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- ChemComp-GHV: (2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2... -

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Basic information

EntryDatabase: PDB chemical components / ID: GHV
NameName: (2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-phenyl-propanamide

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Chemical information

Composition
Formula: C27H34N4O4 / Number of atoms: 69 / Formula weight: 478.583 / Formal charge: 0
Others

5c1u

Type: non-polymer / PDB classification: HETAIN / Three letter code: GHV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5C1U
History
Create componentAug 13, 2012
Initial releaseJun 1, 2016
Modify descriptorAug 25, 2020
Modify formulaAug 25, 2020
Modify nameAug 25, 2020
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CN(C)c1ccc(C=CC(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CO)C[CH]3CCNC3=O)cc1
OpenEye OEToolkits 2.0.7CN(C)c1ccc(cc1)C=CC(=O)NC(Cc2ccccc2)C(=O)NC(CC3CCNC3=O)CO

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SMILES CANONICAL

CACTVS 3.385CN(C)c1ccc(\C=C\C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)cc1
OpenEye OEToolkits 2.0.7CN(C)c1ccc(cc1)/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO

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InChI

InChI 1.03InChI=1S/C27H34N4O4/c1-31(2)23-11-8-19(9-12-23)10-13-25(33)30-24(16-20-6-4-3-5-7-20)27(35)29-22(18-32)17-21-14-15-28-26(21)34/h3-13,21-22,24,32H,14-18H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)/b13-10+/t21-,22-,24-/m0/s1

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InChIKey

InChI 1.03MMLGNYLPTJZWEN-XNUWVNOVSA-N

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PDB entries

Showing all 1 items

PDB-5c1u:
Crystal structure of EV71 3C Proteinase in complex with Compound Xb

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