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- ChemComp-RJB: 2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: RJB
NameName: 2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]ethanoic acid

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Chemical information

Composition
Formula: C20H18N2O3S / Number of atoms: 44 / Formula weight: 366.434 / Formal charge: 0
Others

7ajr

Type: non-polymer / PDB classification: HETAIN / Three letter code: RJB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AJR
History
Create componentSep 30, 2020
Initial releaseFeb 10, 2021
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 3.385OC(=O)CC1(Cc2ccccc2C1)C(=O)NCc3sc4ccccc4n3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(C2)(CC(=O)O)C(=O)NCc3nc4ccccc4s3

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SMILES CANONICAL

CACTVS 3.385OC(=O)CC1(Cc2ccccc2C1)C(=O)NCc3sc4ccccc4n3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(C2)(CC(=O)O)C(=O)NCc3nc4ccccc4s3

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InChI

InChI 1.03InChI=1S/C20H18N2O3S/c23-18(24)11-20(9-13-5-1-2-6-14(13)10-20)19(25)21-12-17-22-15-7-3-4-8-16(15)26-17/h1-8H,9-12H2,(H,21,25)(H,23,24)

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InChIKey

InChI 1.03OYMIHDNBNWVHIU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ajr:
Virtual screening approach leading to the identification of a novel and tractable series of Pseudomonas aeruginosa elastase inhibitors

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