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- ChemComp-MXR: (2S,3R,4S)-4-{[(3S,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfa... -

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Basic information

EntryDatabase: PDB chemical components / ID: MXR
NameName: (2S,3R,4S)-4-{[(3S,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
Synonyms: meropenem bound form (tautomerism)

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Chemical information

Composition
Formula: C17H27N3O5S / Number of atoms: 53 / Formula weight: 385.478 / Formal charge: 0
Others

3vyp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MXR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VYP
History
Create componentOct 2, 2012
Initial releaseJun 19, 2013
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(O)C2=NC(C(C2SC1CC(C(=O)N(C)C)NC1)C)C(C=O)C(O)C
CACTVS 3.370C[CH](O)[CH](C=O)[CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O
OpenEye OEToolkits 1.7.6CC1C(C(=NC1C(C=O)C(C)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=O)[C@@H]1N=C([C@@H](S[C@@H]2CN[C@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O
OpenEye OEToolkits 1.7.6C[C@H]1[C@@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)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/C17H27N3O5S/c1-8-13(11(7-21)9(2)22)19-14(17(24)25)15(8)26-10-5-12(18-6-10)16(23)20(3)4/h7-13,15,18,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10+,11-,12-,13-,15+/m1/s1

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InChIKey

InChI 1.03UUIYVKJXUXGPKB-DKLFCYGSSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 4 items

PDB-3vyp:
Crystal structure of Mycobacterium tuberculosis L,D-transpeptidase LdtMt2-N140 adduct with meropenem

PDB-6ntw:
Crystal structure of E. coli YcbB

PDB-6ntz:
Crystal structure of E. coli PBP5-meropenem

PDB-7ajx:
The X-ray Structure of L,D-transpeptidase LdtA from Vibrio cholerae in complex with meropenem

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