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- ChemComp-N85: N-[(1H-indol-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine -

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Basic information

EntryDatabase: PDB chemical components / ID: N85
NameName: N-[(1H-indol-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine

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Chemical information

Composition
Formula: C16H19N3O7 / Number of atoms: 45 / Formula weight: 365.338 / Formal charge: 0
Others

3zcv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N85 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZCV
History
Create componentNov 21, 2012
Initial releaseDec 11, 2013
Modify descriptorSep 5, 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)NC(=O)c3cc2ccccc2n3
CACTVS 3.385OC[CH]1O[CH](NC(=O)NC(=O)c2[nH]c3ccccc3c2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cc([nH]2)C(=O)NC(=O)NC3C(C(C(C(O3)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](NC(=O)NC(=O)c2[nH]c3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cc([nH]2)C(=O)NC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C16H19N3O7/c20-6-10-11(21)12(22)13(23)15(26-10)19-16(25)18-14(24)9-5-7-3-1-2-4-8(7)17-9/h1-5,10-13,15,17,20-23H,6H2,(H2,18,19,24,25)/t10-,11-,12+,13-,15-/m1/s1

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InChIKey

InChI 1.03KAFZFGVMCHNQST-ZHZXCYKASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1H-indol-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.9.2N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]-1H-indole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3zcv:
Rabbit muscle glycogen phosphorylase b in complex with N-(indol-2- carbonyl)-N-beta-D-glucopyranosyl urea determined at 1.8 A resolution

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