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- ChemComp-SZS: methyl 3-O-[3-(benzyloxy)-3-oxopropanoyl]-beta-D-galactopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: SZS
NameName: methyl 3-O-[3-(benzyloxy)-3-oxopropanoyl]-beta-D-galactopyranoside

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Chemical information

Composition
Formula: C17H22O9 / Number of atoms: 48 / Formula weight: 370.351 / Formal charge: 0
Others

6w4z

GAL

Type: non-polymer / PDB classification: HETAIN / Three letter code: SZS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W4Z / Parent comp.: GAL
History
Create componentMar 13, 2020
Initial releaseSep 2, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C1(C(O)C(C(C(O1)CO)O)OC(=O)CC(=O)OCc2ccccc2)OC
CACTVS 3.385CO[CH]1O[CH](CO)[CH](O)[CH](OC(=O)CC(=O)OCc2ccccc2)[CH]1O
OpenEye OEToolkits 2.0.7COC1C(C(C(C(O1)CO)O)OC(=O)CC(=O)OCc2ccccc2)O

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SMILES CANONICAL

CACTVS 3.385CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)CC(=O)OCc2ccccc2)[C@H]1O
OpenEye OEToolkits 2.0.7CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OC(=O)CC(=O)OCc2ccccc2)O

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InChI

InChI 1.03InChI=1S/C17H22O9/c1-23-17-15(22)16(14(21)11(8-18)25-17)26-13(20)7-12(19)24-9-10-5-3-2-4-6-10/h2-6,11,14-18,21-22H,7-9H2,1H3/t11-,14+,15-,16+,17-/m1/s1

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InChIKey

InChI 1.03NMJLHFMLSWSVNI-GNXUOLQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 3-O-[3-(benzyloxy)-3-oxopropanoyl]-beta-D-galactopyranoside
OpenEye OEToolkits 2.0.7~{O}3-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl] ~{O}1-(phenylmethyl) propanedioate

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PDB entries

Showing all 1 items

PDB-6w4z:
Galectin-8N terminal domain in complex with Methyl 3-O-[3-O-benzyloxy]-malonyl-beta-D-galactopyranoside

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