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- ChemComp-TI2: (2-SULFANYL-3-PHENYLPROPANOYL)-PHE-TYR -

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Basic information

EntryDatabase: PDB chemical components / ID: TI2
NameName: (2-sulfanyl-3-phenylpropanoyl)-phe-tyr

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Chemical information

Composition
Formula: C27H28N2O5S / Number of atoms: 63 / Formula weight: 492.587 / Formal charge: 0
Others

1qf0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TI2 / Model coordinates PDB-ID: 1QF0
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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(NC(C(=O)NC(C(=O)O)Cc1ccc(O)cc1)Cc2ccccc2)C(S)Cc3ccccc3
CACTVS 3.341OC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](S)Cc3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)NC(Cc2ccc(cc2)O)C(=O)O)NC(=O)C(Cc3ccccc3)S

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SMILES CANONICAL

CACTVS 3.341OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](S)Cc3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)NC(=O)[C@H](Cc3ccccc3)S

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InChI

InChI 1.03InChI=1S/C27H28N2O5S/c30-21-13-11-20(12-14-21)16-23(27(33)34)29-25(31)22(15-18-7-3-1-4-8-18)28-26(32)24(35)17-19-9-5-2-6-10-19/h1-14,22-24,30,35H,15-17H2,(H,28,32)(H,29,31)(H,33,34)/t22-,23-,24-/m0/s1

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InChIKey

InChI 1.03GIVBBFGMRNXKPE-HJOGWXRNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(2S)-3-phenyl-2-sulfanylpropanoyl]-L-phenylalanyl-L-tyrosine
OpenEye OEToolkits 1.5.0(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanyl-propanoyl]amino]propanoyl]amino]propanoic acid

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PDB entries

Showing all 1 items

PDB-1qf0:
THERMOLYSIN (E.C.3.4.24.27) COMPLEXED WITH (2-SULPHANYL-3-PHENYLPROPANOYL)-PHE-TYR. PARAMETERS FOR ZN-BIDENTATION OF MERCAPTOACYLDIPEPTIDES IN METALLOENDOPEPTIDASE

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