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- ChemComp-F85: N-[(4-tert-butylbenzoyl)carbamoyl]-beta-D-glucopyranosylamine -

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Basic information

EntryDatabase: PDB chemical components / ID: F85
NameName: N-[(4-tert-butylbenzoyl)carbamoyl]-beta-D-glucopyranosylamine

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Chemical information

Composition
Formula: C18H26N2O7 / Number of atoms: 53 / Formula weight: 382.408 / Formal charge: 0
Others

3zcr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F85 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZCR
History
Create componentNov 22, 2012
Initial releaseDec 11, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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)NC(=O)c2ccc(cc2)C(C)(C)C
CACTVS 3.370CC(C)(C)c1ccc(cc1)C(=O)NC(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)C(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)c1ccc(cc1)C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C18H26N2O7/c1-18(2,3)10-6-4-9(5-7-10)15(25)19-17(26)20-16-14(24)13(23)12(22)11(8-21)27-16/h4-7,11-14,16,21-24H,8H2,1-3H3,(H2,19,20,25,26)/t11-,12-,13+,14-,16-/m1/s1

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InChIKey

InChI 1.03VMCPCJUGMOJLFS-XYFZXANASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(4-tert-butylbenzoyl)carbamoyl]-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.7.64-tert-butyl-N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]benzamide

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PDB entries

Showing all 1 items

PDB-3zcr:
Rabbit muscle glycogen phosphorylase b in complex with N-(4-tert- butyl-benzoyl)-N-beta-D-glucopyranosyl urea determined at 2.07 A resolution

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