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BioLiP

PDB CCD ID: IDE
Number of entries in BioLiP: 3
Chemical formula: C15 H19 N3 O4
InChI: InChI=1S/C15H19N3O4/c19-8-11-12(20)13(21)14(22)15-17-10(7-18(11)15)6-16-9-4-2-1-3-5-9/h1-5,7,11-14,16,19-22H,6,8H2/t11-,12-,13+,14-/m1/s1
InChIKey: ADKWVGPRAQKVKB-YIYPIFLZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)NCc2cn3c(n2)[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)NCc2cn3c(n2)C(C(C(C3CO)O)O)O
CACTVS 3.341OC[CH]1[CH](O)[CH](O)[CH](O)c2nc(CNc3ccccc3)cn12
ACDLabs 10.04OC2c1nc(cn1C(C(O)C2O)CO)CNc3ccccc3
CACTVS 3.341OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CNc3ccccc3)cn12
Name:(5R,6R,7S,8S)-3-(ANILINOMETHYL)-5,6,7,8-TETRAHYDRO-5-(HYDROXYMETHYL)-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL;
ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE
DrugBank: DB04712
ZINC: ZINC000012504476
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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