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- ChemComp-EB6: methyl (2~{S})-3-[4-[3-(4-methoxy-2-oxidanyl-phenyl)prop-2-ynoylo... -

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Basic information

EntryDatabase: PDB chemical components / ID: EB6
NameName: methyl (2~{S})-3-[4-[3-(4-methoxy-2-oxidanyl-phenyl)prop-2-ynoyloxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoate

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Chemical information

Composition
Formula: C33H27NO7 / Number of atoms: 68 / Formula weight: 549.57 / Formal charge: 0
Others

6jf0

Type: non-polymer / PDB classification: HETAIN / Three letter code: EB6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JF0
History
Create componentDec 6, 2019
Initial releaseFeb 12, 2020
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

CACTVS 3.385COC(=O)[CH](Cc1ccc(OC(=O)C#Cc2ccc(OC)cc2O)cc1)Nc3ccccc3C(=O)c4ccccc4
OpenEye OEToolkits 2.0.7COc1ccc(c(c1)O)C#CC(=O)Oc2ccc(cc2)CC(C(=O)OC)Nc3ccccc3C(=O)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385COC(=O)[C@H](Cc1ccc(OC(=O)C#Cc2ccc(OC)cc2O)cc1)Nc3ccccc3C(=O)c4ccccc4
OpenEye OEToolkits 2.0.7COc1ccc(c(c1)O)C#CC(=O)Oc2ccc(cc2)C[C@@H](C(=O)OC)Nc3ccccc3C(=O)c4ccccc4

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InChI

InChI 1.03InChI=1S/C33H27NO7/c1-39-26-18-14-23(30(35)21-26)15-19-31(36)41-25-16-12-22(13-17-25)20-29(33(38)40-2)34-28-11-7-6-10-27(28)32(37)24-8-4-3-5-9-24/h3-14,16-18,21,29,34-35H,20H2,1-2H3/t29-/m0/s1

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InChIKey

InChI 1.03CEHNFAIQCQNZKE-LJAQVGFWSA-N

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PDB entries

Showing all 1 items

PDB-6jf0:
Covalent labeling of hPPARg-LBD by turn-on fluorescent probe mediated by conjugate addition and cyclization

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