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- ChemComp-3Y6: 3-[(2R)-2-(dihydroxyboranyl)-2-{[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3Y6
NameName: 3-[(2R)-2-(dihydroxyboranyl)-2-{[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}ethyl]benzoic acid

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Chemical information

Composition
Formula: C24H25BN4O9 / Number of atoms: 63 / Formula weight: 524.288 / Formal charge: 0
Others

4x6t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3Y6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4X6T
History
Create componentDec 9, 2014
Initial releaseDec 23, 2015
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=C3C(=O)N(C=CN3C(=O)NC(c1ccc(O)cc1)C(=O)NC(B(O)O)Cc2cccc(C(=O)O)c2)CC
CACTVS 3.385CCN1C=CN(C(=O)N[CH](C(=O)N[CH](Cc2cccc(c2)C(O)=O)B(O)O)c3ccc(O)cc3)C(=O)C1=O
OpenEye OEToolkits 1.9.2B(C(Cc1cccc(c1)C(=O)O)NC(=O)C(c2ccc(cc2)O)NC(=O)N3C=CN(C(=O)C3=O)CC)(O)O

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SMILES CANONICAL

CACTVS 3.385CCN1C=CN(C(=O)N[C@@H](C(=O)N[C@@H](Cc2cccc(c2)C(O)=O)B(O)O)c3ccc(O)cc3)C(=O)C1=O
OpenEye OEToolkits 1.9.2B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)[C@@H](c2ccc(cc2)O)NC(=O)N3C=CN(C(=O)C3=O)CC)(O)O

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InChI

InChI 1.03InChI=1S/C24H25BN4O9/c1-2-28-10-11-29(22(33)21(28)32)24(36)27-19(15-6-8-17(30)9-7-15)20(31)26-18(25(37)38)13-14-4-3-5-16(12-14)23(34)35/h3-12,18-19,30,37-38H,2,13H2,1H3,(H,26,31)(H,27,36)(H,34,35)/t18-,19+/m0/s1

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InChIKey

InChI 1.03ALFFAZKBOABSLT-RBUKOAKNSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(2R)-2-(dihydroxyboranyl)-2-{[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}ethyl]benzoic acid
OpenEye OEToolkits 1.9.23-[(2R)-2-(dihydroxyboranyl)-2-[[(2R)-2-[[4-ethyl-2,3-bis(oxidanylidene)pyrazin-1-yl]carbonylamino]-2-(4-hydroxyphenyl)ethanoyl]amino]ethyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-4x6t:
M.tuberculosis betalactamase complexed with inhibitor EC19

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