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- ChemComp-E40: (2R)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-hydroxy-2-{[(4'... -

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Basic information

EntryDatabase: PDB chemical components / ID: E40
NameName: (2R)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-hydroxy-2-{[(4'-methoxybiphenyl-4-yl)sulfonyl](propan-2-yloxy)amino}butanamide
Synonyms: EN140

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Chemical information

Composition
Formula: C28H29N3O8S / Number of atoms: 69 / Formula weight: 567.61 / Formal charge: 0
Others

4wzv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E40 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WZV
History
Create componentNov 22, 2014
Initial releaseAug 26, 2015
Modify synonymsMar 1, 2021
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 12.01O=S(=O)(c2ccc(c1ccc(OC)cc1)cc2)N(OC(C)C)C(C(=O)NO)CCN4C(=O)c3ccccc3C4=O
CACTVS 3.385COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N(OC(C)C)[CH](CCN3C(=O)c4ccccc4C3=O)C(=O)NO
OpenEye OEToolkits 1.9.2CC(C)ON(C(CCN1C(=O)c2ccccc2C1=O)C(=O)NO)S(=O)(=O)c3ccc(cc3)c4ccc(cc4)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N(OC(C)C)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO
OpenEye OEToolkits 1.9.2CC(C)ON([C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)NO)S(=O)(=O)c3ccc(cc3)c4ccc(cc4)OC

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InChI

InChI 1.03InChI=1S/C28H29N3O8S/c1-18(2)39-31(40(36,37)22-14-10-20(11-15-22)19-8-12-21(38-3)13-9-19)25(26(32)29-35)16-17-30-27(33)23-6-4-5-7-24(23)28(30)34/h4-15,18,25,35H,16-17H2,1-3H3,(H,29,32)/t25-/m1/s1

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InChIKey

InChI 1.03WQCXDERWRJMJQA-RUZDIDTESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-hydroxy-2-{[(4'-methoxybiphenyl-4-yl)sulfonyl](propan-2-yloxy)amino}butanamide
OpenEye OEToolkits 1.9.2(2R)-4-[1,3-bis(oxidanylidene)isoindol-2-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxy-amino]-N-oxidanyl-butanamide

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PDB entries

Showing all 1 items

PDB-4wzv:
Crystal structure of a hydroxamate based inhibitor EN140 in complex with the MMP-9 catalytic domain

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