ISDA: 9RDD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JBN

IUPAC Name: N-(beta-D-glucosyl)nicotinate

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc[n+]([C@H]2CCCCO2)cc1

InChI: InChI=1S/C10H14NO/c1-3-7-11(8-4-1)10-6-2-5-9-12-10/h1,3-4,7-8,10H,2,5-6,9H2/q+1/t10-/m1/s1

InChI Key: HAGRFKOXDVBITD-SNVBAGLBSA-N

Physiochemical Descriptor:

Formula: C12 H16 N O7

Molecular weight: 286.258

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 5

Rotatable Bonds: 7

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]pyridin-1-ium-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/p+1/t7-,8-,9+,10-,11-/m1/s1
InChIKey	InChI	1.06	CRXJVFIHZPTDKA-KAMPLNKDSA-O
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[n+]2cccc(c2)C(O)=O
SMILES	CACTVS	3.385	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)[n+]2cccc(c2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c[n+](c1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c[n+](c1)C2C(C(C(C(O2)CO)O)O)O)C(=O)O

Chemical Database Mapping