ISDA: 7AEN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: R8B

IUPAC Name: methyl 3-O-((7-carboxy) quinolin-2-yl)-methyl)-beta-D-galactopyranoside

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2nc(COC3CCOCC3)ccc2c1

InChI: InChI=1S/C15H17NO2/c1-2-4-15-12(3-1)5-6-13(16-15)11-18-14-7-9-17-10-8-14/h1-6,14H,7-11H2

InChI Key: BUWIWQOSSWGILP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H21 N O8

Molecular weight: 379.361

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 4

Rotatable Bonds: 10

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]quinoline-7-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C18H21NO8/c1-25-18-15(22)16(14(21)13(7-20)27-18)26-8-11-5-4-9-2-3-10(17(23)24)6-12(9)19-11/h2-6,13-16,18,20-22H,7-8H2,1H3,(H,23,24)/t13-,14+,15-,16+,18-/m1/s1
InChIKey	InChI	1.03	OBYVIVUJQDGTKI-RIUYPTKQSA-N
SMILES_CANONICAL	CACTVS	3.385	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2ccc3ccc(cc3n2)C(O)=O)[C@H]1O
SMILES	CACTVS	3.385	CO[CH]1O[CH](CO)[CH](O)[CH](OCc2ccc3ccc(cc3n2)C(O)=O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OCc2ccc3ccc(cc3n2)C(=O)O)O
SMILES	OpenEye OEToolkits	2.0.7	COC1C(C(C(C(O1)CO)O)OCc2ccc3ccc(cc3n2)C(=O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	156022476