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- ChemComp-8YF: (2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8YF
NameName: (2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1H-pyrrole
Synonyms: Imipenem, hydrolyzed form
Commentantibiotic*YM

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Chemical information

Composition
Formula: C12H19N3O5S / Number of atoms: 40 / Formula weight: 317.361 / Formal charge: 0
Others

5ypi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8YF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YPI
History
Create componentNov 8, 2017
Initial releaseFeb 21, 2018
Modify synonymsJun 5, 2020
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

CACTVS 3.385C[CH](O)[CH]([CH]1CC(=C(N1)C(O)=O)SCCNC=N)C(O)=O
OpenEye OEToolkits 2.0.6CC(C(C1CC(=C(N1)C(=O)O)SCCNC=N)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@H]([C@H]1CC(=C(N1)C(O)=O)SCCNC=N)C(O)=O
OpenEye OEToolkits 2.0.6[H]/N=C/NCCSC1=C(N[C@H](C1)[C@@H]([C@@H](C)O)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C12H19N3O5S/c1-6(16)9(11(17)18)7-4-8(10(15-7)12(19)20)21-3-2-14-5-13/h5-7,9,15-16H,2-4H2,1H3,(H2,13,14)(H,17,18)(H,19,20)/t6-,7-,9-/m1/s1

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InChIKey

InChI 1.03KSLAOLVLEKIZMQ-ZXFLCMHBSA-N

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PDB entries

Showing all 6 items

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

PDB-6rzr:
Structure of IMP-13 metallo-beta-lactamase complexed with hydrolysed imipenem

PDB-6xj8:
KPC-2 N170A mutant bound to hydrolyzed imipenem at 2.05 A

PDB-7lnl:
Crystal structure of KPC-2 S70G/T215P mutant with hydrolyzed imipenem

PDB-7lr9:
Crystal structure of KPC-2 S70G/T215P mutant with hydrolyzed imipenem

PDB-8qnz:
OXA-48 with carbamylated Lys73 in complex with hydrolysed Imipenem and bromide ion competing for binding with Arg250 at neutral pH

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