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- ChemComp-0QI: O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]-L-tyrosine -

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Basic information

EntryDatabase: PDB chemical components / ID: 0QI
NameName: O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]-L-tyrosine

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Chemical information

Composition
Formula: C17H25NO4S / Number of atoms: 48 / Formula weight: 339.45 / Formal charge: 0
Others

1atl

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0QI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1ATL / Model coordinates details: not provided
History
Create componentNov 10, 2008
Modify subcomponent listNov 10, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 12.01O=C(O)C(NC(=O)C(CC(C)C)CS)Cc1ccc(OC)cc1
CACTVS 3.370COc1ccc(C[CH](NC(=O)[CH](CS)CC(C)C)C(O)=O)cc1
OpenEye OEToolkits 1.7.0CC(C)CC(CS)C(=O)NC(Cc1ccc(cc1)OC)C(=O)O

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SMILES CANONICAL

CACTVS 3.370COc1ccc(C[C@H](NC(=O)[C@@H](CS)CC(C)C)C(O)=O)cc1
OpenEye OEToolkits 1.7.0CC(C)C[C@H](CS)C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)O

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InChI

InChI 1.03InChI=1S/C17H25NO4S/c1-11(2)8-13(10-23)16(19)18-15(17(20)21)9-12-4-6-14(22-3)7-5-12/h4-7,11,13,15,23H,8-10H2,1-3H3,(H,18,19)(H,20,21)/t13-,15+/m1/s1

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InChIKey

InChI 1.03PRPWYZNFKBFGFI-HIFRSBDPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]-L-tyrosine
OpenEye OEToolkits 1.7.0(2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]propanoic acid

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PDB entries

Showing all 1 items

PDB-1atl:
Structural interaction of natural and synthetic inhibitors with the VENOM METALLOPROTEINASE, ATROLYSIN C (FORM-D)

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