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- ChemComp-3LU: 1-({(2R)-4-carboxy-2-[(R)-carboxy{[(2R)-2-phenyl-2-sulfoacetyl]am... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3LU
NameName: 1-({(2R)-4-carboxy-2-[(R)-carboxy{[(2R)-2-phenyl-2-sulfoacetyl]amino}methyl]-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyr
Synonyms: Cefsulodin, bound form
Commentantibiotic*YM

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Chemical information

Composition
Formula: C21H22N3O8S2 / Number of atoms: 56 / Formula weight: 508.545 / Formal charge: 1
Others

4rdd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3LU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RDD
History
Create componentSep 19, 2014
Other modificationSep 23, 2014
Other modificationDec 11, 2014
Initial releaseJul 1, 2015
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=S(=O)(O)C(c1ccccc1)C(=O)NC(C(=O)O)C2SCC(=C(N2)C(=O)O)C[n+]3ccccc3
CACTVS 3.385OC(=O)[CH](NC(=O)[CH](c1ccccc1)[S](O)(=O)=O)[CH]2NC(=C(CS2)C[n+]3ccccc3)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(C(=O)NC(C2NC(=C(CS2)C[n+]3ccccc3)C(=O)O)C(=O)O)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H](NC(=O)[C@@H](c1ccccc1)[S](O)(=O)=O)[C@@H]2NC(=C(CS2)C[n+]3ccccc3)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@H](C(=O)N[C@@H]([C@@H]2NC(=C(CS2)C[n+]3ccccc3)C(=O)O)C(=O)O)S(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C21H21N3O8S2/c25-18(17(34(30,31)32)13-7-3-1-4-8-13)22-16(21(28)29)19-23-15(20(26)27)14(12-33-19)11-24-9-5-2-6-10-24/h1-10,16-17,19,23H,11-12H2,(H3-,22,25,26,27,28,29,30,31,32)/p+1/t16-,17+,19+/m0/s1

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InChIKey

InChI 1.03UZIDEBFKNVWIPU-YQVWRLOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.011-({(2R)-4-carboxy-2-[(R)-carboxy{[(2R)-2-phenyl-2-sulfoacetyl]amino}methyl]-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium
OpenEye OEToolkits 1.7.6(2R)-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-[[(2R)-2-phenyl-2-sulfo-ethanoyl]amino]ethyl]-5-(pyridin-1-ium-1-ylmethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4rdd:
Co-crystal structure of SHP2 in complex with a Cefsulodin derivative

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