SEQ2FUN

BioLiP

PDB CCD ID: NCN
Number of entries in BioLiP: 49
Chemical formula: C11 H14 N O9 P
InChI: InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/t7-,8-,9-,10-/m1/s1
InChIKey: JOUIQRNQJGXQDC-ZYUZMQFOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)O
ACDLabs 10.04[O-]P(=O)(O)OCC2OC([n+]1cc(ccc1)C(=O)O)C(O)C2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)[O-])O)O)C(=O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)([O-])=O)[n+]2cccc(c2)C(O)=O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)([O-])=O)[n+]2cccc(c2)C(O)=O
Name:NICOTINATE MONONUCLEOTIDE;
NAMN
DrugBank: DB02382
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).