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- ChemComp-R8B: methyl 3-O-((7-carboxy) quinolin-2-yl)-methyl)-beta-D-galactopyra... -

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Basic information

EntryDatabase: PDB chemical components / ID: R8B
NameName: 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

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Chemical information

Composition
Formula: C18H21NO8 / Number of atoms: 48 / Formula weight: 379.361 / Formal charge: 0
Others

7aen

Type: non-polymer / PDB classification: HETAIN / Three letter code: R8B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AEN
History
Create componentSep 17, 2020
Initial releaseJul 28, 2021
Modify nameFeb 2, 2022
External linksUniChem / ChemSpider / ChEMBL / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CO[CH]1O[CH](CO)[CH](O)[CH](OCc2ccc3ccc(cc3n2)C(O)=O)[CH]1O
OpenEye OEToolkits 2.0.7COC1C(C(C(C(O1)CO)O)OCc2ccc3ccc(cc3n2)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2ccc3ccc(cc3n2)C(O)=O)[C@H]1O
OpenEye OEToolkits 2.0.7CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OCc2ccc3ccc(cc3n2)C(=O)O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03OBYVIVUJQDGTKI-RIUYPTKQSA-N

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PDB entries

Showing all 1 items

PDB-7aen:
Galectin-8 N-terminal carbohydrate recognition domain in complex with methyl 3-O-((7-carboxy)quinolin-2-yl)-methoxy)-beta-D-galactopyranoside

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