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- ChemComp-SCV: N6-[(1S)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERCAPTOCARBON... -

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Basic information

EntryDatabase: PDB chemical components / ID: SCV
NameName: N6-[(1S)-2-{[(1R)-1-carboxy-2-methylpropyl]oxy}-1-(mercaptocarbonyl)-2-oxoethyl]-6-oxo-L-lysine
Synonyms: L-D-(A-AMINOADIPOYL)-L-(B-OXO)-CYSTEINE

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Chemical information

Composition
Formula: C14H22N2O8S / Number of atoms: 47 / Formula weight: 378.398 / Formal charge: 0
Others

1hb2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SCV / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1HB2
History
Create componentApr 20, 2001
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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)C(=O)S
CACTVS 3.341CC(C)[CH](OC(=O)[CH](NC(=O)CCC[CH](N)C(O)=O)C(S)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)O)OC(=O)C(C(=O)S)NC(=O)CCCC(C(=O)O)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C14H22N2O8S/c1-6(2)10(12(20)21)24-13(22)9(14(23)25)16-8(17)5-3-4-7(15)11(18)19/h6-7,9-10H,3-5,15H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)(H,23,25)/t7-,9+,10+/m0/s1

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InChIKey

InChI 1.03INECXHJFYVKZHW-FXBDTBDDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~6~-[(1R)-2-{[(1R)-1-carboxy-2-methylpropyl]oxy}-2-oxo-1-(sulfanylcarbonyl)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-1,3-dioxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid

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PDB entries

Showing all 3 items

PDB-1hb2:
ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (OXYGEN EXPOSED PRODUCT FROM ANAEROBIC ACOV FE COMPLEX)

PDB-1hb3:
ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (OXYGEN EXPOSED PRODUCT FROM ANAEROBIC ACOV FE COMPLEX)

PDB-1hb4:
ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (OXYGEN EXPOSED PRODUCT FROM ANAEROBIC ACOV FE COMPLEX)

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