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- ChemComp-HJ3: (2R,4S)-2-[(1R)-1-{[(6S)-6-amino-6-carboxyhexanoyl]amino}-2-oxoet... -

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Basic information

EntryDatabase: PDB chemical components / ID: HJ3
NameName: (2R,4S)-2-[(1R)-1-{[(6S)-6-amino-6-carboxyhexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

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Chemical information

Composition
Formula: C15H25N3O6S / Number of atoms: 50 / Formula weight: 375.441 / Formal charge: 0
Others

3beb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HJ3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BEB
History
Create componentDec 18, 2007
Modify descriptorJun 4, 2011
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 10.04O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)CCCCC(C(=O)O)N
CACTVS 3.341CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)CCCC[CH](N)C(O)=O)C=O
OpenEye OEToolkits 1.5.0CC1(C(NC(S1)C(C=O)NC(=O)CCCCC(C(=O)O)N)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.341CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)CCCC[C@H](N)C(O)=O)C=O
OpenEye OEToolkits 1.5.0CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)CCCC[C@@H](C(=O)O)N)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C15H25N3O6S/c1-15(2)11(14(23)24)18-12(25-15)9(7-19)17-10(20)6-4-3-5-8(16)13(21)22/h7-9,11-12,18H,3-6,16H2,1-2H3,(H,17,20)(H,21,22)(H,23,24)/t8-,9+,11-,12+/m0/s1

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InChIKey

InChI 1.03AEEFBHZTXIEBJN-BSJXLVFVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,4S)-2-[(1R)-1-{[(6S)-6-amino-6-carboxyhexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits 1.5.0(2R,4S)-2-[(1R)-1-[[(6S)-6-amino-7-hydroxy-7-oxo-heptanoyl]amino]-2-oxo-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3beb:
Crystal structure of E. coli penicillin-binding protein 5 in complex with a peptide-mimetic penicillin

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