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- ChemComp-IYO: [9-[2-carboxy-5-[2-[2-[5-(methylsulfonylamino)pentoxy]ethoxy]ethy... -

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Basic information

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

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Chemical information

Composition
Formula: C35H45N4O8S / Number of atoms: 93 / Formula weight: 681.819 / Formal charge: 1
Others

7zj0

Type: non-polymer / PDB classification: HETAIN / Three letter code: IYO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZJ0
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)NCCOCCOCCCCCN[S](C)(=O)=O)=[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)NCCOCCOCCCCCNS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCN[S](C)(=O)=O)=[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)NCCOCCOCCCCCNS(=O)(=O)C

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InChI

InChI 1.06InChI=1S/C35H44N4O8S/c1-38(2)25-10-13-28-31(22-25)47-32-23-26(39(3)4)11-14-29(32)33(28)30-21-24(9-12-27(30)35(41)42)34(40)36-16-18-46-20-19-45-17-8-6-7-15-37-48(5,43)44/h9-14,21-23,37H,6-8,15-20H2,1-5H3,(H-,36,40,41,42)/p+1

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InChIKey

InChI 1.06AKUULRQTVFOLNZ-UHFFFAOYSA-O

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PDB entries

Showing all 1 items

PDB-7zj0:
X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a pentylmethanesulfonamide tetramethylrhodamine ligand (TMR-S5)

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