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- ChemComp-4VA: (2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4VA
NameName: (2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium

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Chemical information

Composition
Formula: C19H23ClFN2O2 / Number of atoms: 48 / Formula weight: 365.85 / Formal charge: 1
Others

4b73

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4VA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B73
History
Create componentAug 16, 2012
Initial releaseSep 28, 2012
Modify descriptorSep 5, 2014
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

ACDLabs 12.01Clc2ccc(c(F)c2Oc1ccccc1)C([NH2+]C(C)CC(=O)N)CC
CACTVS 3.385CC[CH]([NH2+][CH](C)CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F
OpenEye OEToolkits 1.9.2CCC(c1ccc(c(c1F)Oc2ccccc2)Cl)[NH2+]C(C)CC(=O)N

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SMILES CANONICAL

CACTVS 3.385CC[C@@H]([NH2+][C@@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F
OpenEye OEToolkits 1.9.2CC[C@H](c1ccc(c(c1F)Oc2ccccc2)Cl)[NH2+][C@@H](C)CC(=O)N

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InChI

InChI 1.03InChI=1S/C19H22ClFN2O2/c1-3-16(23-12(2)11-17(22)24)14-9-10-15(20)19(18(14)21)25-13-7-5-4-6-8-13/h4-10,12,16,23H,3,11H2,1-2H3,(H2,22,24)/p+1/t12-,16+/m0/s1

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InChIKey

InChI 1.03DXPCUPMRYIXTFI-BLLLJJGKSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium
OpenEye OEToolkits 1.9.2[(2S)-4-azanyl-4-oxidanylidene-butan-2-yl]-[(1R)-1-(4-chloranyl-2-fluoranyl-3-phenoxy-phenyl)propyl]azanium

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PDB entries

Showing all 2 items

PDB-4b73:
Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function

PDB-4b75:
Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function

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