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- ChemComp-OCV: N6-[(1R)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERCAPTOMETHYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: OCV
NameName: N6-[(1R)-2-{[(1R)-1-carboxy-2-methylpropyl]oxy}-1-(mercaptomethyl)-2-oxoethyl]-6-oxo-D-lysine
Synonyms: L-D-(A-AMINOADIPOYL)-L-CYSTEINE D-A-HYDROXYISOVALERYL ESTER

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Chemical information

Composition
Formula: C14H24N2O7S / Number of atoms: 48 / Formula weight: 364.415 / Formal charge: 0
Others

1hb1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OCV / Model coordinates PDB-ID: 1HB1
History
Create componentApr 12, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / 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(OC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)CS
CACTVS 3.341CC(C)[CH](OC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)O)OC(=O)C(CS)NC(=O)CCCC(C(=O)O)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C14H24N2O7S/c1-7(2)11(13(20)21)23-14(22)9(6-24)16-10(17)5-3-4-8(15)12(18)19/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)/t8-,9-,11+/m0/s1

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InChIKey

InChI 1.03HSEGTKOWKZOZDX-ATZCPNFKSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1hb1:
ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (ANAEROBIC ACOV FE COMPLEX)

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