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BioLiP

PDB CCD ID: YRJ
Number of entries in BioLiP: 2
Chemical formula: C18 H22 N4 O10 P
InChI: InChI=1S/C18H21N4O10P/c23-15-14(10-31-33(28,29)30)32-17(16(15)24)21-7-1-2-11(9-21)8-19-18(25)20-12-3-5-13(6-4-12)22(26)27/h1-7,9,14-17,23-24H,8,10H2,(H3-,19,20,25,28,29,30)/p+1/t14-,15-,16-,17-/m1/s1
InChIKey: OCUAXUHZRNUDEK-QBPKDAKJSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CNC(=O)Nc3ccc(cc3)[N+](=O)[O-]
OpenEye OEToolkits 2.0.7c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)O)O)O)CNC(=O)Nc3ccc(cc3)[N+](=O)[O-]
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)[n+]2cccc(CNC(=O)Nc3ccc(cc3)[N+]([O-])=O)c2
ACDLabs 12.01[O-][N+](=O)c1ccc(cc1)NC(=O)NCc1ccc[n+](c1)C1OC(COP(=O)(O)O)C(O)C1O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)[n+]2cccc(CNC(=O)Nc3ccc(cc3)[N+]([O-])=O)c2
Name:3-({[(4-nitrophenyl)carbamoyl]amino}methyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-1-ium
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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