13-16,20-21,30-32H,4-5H2,(H8-,22,23,24,25,29,33,34,35,36,37,38,39,40)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey: PDVSLSLEJOIQNF-NNYOXOHSSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1c(c[n+](cc1O)[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)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.352NC(=O)c1cc(O)c[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.352NC(=O)c1cc(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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.7.0c1c(c[n+](cc1O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
Name:5-hydroxy-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
5-hydroxy-NADP
ZINC: ZINC000098209228
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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