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- ChemComp-IM2: (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: IM2
NameName: (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox
Synonyms: IMIPENEM, open form; N-FORMIMIDOYL-THIENAMYCINE, open form
Commentantibiotic*YM

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Chemical information

Composition
Formula: C12H19N3O4S / Number of atoms: 39 / Formula weight: 301.362 / Formal charge: 0
Others

1bt5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IM2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1BT5
History
Create componentJul 13, 1999
Modify descriptorJun 4, 2011
Modify nameJul 12, 2011
Modify synonymsNov 16, 2011
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)C1=C(SCCNC=[N@H])CC(N1)C(C=O)C(O)C
CACTVS 3.370C[CH](O)[CH](C=O)[CH]1CC(=C(N1)C(O)=O)SCCNC=N
OpenEye OEToolkits 1.7.6CC(C(C=O)C1CC(=C(N1)C(=O)O)SCCNC=N)O

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SMILES CANONICAL

CACTVS 3.370C[C@@H](O)[C@@H](C=O)[C@H]1CC(=C(N1)C(O)=O)SCCNC=N
OpenEye OEToolkits 1.7.6[H]/N=C/NCCSC1=C(N[C@H](C1)[C@H](C=O)[C@@H](C)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C12H19N3O4S/c1-7(17)8(5-16)9-4-10(11(15-9)12(18)19)20-3-2-14-6-13/h5-9,15,17H,2-4H2,1H3,(H2,13,14)(H,18,19)/t7-,8-,9-/m1/s1

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InChIKey

InChI 1.03UACUABDJLSUFFC-IWSPIJDZSA-N

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SYSTEMATIC NAME

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

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