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- ChemComp-ZED: L-PROLINE, 1-[(2S)-3-MERCAPTO-2-METHYL-1-OXOPROPYL]-4-(PHENYLTHIO... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ZED
NameName: L-proline, 1-[(2S)-3-mercapto-2-methyl-1-oxopropyl]-4-(phenylthio)-, 4S
Synonyms: ZOFENOPRILAT
Commentinhibitor*YM

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Chemical information

Composition
Formula: C15H19NO3S2 / Number of atoms: 40 / Formula weight: 325.446 / Formal charge: 0
Others

2ewb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZED / Model coordinates PDB-ID: 2EWB
History
Create componentNov 11, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / Metabolights / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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(N2C(C(=O)O)CC(Sc1ccccc1)C2)C(C)CS
CACTVS 3.341C[CH](CS)C(=O)N1C[CH](C[CH]1C(O)=O)Sc2ccccc2
OpenEye OEToolkits 1.5.0CC(CS)C(=O)N1CC(CC1C(=O)O)Sc2ccccc2

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SMILES CANONICAL

CACTVS 3.341C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc2ccccc2
OpenEye OEToolkits 1.5.0C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(=O)O)Sc2ccccc2

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InChI

InChI 1.03InChI=1S/C15H19NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1

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InChIKey

InChI 1.03UQWLOWFDKAFKAP-WXHSDQCUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-(phenylsulfanyl)-L-proline
OpenEye OEToolkits 1.5.0(2S,4S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]-4-phenylsulfanyl-pyrrolidine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2ewb:
The crystal structure of Bovine Lens Leucine Aminopeptidase in complex with zofenoprilat

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