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BioLiP

PDB CCD ID: RMB
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N2 O7 P
InChI: InChI=1S/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11-,12-,13+/m1/s1
InChIKey: HGUDFQQPANTQEU-LPWJVIDDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1ccc2n(cnc2c1)[C@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1cc(ccc12)C)C(O)C3O
CACTVS 3.341Cc1ccc2n(cnc2c1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1)ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O
Name:N1-(5'-PHOSPHO-ALPHA-RIBOSYL)-5-METHYLBENZIMIDAZOLE;
MONO-[3,4-DIHYDROXY-5-(5-METHYL-BENZOIMIDAZOL-1-YL)-TETRAHYDOR-FURAN-2-YLMETHYL] ESTER
DrugBank: DB02819
ZINC: ZINC000005892588
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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