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- ChemComp-26V: N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-beta-D-glucopyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 26V
NameName: N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-beta-D-glucopyranosylamine

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Chemical information

Composition
Formula: C20H29NO6 / Number of atoms: 56 / Formula weight: 379.447 / Formal charge: 0
Others

4mi6

Type: SACCHARIDE / PDB classification: ATOMS / Three letter code: 26V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MI6
History
Create componentSep 3, 2013
Initial releaseJul 23, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / 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

ACDLabs 12.01O=C(NC1OC(C(O)C(O)C1O)CO)CCCc2ccc3c(c2)CCCC3
CACTVS 3.385OC[CH]1O[CH](NC(=O)CCCc2ccc3CCCCc3c2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6c1cc2c(cc1CCCC(=O)NC3C(C(C(C(O3)CO)O)O)O)CCCC2

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](NC(=O)CCCc2ccc3CCCCc3c2)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6c1cc2c(cc1CCCC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCCC2

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InChI

InChI 1.03InChI=1S/C20H29NO6/c22-11-15-17(24)18(25)19(26)20(27-15)21-16(23)7-3-4-12-8-9-13-5-1-2-6-14(13)10-12/h8-10,15,17-20,22,24-26H,1-7,11H2,(H,21,23)/t15-,17-,18+,19-,20-/m1/s1

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InChIKey

InChI 1.03XAFXSLABZKEYPA-XIKSMUEASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.7.6N-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide

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PDB entries

Showing all 1 items

PDB-4mi6:
Crystal structure of Gpb in complex with SUGAR (N-[4-(5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)BUTANOYL]-BETA-D-GLUCOPYRANOSYLAMINE)

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