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- ChemComp-LBL: (2~{R},3~{R},4~{R},5~{R})-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(h... -

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Basic information

EntryDatabase: PDB chemical components / ID: LBL
NameName: (2~{R},3~{R},4~{R},5~{R})-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5,
Synonyms: 4-O-beta-D-Galactopyranosyl-D-glucose

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Chemical information

Composition
Formula: C12H22O11 / Number of atoms: 45 / Formula weight: 342.296 / Formal charge: 0
Others

6vto

Type: non-polymer / PDB classification: HETAIN / Three letter code: LBL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VTO
History
Create componentFeb 14, 2020
Other modificationMar 4, 2020
Modify synonymsJun 5, 2020
Initial releaseAug 25, 2021
External linksUniChem / ChemSpider / Nikkaji / PubChem / SureChEMBL / ZINC / 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 3.385OC[CH](O)[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)C=O
OpenEye OEToolkits 2.0.7C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1

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InChIKey

InChI 1.03DKXNBNKWCZZMJT-JVCRWLNRSA-N

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PDB entries

Showing all 2 items

PDB-6vto:
Crystal structure of human Galectin-7 in complex with 4-O-beta-D-Galactopyranosyl-D-glucose

PDB-7tkx:
Crystal structure of R14A human Galectin-7 mutant in presence of 4-O-beta-D-Galactopyranosyl-D-glucose

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