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- ChemComp-4J6: (4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4J6
NameName: (4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid
Synonyms: Doripenem(open form, pyrroline tautomer form 1, SP2 connection to Thio)

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Chemical information

Composition
Formula: C15H26N4O6S2 / Number of atoms: 53 / Formula weight: 422.52 / Formal charge: 0
Others

3pae

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4J6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PAE
History
Create componentNov 18, 2015
Initial releaseNov 25, 2015
Other modificationSep 15, 2016
Modify synonymsSep 19, 2016
Modify synonymsMar 13, 2021
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 12.01CC(O)C(C=O)C2NC(C(O)=O)=C(SC1CNC(CNS(N)(=O)=O)C1)C2C
CACTVS 3.385C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2CN[CH](CN[S](N)(=O)=O)C2)[CH]1C)C(O)=O
OpenEye OEToolkits 1.7.6CC1C(NC(=C1SC2CC(NC2)CNS(=O)(=O)N)C(=O)O)C(C=O)C(C)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2CN[C@H](CN[S](N)(=O)=O)C2)[C@@H]1C)C(O)=O
OpenEye OEToolkits 1.7.6C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)CNS(=O)(=O)N)C(=O)O)[C@H](C=O)[C@@H](C)O

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InChI

InChI 1.03InChI=1S/C15H26N4O6S2/c1-7-12(11(6-20)8(2)21)19-13(15(22)23)14(7)26-10-3-9(17-5-10)4-18-27(16,24)25/h6-12,17-19,21H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1

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InChIKey

InChI 1.03QJKQOMNNBOTMCR-PQTSNVLCSA-N

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SYSTEMATIC NAME

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

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