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BioLiP

PDB CCD ID: MZP
Number of entries in BioLiP: 4
Chemical formula: C9 H12 N3 O9 P
InChI: InChI=1S/C9H14N3O9P/c10-7(15)4-8(16)12(2-11-4)9-6(14)5(13)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,13-14,16H,1H2,(H2,10,15)(H2,17,18,19)/p-2/t3-,5-,6-,9-/m1/s1
InChIKey: KTKAFSMJDTUUAN-UUOKFMHZSA-L
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1[nH+]c(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)[O-])C(=O)N
CACTVS 3.341NC(=O)c1[nH+]cn([CH]2O[CH](CO[P]([O-])([O-])=O)[CH](O)[CH]2O)c1[O-]
CACTVS 3.341NC(=O)c1[nH+]cn([C@@H]2O[C@H](CO[P]([O-])([O-])=O)[C@@H](O)[C@H]2O)c1[O-]
OpenEye OEToolkits 1.5.0c1[nH+]c(c(n1C2C(C(C(O2)COP(=O)([O-])[O-])O)O)[O-])C(=O)N
ACDLabs 10.04[O-]P([O-])(=O)OCC2OC(n1c[nH+]c(C(=O)N)c1[O-])C(O)C2O
Name:4-CARBAMOYL-1-BETA-D-RIBOFURANOSYL-IMIDAZOLIUM-5-OLATE-5'-PHOSPHATE
DrugBank: DB01945
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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