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- ChemComp-59J: (2R,5R)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 59J
NameName: (2R,5R)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl]-5-methyl-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

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Chemical information

Composition
Formula: C23H27N5O9S / Number of atoms: 65 / Formula weight: 549.554 / Formal charge: 0
Others

5df9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 59J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DF9
History
Create componentAug 27, 2015
Initial releaseJan 13, 2016
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 12.01c1(ccc(cc1)O)C(NC(=O)N2CCN(C(C2=O)=O)CC)C(=O)NC(C3SCC(C(=N3)C(O)=O)C)C(=O)O
CACTVS 3.385CCN1CCN(C(=O)N[CH](C(=O)N[CH]([CH]2SC[CH](C)C(=N2)C(O)=O)C(O)=O)c3ccc(O)cc3)C(=O)C1=O
OpenEye OEToolkits 1.9.2CCN1CCN(C(=O)C1=O)C(=O)NC(c2ccc(cc2)O)C(=O)NC(C3N=C(C(CS3)C)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]([C@H]2SC[C@H](C)C(=N2)C(O)=O)C(O)=O)c3ccc(O)cc3)C(=O)C1=O
OpenEye OEToolkits 1.9.2CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccc(cc2)O)C(=O)N[C@@H]([C@@H]3N=C([C@H](CS3)C)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C23H27N5O9S/c1-3-27-8-9-28(20(32)19(27)31)23(37)26-15(12-4-6-13(29)7-5-12)17(30)24-16(22(35)36)18-25-14(21(33)34)11(2)10-38-18/h4-7,11,15-16,18,29H,3,8-10H2,1-2H3,(H,24,30)(H,26,37)(H,33,34)(H,35,36)/t11-,15+,16-,18+/m0/s1

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InChIKey

InChI 1.03YNTRKCUUJNUMAH-QOQPWIFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,5R)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl]-5-methyl-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
OpenEye OEToolkits 1.9.2(2R,5R)-2-[(1R)-1-[[(2R)-2-[[4-ethyl-2,3-bis(oxidanylidene)piperazin-1-yl]carbonylamino]-2-(4-hydroxyphenyl)ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-methyl-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5df9:
CRYSTAL STRUCTURE OF PENICILLIN-BINDING PROTEIN 3 IN COMPLEX WITH DEACYLATED PRODUCT OF CEFOPERAZONE

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