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- ChemComp-ACW: D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-B-METHYL-D-CYCLOPROPYLGLYCINE -

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Basic information

EntryDatabase: PDB chemical components / ID: ACW
NameName: D-(L-A-aminoadipoyl)-L-cysteinyl-B-methyl-D-cyclopropylglycine

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Chemical information

Composition
Formula: C15H25N3O6S / Number of atoms: 50 / Formula weight: 375.441 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: ACW
History
Create componentJun 13, 2006
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)O)C1(C)CC1)C(NC(=O)CCCC(C(=O)O)N)CS
CACTVS 3.341CC1(CC1)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC1(CC1)C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.341CC1(CC1)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC1(CC1)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C15H25N3O6S/c1-15(5-6-15)11(14(23)24)18-12(20)9(7-25)17-10(19)4-2-3-8(16)13(21)22/h8-9,11,25H,2-7,16H2,1H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t8-,9-,11-/m0/s1

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InChIKey

InChI 1.03RSWNRYJZSUJOPA-QXEWZRGKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~6~-[(1R)-2-{[(R)-carboxy(1-methylcyclopropyl)methyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine
OpenEye OEToolkits 1.5.0(2S)-2-amino-6-[[(2R)-1-[[(1R)-2-hydroxy-1-(1-methylcyclopropyl)-2-oxo-ethyl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid

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PDB entries

Showing all 1 items

PDB-2ivi:
Isopenicillin N Synthase From Aspergillus Nidulans (Anaerobic Ac- methyl-cyclopropylglycine Fe Complex)

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