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- ChemComp-0RV: (2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S,5S)-5-(dimethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0RV
NameName: (2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-2H-pyrro
Synonyms: Meropenem, hydroxylated form
Commentantibiotic*YM

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Chemical information

Composition
Formula: C17H25N3O6S / Number of atoms: 52 / Formula weight: 399.462 / Formal charge: 0
Others

4eyl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0RV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EYL
History
Create componentMay 10, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / 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(O)C(C(O)C)C2N=C(C(SC1CC(C(=O)N(C)C)NC1)=C2C)C(=O)O
CACTVS 3.370C[CH](O)[CH]([CH]1N=C(C(O)=O)C(=C1C)S[CH]2CN[CH](C2)C(=O)N(C)C)C(O)=O
OpenEye OEToolkits 1.7.6CC1=C(C(=NC1C(C(C)O)C(=O)O)C(=O)O)SC2CC(NC2)C(=O)N(C)C

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SMILES CANONICAL

CACTVS 3.370C[C@@H](O)[C@H]([C@@H]1N=C(C(O)=O)C(=C1C)S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)C(O)=O
OpenEye OEToolkits 1.7.6CC1=C(C(=N[C@H]1[C@@H]([C@@H](C)O)C(=O)O)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)N(C)C

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InChI

InChI 1.03InChI=1S/C17H25N3O6S/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/h8-12,18,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t8-,9+,10+,11-,12-/m1/s1

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InChIKey

InChI 1.03AGLQJULLKPLWOW-YBXAARCKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-2H-pyrrole-5-carboxylic acid
OpenEye OEToolkits 1.7.6(2S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2H-pyrrole-5-carboxylic acid

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PDB entries

Showing all 2 items

PDB-4eyl:
Crystal structure of NDM-1 bound to hydrolyzed meropenem

PDB-4rbs:
Crystal Structure of New Delhi Metallo-beta-Lactamase-1 in the Complex with Hydrolyzed Meropenem

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