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- ChemComp-8YL: (2S,3R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8YL
NameName: (2S,3R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfan
Synonyms: Meropenem, hydrolyzed form
Commentantibiotic*YM

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Chemical information

Composition
Formula: C17H27N3O6S / Number of atoms: 54 / Formula weight: 401.478 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8YL / Ideal coordinates details: Corina
History
Create componentNov 8, 2017
Initial releaseDec 13, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / PubChem / PubChem_TPharma / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH](O)[CH]([CH]1NC(=C(S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6CC1C(NC(=C1SC2CC(NC2)C(=O)N(C)C)C(=O)O)C(C(C)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@H]([C@@H]1NC(=C(S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)N(C)C)C(=O)O)[C@@H]([C@@H](C)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C17H27N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-12,18-19,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t7-,8-,9+,10+,11-,12-/m1/s1

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InChIKey

InChI 1.03ILVWWUFTACAPIZ-PQTSNVLCSA-N

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PDB entries

Showing all 4 items

PDB-5n0h:
Crystal structure of NDM-1 in complex with hydrolyzed meropenem - new refinement

PDB-5ypm:
Crystal structure of NDM-1 bound to hydrolyzed meropenem representing an EI1 complex

PDB-6zw2:
Crystal structure of OXA-10loop48 in complex with hydrolyzed meropenem

PDB-7llb:
Crystal structure of KPC-2 S70G/T215P mutant with hydrolyzed meropenem

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