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- ChemComp-CI8: 2-[2-[[5-[3-[bis(2-hydroxyethyl)-methyl-$l^{4}-azanyl]propoxy]-6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: CI8
NameName: 2-[2-[[5-[3-[bis(2-hydroxyethyl)-methyl-$l^{4}-azanyl]propoxy]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-5,6-bis(fluoranyl)-1,3-dihydroinden-2-yl]ethanoic acid

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Chemical information

Composition
Formula: C29H36F2N3O7S / Number of atoms: 78 / Formula weight: 608.674 / Formal charge: 1
Others

7qh1

Type: non-polymer / PDB classification: HETAIN / Three letter code: CI8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QH1
History
Create componentDec 14, 2021
Modify descriptorAug 22, 2022
Initial releaseDec 21, 2022
External linksUniChem / ChemSpider / PubChem / 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 3.385COc1cc2sc(CNC(=O)C3(CC(O)=O)Cc4cc(F)c(F)cc4C3)nc2cc1OCCC[N+](C)(CCO)CCO
OpenEye OEToolkits 2.0.7C[N+](CCCOc1cc2c(cc1OC)sc(n2)CNC(=O)C3(Cc4cc(c(cc4C3)F)F)CC(=O)O)(CCO)CCO

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SMILES CANONICAL

CACTVS 3.385COc1cc2sc(CNC(=O)C3(CC(O)=O)Cc4cc(F)c(F)cc4C3)nc2cc1OCCC[N+](C)(CCO)CCO
OpenEye OEToolkits 2.0.7C[N+](CCCOc1cc2c(cc1OC)sc(n2)CNC(=O)C3(Cc4cc(c(cc4C3)F)F)CC(=O)O)(CCO)CCO

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InChI

InChI 1.06InChI=1S/C29H35F2N3O7S/c1-34(5-7-35,6-8-36)4-3-9-41-24-12-22-25(13-23(24)40-2)42-26(33-22)17-32-28(39)29(16-27(37)38)14-18-10-20(30)21(31)11-19(18)15-29/h10-13,35-36H,3-9,14-17H2,1-2H3,(H-,32,37,38,39)/p+1

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InChIKey

InChI 1.06UAQCWVYDVQJIJQ-UHFFFAOYSA-O

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PDB entries

Showing all 1 items

PDB-7qh1:
Discovery and development of a novel inhaled antivirulence therapy for the treatment of Pseudomonas aeruginosa infections in patients with chronic respiratory disease

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