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- ChemComp-TI1: [2(R,S)-2-SULFANYLHEPTANOYL]-PHE-ALA -

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Basic information

EntryDatabase: PDB chemical components / ID: TI1
NameName: [2(R,S)-2-sulfanylheptanoyl]-phe-ala

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Chemical information

Composition
Formula: C19H28N2O4S / Number of atoms: 54 / Formula weight: 380.502 / Formal charge: 0
Others

1qf1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TI1 / Model coordinates PDB-ID: 1QF1
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / ZINC / 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(NC(=O)C(NC(=O)C(S)CCCCC)Cc1ccccc1)C
CACTVS 3.341CCCCC[CH](S)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](C)C(O)=O
OpenEye OEToolkits 1.5.0CCCCCC(C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)O)S

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SMILES CANONICAL

CACTVS 3.341CCCCC[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(O)=O
OpenEye OEToolkits 1.5.0CCCCC[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)S

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InChI

InChI 1.03InChI=1S/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,16-/m0/s1

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InChIKey

InChI 1.03GOIYKVXXGCPHQU-BPUTZDHNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(2S)-2-sulfanylheptanoyl]-L-phenylalanyl-L-alanine
OpenEye OEToolkits 1.5.0(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-sulfanylheptanoyl]amino]propanoyl]amino]propanoic acid

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PDB entries

Showing all 2 items

PDB-1qf1:
THERMOLYSIN (E.C.3.4.24.27) COMPLEXED WITH (2-SULPHANYLHEPTANOYL)-PHE-ALA. PARAMETERS FOR ZN-BIDENTATION OF MERCAPTOACYLDIPEPTIDES IN METALLOENDOPEPTIDASE

PDB-1r1i:
STRUCTURAL ANALYSIS OF NEPRILYSIN WITH VARIOUS SPECIFIC AND POTENT INHIBITORS

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