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- ChemComp-G20: 5-N-acetyl-4-guanidino-6-methyl(propyl) carboxamide-4,5-dihydro-2... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: G20
NameName: 5-N-acetyl-4-guanidino-6-methyl(propyl) carboxamide-4,5-dihydro-2H-pyran-2-carboxylic acid
Synonyms: 4-ACETYL-4-GUANIDINO-6-METHYL(PROPYL)CARBOXAMIDE-4,5-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID

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Chemical information

Composition
Formula: C14H23N5O5 / Number of atoms: 47 / Formula weight: 341.363 / Formal charge: 0
Others

2qwf

Type: L-saccharide / PDB classification: ATOMS / Three letter code: G20 / Model coordinates PDB-ID: 2QWF
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 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 10.04O=C(O)C=1OC(C(=O)N(CCC)C)C(NC(=O)C)C(NC(=[N@H])N)C=1
CACTVS 3.341CCCN(C)C(=O)[CH]1OC(=C[CH](NC(N)=N)[CH]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.5.0[H]N=C(N)NC1C=C(OC(C1NC(=O)C)C(=O)N(C)CCC)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CCCN(C)C(=O)[C@@H]1OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\N[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)C(=O)N(C)CCC)C(=O)O

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InChI

InChI 1.03InChI=1S/C14H23N5O5/c1-4-5-19(3)12(21)11-10(17-7(2)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1

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InChIKey

InChI 1.03QPJWMZVTNXFTKV-JMJZKYOTSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3R,4S)-3-(acetylamino)-4-carbamimidamido-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
OpenEye OEToolkits 1.5.0(4S,5R,6R)-5-acetamido-4-carbamimidamido-6-(methyl-propyl-carbamoyl)-5,6-dihydro-4H-pyran-2-carboxylic acid

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PDB entries

Showing all 2 items

PDB-2qwf:
THE X-RAY STRUCTURE OF A COMPLEX OF N-ACETYL-4-GUANIDINO-6-METHYL(PROPYL)CARBOXAMIDE-4,5-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID AND A DRUG RESISTANT VARIANT R292K OF TERN N9 INFLUENZA VIRUS NEURAMINIDASE

PDB-2qwi:
THE X-RAY STRUCTURE OF A COMPLEX OF N-ACETYL-4-GUANIDINO-6-METHYL(PROPYL)CARBOXAMIDE-4,5-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID AND WILDTYPE TERN N9 INFLUENZA VIRUS NEURAMINIDASE

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