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- ChemComp-8QA: (2S)-2-azanyl-6-[(5-oxidanyl-5-oxidanylidene-pentanethioyl)amino]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8QA
NameName: (2S)-2-azanyl-6-[(5-oxidanyl-5-oxidanylidene-pentanethioyl)amino]hexanoic acid

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Chemical information

Composition
Formula: C11H20N2O4S / Number of atoms: 38 / Formula weight: 276.352 / Formal charge: 0
Others

7x3p

Type: peptide-like / PDB classification: HETAIN / Three letter code: 8QA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7X3P
History
Create componentMar 9, 2022
Initial releaseSep 6, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385N[CH](CCCCNC(=S)CCCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7C(CCNC(=S)CCCC(=O)O)CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CCCCNC(=S)CCCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7C(CCNC(=S)CCCC(=O)O)C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C11H20N2O4S/c12-8(11(16)17)4-1-2-7-13-9(18)5-3-6-10(14)15/h8H,1-7,12H2,(H,13,18)(H,14,15)(H,16,17)/t8-/m0/s1

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InChIKey

InChI 1.03MFVOLMDATMMURW-QMMMGPOBSA-N

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