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- ChemComp-DPC: 5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-PROPYL-CARBAMOYL)-5,6-DIHYDRO-... -

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Basic information

EntryDatabase: PDB chemical components / ID: DPC
NameName: 5-acetylamino-4-amino-6-(phenethyl-propyl-carbamoyl)-5,6-dihydro-4H-pyran-2-carboxylic acid

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Chemical information

Composition
Formula: C20H27N3O5 / Number of atoms: 55 / Formula weight: 389.445 / Formal charge: 0
Others

1a4q

Type: L-saccharide / PDB classification: ATOMS / Three letter code: DPC / Model coordinates PDB-ID: 1A4Q
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Other modificationJul 3, 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=2OC(C(=O)N(CCc1ccccc1)CCC)C(NC(=O)C)C(N)C=2
CACTVS 3.341CCCN(CCc1ccccc1)C(=O)[CH]2OC(=C[CH](N)[CH]2NC(C)=O)C(O)=O
OpenEye OEToolkits 1.5.0CCCN(CCc1ccccc1)C(=O)C2C(C(C=C(O2)C(=O)O)N)NC(=O)C

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SMILES CANONICAL

CACTVS 3.341CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(=C[C@H](N)[C@H]2NC(C)=O)C(O)=O
OpenEye OEToolkits 1.5.0CCCN(CCc1ccccc1)C(=O)[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)N)NC(=O)C

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InChI

InChI 1.03InChI=1S/C20H27N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,12,15,17-18H,3,9-11,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,17+,18+/m0/s1

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InChIKey

InChI 1.03ZNRGSYNQOLEMKF-CGTJXYLNSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-1a4q:
INFLUENZA VIRUS B/BEIJING/1/87 NEURAMINIDASE COMPLEXED WITH DIHYDROPYRAN-PHENETHYL-PROPYL-CARBOXAMIDE

PDB-1bji:
THE X-RAY STRUCTURE OF A COMPLEX OF TERN N9 INFLUENZA VIRUS NEURAMINIDASE COMPLEXED WITH THE GLAXO 6-CARBOXAMIDE SIALIC ACID ANALOGUE GR217029

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