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- ChemComp-WT4: N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-methyl-D-cysteine -

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Basic information

EntryDatabase: PDB chemical components / ID: WT4
NameName: N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-methyl-D-cysteine

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Chemical information

Composition
Formula: C14H25N3O6S2 / Number of atoms: 50 / Formula weight: 395.495 / Formal charge: 0
Others

UN1

HCS

060

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WT4 / Ideal coordinates details: Corina / Subcomponent: UN1, HCS, 060
History
Create componentJan 25, 2013
Initial releaseMar 20, 2013
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 12.01O=C(NC(C(=O)O)CSC)C(NC(=O)CCCC(C(=O)O)N)CCS
CACTVS 3.370CSC[CH](NC(=O)[CH](CCS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6CSCC(C(=O)O)NC(=O)C(CCS)NC(=O)CCCC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.370CSC[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6CSC[C@H](C(=O)O)NC(=O)[C@H](CCS)NC(=O)CCC[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C14H25N3O6S2/c1-25-7-10(14(22)23)17-12(19)9(5-6-24)16-11(18)4-2-3-8(15)13(20)21/h8-10,24H,2-7,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,10+/m0/s1

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InChIKey

InChI 1.03QPRNCXQXRPJRSM-LPEHRKFASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-methyl-D-cysteine
OpenEye OEToolkits 1.7.6(2S)-2-azanyl-6-[[(2S)-1-[[(2S)-3-methylsulfanyl-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-4-sulfanyl-butan-2-yl]amino]-6-oxidanylidene-hexanoic acid

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PDB entries

Showing all 1 items

PDB-3zky:
Isopenicillin N synthase with substrate analogue AhCmC

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