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- ChemComp-2PS: phenyl (3S)-3-amino-5-phenylpentane-1-sulfonate -

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Basic information

EntryDatabase: PDB chemical components / ID: 2PS
NameName: phenyl (3S)-3-amino-5-phenylpentane-1-sulfonate

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Chemical information

Composition
Formula: C17H21NO3S / Number of atoms: 43 / Formula weight: 319.419 / Formal charge: 0
Others

1ewo

Type: peptide-like / PDB classification: HETAIN / Three letter code: 2PS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1EWO
History
Create componentMar 23, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01O=S(=O)(Oc1ccccc1)CCC(N)CCc2ccccc2
CACTVS 3.370N[CH](CCc1ccccc1)CC[S](=O)(=O)Oc2ccccc2
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCC(CCS(=O)(=O)Oc2ccccc2)N

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SMILES CANONICAL

CACTVS 3.370N[C@@H](CCc1ccccc1)CC[S](=O)(=O)Oc2ccccc2
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC[C@@H](CCS(=O)(=O)Oc2ccccc2)N

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InChI

InChI 1.03InChI=1S/C17H21NO3S/c18-16(12-11-15-7-3-1-4-8-15)13-14-22(19,20)21-17-9-5-2-6-10-17/h1-10,16H,11-14,18H2/t16-/m0/s1

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InChIKey

InChI 1.03QVFYBMULUDUABA-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01phenyl (3S)-3-amino-5-phenylpentane-1-sulfonate
OpenEye OEToolkits 1.7.0phenyl (3S)-3-azanyl-5-phenyl-pentane-1-sulfonate

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