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- ChemComp-MEM: (4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfa... -

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Basic information

EntryDatabase: PDB chemical components / ID: MEM
NameName: (4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Synonyms: Meropenem (closed form)

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Chemical information

Composition
Formula: C17H25N3O5S / Number of atoms: 51 / Formula weight: 383.463 / Formal charge: 0
Others

4euz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MEM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EUZ
History
Create componentApr 30, 2012
Modify synonymsMar 1, 2021
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 12.01O=C(N(C)C)C3NCC(SC2=C(C(=O)O)N1C(=O)C(C(O)C)C1C2C)C3
CACTVS 3.370C[CH](O)[CH]1[CH]2[CH](C)C(=C(N2C1=O)C(O)=O)S[CH]3CN[CH](C3)C(=O)N(C)C
OpenEye OEToolkits 1.7.6CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O

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SMILES CANONICAL

CACTVS 3.370C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(O)=O)S[C@@H]3CN[C@@H](C3)C(=O)N(C)C
OpenEye OEToolkits 1.7.6C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@@H](C)O

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InChI

InChI 1.03InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1

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InChIKey

InChI 1.03DMJNNHOOLUXYBV-PQTSNVLCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
OpenEye OEToolkits 1.7.6(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4euz:
Crystal structure of serratia fonticola carbapenemase SFC-1 S70A-Meropenem complex

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