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- ChemComp-IYL: [9-[2-carboxy-5-[2-[2-(5-oxidanylpentoxy)ethoxy]ethylcarbamoyl]ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: IYL
NameName: [9-[2-carboxy-5-[2-[2-(5-oxidanylpentoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium

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Chemical information

Composition
Formula: C34H42N3O7 / Number of atoms: 86 / Formula weight: 604.713 / Formal charge: 1
Others

7ziz

Type: non-polymer / PDB classification: HETAIN / Three letter code: IYL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZIZ
History
Create componentApr 20, 2022
Modify descriptorAug 22, 2022
Initial releaseFeb 22, 2023
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 3.385CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCO)=[N+](C)C)c1
OpenEye OEToolkits 2.0.7CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCO

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SMILES CANONICAL

CACTVS 3.385CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCO)=[N+](C)C)c1
OpenEye OEToolkits 2.0.7CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCO

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InChI

InChI 1.06InChI=1S/C34H41N3O7/c1-36(2)24-9-12-27-30(21-24)44-31-22-25(37(3)4)10-13-28(31)32(27)29-20-23(8-11-26(29)34(40)41)33(39)35-14-17-43-19-18-42-16-7-5-6-15-38/h8-13,20-22,38H,5-7,14-19H2,1-4H3,(H-,35,39,40,41)/p+1

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InChIKey

InChI 1.06JWWZUBNFGVWRTE-UHFFFAOYSA-O

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PDB entries

Showing all 1 items

PDB-7ziz:
X-ray structure of the dead variant haloalkane dehalogenase HaloTag7-D106A bound to a pentanol tetramethylrhodamine ligand (TMR-Hy5)

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