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- ChemComp-ASV: DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ASV
NameName: delta-(L-alpha-aminoadipoyl)-L-cysteinyl-D-vinylglycine

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Chemical information

Composition
Formula: C13H21N3O6S / Number of atoms: 44 / Formula weight: 347.387 / Formal charge: 0
Others

1oc1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ASV / Model coordinates PDB-ID: 1OC1
History
Create componentFeb 3, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / Nikkaji / 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 10.04O=C(NC(\C=C)C(=O)O)C(NC(=O)CCCC(C(=O)O)N)CS
CACTVS 3.341N[CH](CCCC(=O)N[CH](CS)C(=O)N[CH](C=C)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C=CC(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.341N[C@@H](CCCC(=O)N[C@@H](CS)C(=O)N[C@H](C=C)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C=C[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/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8+,9-/m0/s1

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InChIKey

InChI 1.03JJJCGQKXGIRXKN-YIZRAAEISA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 4 items

PDB-1obn:
ISOPENICILLIN N SYNTHASE aminoadipoyl-cysteinyl-aminobutyrate-FE-NO COMPLEX

PDB-1oc1:
ISOPENICILLIN N SYNTHASE aminoadipoyl-cysteinyl-aminobutyrate-FE COMPLEX

PDB-1odm:
ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (ANAEROBIC AC-VINYLGLYCINE FE COMPLEX)

PDB-2wo7:
Isopenicillin N synthase with substrate analogue L,L,D-ACd2Ab (unexposed)

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