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- ChemComp-1RG: (4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1RG
NameName: (4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
Synonyms: ERTAPENEM, bound form PRE-ISOMERIZED
WikipediaWikipedia - Ertapenem:

Ertapenem, sold under the brand name Invanz, is a carbapenem antibiotic medication used for the treatment of infections of the abdomen, the lungs, the upper part of the female reproductive system, and the diabetic foot.

The most common side effects include diarrhoea, nausea (feeling sick), headache, and problems around the area where the medicine is infused. It can significantly reduce the concentrations of valproic acid, an anti-seizure medication, in the blood to the point where it loses its effectiveness.

Ertapenem was approved for medical use in the United States in November 2001, and in the European Union in April 2002...

Commentmedication, antibiotic*YM

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Chemical information

Composition
Formula: C22H27N3O7S / Number of atoms: 60 / Formula weight: 477.531 / Formal charge: 0
Others

3m6b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1RG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3M6B
History
Create componentOct 19, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMay 9, 2012
Modify synonymsMar 13, 2021
External linksUniChem / PubChem / ZINC / 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(O)c1cc(ccc1)NC(=O)C3NCC(SC2=C(C(=O)O)NC(C2C)C(C=O)C(O)C)C3
CACTVS 3.370C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O
OpenEye OEToolkits 1.7.6CC1C(NC(=C1SC2CC(NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)C(C=O)C(C)O

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SMILES CANONICAL

CACTVS 3.370C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O
OpenEye OEToolkits 1.7.6C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)[C@H](C=O)[C@@H](C)O

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InChI

InChI 1.03InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,23,25,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-/m1/s1

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InChIKey

InChI 1.03PGRRQYXTRXQDDJ-SKHPLXCOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
OpenEye OEToolkits 1.7.6(2S,3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid

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