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- ChemComp-ETW: 5-[(4-methylphenyl)methylcarbamoyl]-2-(6-oxidanyl-3-oxidanylidene... -

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Basic information

EntryDatabase: PDB chemical components / ID: ETW
NameName: 5-[(4-methylphenyl)methylcarbamoyl]-2-(6-oxidanyl-3-oxidanylidene-4~{H}-xanthen-9-yl)benzoic acid

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Chemical information

Composition
Formula: C29H21NO6 / Number of atoms: 57 / Formula weight: 479.48 / Formal charge: 0
Others

6ga0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ETW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GA0
History
Create componentApr 11, 2018
Other modificationApr 11, 2018
Initial releaseMay 9, 2018
Other modificationOct 16, 2019
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 3.385Cc1ccc(CNC(=O)c2ccc(c(c2)C(O)=O)C3=C4C=CC(=O)C=C4Oc5cc(O)ccc35)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CNC(=O)c2ccc(c(c2)C(=O)O)C3=C4C=CC(=O)C=C4Oc5c3ccc(c5)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(CNC(=O)c2ccc(c(c2)C(O)=O)C3=C4C=CC(=O)C=C4Oc5cc(O)ccc35)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CNC(=O)c2ccc(c(c2)C(=O)O)C3=C4C=CC(=O)C=C4Oc5c3ccc(c5)O

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InChI

InChI 1.03InChI=1S/C29H21NO6/c1-16-2-4-17(5-3-16)15-30-28(33)18-6-9-21(24(12-18)29(34)35)27-22-10-7-19(31)13-25(22)36-26-14-20(32)8-11-23(26)27/h2-14,31H,15H2,1H3,(H,30,33)(H,34,35)

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InChIKey

InChI 1.03ZZMIQNRGHIJJKN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6ga0:
Crystal structure of a thermophilic O6-alkylguanine-DNA alkyltransferase-derived self-labeling protein-tag in covalent complex with SNAP-Vista Green

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