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- ChemComp-37V: {2-[(1,3-benzothiazol-2-ylmethyl)carbamoyl]-5-fluorophenoxy}aceti... -

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Basic information

EntryDatabase: PDB chemical components / ID: 37V
NameName: {2-[(1,3-benzothiazol-2-ylmethyl)carbamoyl]-5-fluorophenoxy}acetic acid

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Chemical information

Composition
Formula: C17H13FN2O4S / Number of atoms: 38 / Formula weight: 360.36 / Formal charge: 0
Others

4qr6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 37V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QR6
History
Create componentJul 1, 2014
Initial releaseAug 12, 2015
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(O)COc1cc(F)ccc1C(=O)NCc2nc3ccccc3s2
CACTVS 3.385OC(=O)COc1cc(F)ccc1C(=O)NCc2sc3ccccc3n2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)nc(s2)CNC(=O)c3ccc(cc3OCC(=O)O)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)COc1cc(F)ccc1C(=O)NCc2sc3ccccc3n2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)nc(s2)CNC(=O)c3ccc(cc3OCC(=O)O)F

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InChI

InChI 1.03InChI=1S/C17H13FN2O4S/c18-10-5-6-11(13(7-10)24-9-16(21)22)17(23)19-8-15-20-12-3-1-2-4-14(12)25-15/h1-7H,8-9H2,(H,19,23)(H,21,22)

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InChIKey

InChI 1.03XHXQDRCYBSVXOU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{2-[(1,3-benzothiazol-2-ylmethyl)carbamoyl]-5-fluorophenoxy}acetic acid
OpenEye OEToolkits 1.7.62-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-5-fluoranyl-phenoxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4qr6:
Human Aldose Reductase complexed with a ligand with an IDD structure (2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-5-fluoro-phenoxy]acetic acid) at 1.05 A

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