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- ChemComp-WCD: (2R,3R,5R)-3-{[2-({N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-be... -

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Basic information

EntryDatabase: PDB chemical components / ID: WCD
NameName: (2R,3R,5R)-3-{[2-({N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Synonyms: (2R)-pantetheinylated carbapenam

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Chemical information

Composition
Formula: C18H29N3O7S / Number of atoms: 58 / Formula weight: 431.504 / Formal charge: 0
Others

7kdy

Type: non-polymer / PDB classification: HETAIN / Three letter code: WCD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KDY
History
Create componentOct 12, 2020
Initial releaseJan 12, 2022
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 12.01C(O)C(C)(C)C(O)C(NCCC(NCCSC1C(N2C(CC2C1)=O)C(O)=O)=O)=O
CACTVS 3.385CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCS[CH]1C[CH]2CC(=O)N2[CH]1C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(CO)C(C(=O)NCCC(=O)NCCSC1CC2CC(=O)N2C1C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS[C@@H]1C[C@H]2CC(=O)N2[C@@H]1C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS[C@@H]1C[C@H]2CC(=O)N2[C@@H]1C(=O)O)O

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InChI

InChI 1.03InChI=1S/C18H29N3O7S/c1-18(2,9-22)15(25)16(26)20-4-3-12(23)19-5-6-29-11-7-10-8-13(24)21(10)14(11)17(27)28/h10-11,14-15,22,25H,3-9H2,1-2H3,(H,19,23)(H,20,26)(H,27,28)/t10-,11+,14-,15-/m0/s1

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InChIKey

InChI 1.03XJMYKDFZQNYDFC-JLUCKKNBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R,5R)-3-{[2-({N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
OpenEye OEToolkits 2.0.7(2~{R},3~{R},5~{R})-3-[2-[3-[[(2~{R})-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxidanylidene-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7kdy:
Crystal structure of Streptomyces tokunonesis TokK with hydroxycobalamin, 5'-deoxyadenosine, methionine, and (2R)-pantetheinylated carbapenam

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