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BioLiP

PDB CCD ID: IDD
Number of entries in BioLiP: 2
Chemical formula: C14 H16 N2 O4
InChI: InChI=1S/C14H16N2O4/c17-7-10-11(18)12(19)13(20)14-15-9(6-16(10)14)8-4-2-1-3-5-8/h1-6,10-13,17-20H,7H2/t10-,11-,12+,13-/m1/s1
InChIKey: DLVNFMROYKHANV-FVCCEPFGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC[CH]1[CH](O)[CH](O)[CH](O)c2nc(cn12)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cn3c(n2)C(C(C(C3CO)O)O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cn3c(n2)[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O
CACTVS 3.341OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(cn12)c3ccccc3
ACDLabs 10.04OC2c1nc(cn1C(C(O)C2O)CO)c3ccccc3
Name:(5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-PHENYL-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL;
GLUCO-PHENYLIMIDAZOLE
DrugBank: DB02862
ZINC: ZINC000033821368
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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