Chemical Components in the PDB

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R8B : Summary

Code

R8B

One-letter code

X

Molecule name

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

Synonyms

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

Systematic names

ProgramVersionName
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

Formula

C18 H21 N O8

Formal charge

0

Molecular weight

379.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CO[CH]1O[CH](CO)[CH](O)[CH](OCc2ccc3ccc(cc3n2)C(O)=O)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 COC1C(C(C(C(O1)CO)O)OCc2ccc3ccc(cc3n2)C(=O)O)O
Canonical SMILES CACTVS 3.385 CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2ccc3ccc(cc3n2)C(O)=O)[C@H]1O
Canonical SMILES 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

IUPAC InChI

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

IUPAC InChI key

OBYVIVUJQDGTKI-RIUYPTKQSA-N
R8B

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-17

Last modified at

2022-02-02

Status

Released

Obsoleted

Not Assigned