IDE

(5R,6R,7S,8S)-3-(ANILINOMETHYL)-5,6,7,8-TETRAHYDRO-5-(HYDROXYMETHYL)-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL

Created:	2005-05-11
Last modified:	2021-03-01

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2 entries where IDE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	4
Bond Count	43
Aromatic Bond Count	11

2D diagram of IDE

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Chemical Component Summary
Name	(5R,6R,7S,8S)-3-(ANILINOMETHYL)-5,6,7,8-TETRAHYDRO-5-(HYDROXYMETHYL)-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
Synonyms	ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE
Systematic Name (OpenEye OEToolkits)	(5R,6R,7S,8S)-5-(hydroxymethyl)-2-(phenylazanylmethyl)-5,6,7,8-tetrahydroimidazo[2,1-f]pyridine-6,7,8-triol
Formula	C₁₅ H₁₉ N₃ O₄
Molecular Weight	305.329
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC2c1nc(cn1C(C(O)C2O)CO)CNc3ccccc3
SMILES	CACTVS	3.341	OC[CH]1[CH](O)[CH](O)[CH](O)c2nc(CNc3ccccc3)cn12
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)NCc2cn3c(n2)C(C(C(C3CO)O)O)O
Canonical SMILES	CACTVS	3.341	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CNc3ccccc3)cn12
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)NCc2cn3c(n2)[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O
InChI	InChI	1.03	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	InChI	1.03	ADKWVGPRAQKVKB-YIYPIFLZSA-N

Drug Info: DrugBank

DrugBank ID	DB04712
Name	ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE
Groups	experimental
Synonyms	ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE

Related Resource References

Resource Name	Reference
PubChem	5459372

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.