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- ChemComp-SD2: N-(SULFANYLACETYL)TYROSYLPROLYLMETHIONINAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: SD2
NameName: N-(sulfanylacetyl)tyrosylprolylmethioninamide

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Chemical information

Composition
Formula: C21H30N4O5S2 / Number of atoms: 62 / Formula weight: 482.617 / Formal charge: 0
OthersType: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: X / Three letter code: SD2
History
Create componentJul 10, 2003
Modify descriptorJun 4, 2011
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(NC(C(=O)N)CCSC)C2N(C(=O)C(NC(=O)CS)Cc1ccc(O)cc1)CCC2
CACTVS 3.341CSCC[CH](NC(=O)[CH]1CCCN1C(=O)[CH](Cc2ccc(O)cc2)NC(=O)CS)C(N)=O
OpenEye OEToolkits 1.5.0CSCCC(C(=O)N)NC(=O)C1CCCN1C(=O)C(Cc2ccc(cc2)O)NC(=O)CS

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SMILES CANONICAL

CACTVS 3.341CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CS)C(N)=O
OpenEye OEToolkits 1.5.0CSCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccc(cc2)O)NC(=O)CS

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InChI

InChI 1.03InChI=1S/C21H30N4O5S2/c1-32-10-8-15(19(22)28)24-20(29)17-3-2-9-25(17)21(30)16(23-18(27)12-31)11-13-4-6-14(26)7-5-13/h4-7,15-17,26,31H,2-3,8-12H2,1H3,(H2,22,28)(H,23,27)(H,24,29)/t15-,16-,17-/m0/s1

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InChIKey

InChI 1.03LNLWXWOYQHAKTD-ULQDDVLXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(sulfanylacetyl)-L-tyrosyl-L-prolyl-L-methioninamide
OpenEye OEToolkits 1.5.0(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxo-butan-2-yl]-1-[(2S)-3-(4-hydroxyphenyl)-2-(2-sulfanylethanoylamino)propanoyl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1pwq:
Crystal structure of Anthrax Lethal Factor complexed with Thioacetyl-Tyr-Pro-Met-Amide, a metal-chelating peptidyl small molecule inhibitor

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