ISDA: 7P11

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 5KM

IUPAC Name: 2-[[(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2~{H}-pyran-4-yl]oxymethyl]quinoline-7-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=C[C@@H](OCc2ccc3ccccc3n2)CCO1

InChI: InChI=1S/C15H15NO2/c1-2-4-15-12(3-1)5-6-13(16-15)11-18-14-7-9-17-10-8-14/h1-7,9,14H,8,10-11H2/t14-/m1/s1

InChI Key: YFGHNKSOISTULH-CQSZACIVSA-N

Physiochemical Descriptor:

Formula: C17 H17 N O6

Molecular weight: 331.320

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[[(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2~{H}-pyran-4-yl]oxymethyl]quinoline-7-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C17H17NO6/c19-8-15-16(20)14(5-6-23-15)24-9-12-4-3-10-1-2-11(17(21)22)7-13(10)18-12/h1-7,14-16,19-20H,8-9H2,(H,21,22)/t14-,15-,16-/m1/s1
InChIKey	InChI	1.03	ZGVBVJVFIXTFPT-BZUAXINKSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1OC=C[C@@H](OCc2ccc3ccc(cc3n2)C(O)=O)[C@H]1O
SMILES	CACTVS	3.385	OC[CH]1OC=C[CH](OCc2ccc3ccc(cc3n2)C(O)=O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc2c1ccc(n2)CO[C@@H]3C=CO[C@@H]([C@@H]3O)CO)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc2c1ccc(n2)COC3C=COC(C3O)CO)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	162368307