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- ChemComp-TI3: [(2S)-2-SULFANYL-3-PHENYLPROPANOYL]-GLY-(5-PHENYLPROLINE) -

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Basic information

EntryDatabase: PDB chemical components / ID: TI3
NameName: [(2S)-2-sulfanyl-3-phenylpropanoyl]-gly-(5-phenylproline)
Synonyms: RB106

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Chemical information

Composition
Formula: C22H24N2O4S / Number of atoms: 53 / Formula weight: 412.502 / Formal charge: 0
Others

1qf2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TI3 / Model coordinates PDB-ID: 1QF2
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=C(N2C(C(=O)O)CCC2c1ccccc1)CNC(=O)C(S)Cc3ccccc3
CACTVS 3.341OC(=O)[CH]1CC[CH](N1C(=O)CNC(=O)[CH](S)Cc2ccccc2)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)NCC(=O)N2C(CCC2C(=O)O)c3ccccc3)S

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SMILES CANONICAL

CACTVS 3.341OC(=O)[C@@H]1CC[C@@H](N1C(=O)CNC(=O)[C@@H](S)Cc2ccccc2)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)NCC(=O)N2[C@H](CC[C@H]2C(=O)O)c3ccccc3)S

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InChI

InChI 1.03InChI=1S/C22H24N2O4S/c25-20(14-23-21(26)19(29)13-15-7-3-1-4-8-15)24-17(11-12-18(24)22(27)28)16-9-5-2-6-10-16/h1-10,17-19,29H,11-14H2,(H,23,26)(H,27,28)/t17-,18+,19+/m1/s1

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InChIKey

InChI 1.03ZWDQTNWLXALTOV-QYZOEREBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(2S)-3-phenyl-2-sulfanylpropanoyl]glycyl-(5R)-5-phenyl-L-proline
OpenEye OEToolkits 1.5.0(2S,5R)-5-phenyl-1-[2-[[(2S)-3-phenyl-2-sulfanyl-propanoyl]amino]ethanoyl]pyrrolidine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1qf2:
THERMOLYSIN (E.C.3.4.24.27) COMPLEXED WITH (2-SULPHANYL-3-PHENYLPROPANOYL)-GLY-(5-PHENYLPROLINE). PARAMETERS FOR ZN-MONODENTATION OF MERCAPTOACYLDIPEPTIDES IN METALLOENDOPEPTIDASE

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