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- ChemComp-3NA: {3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-INDOL-1-YL}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3NA
NameName: {3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
Synonyms: 3-[(4,5,7-TRIFLUOROBENZOTHIAZOL-2-YL)METHYL]INDOLE-N-ACETIC ACID

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Chemical information

Composition
Formula: C18H11F3N2O2S / Number of atoms: 37 / Formula weight: 376.352 / Formal charge: 0
Others

1z3n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3NA / Model coordinates PDB-ID: 1Z3N
History
Create componentMar 17, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / DrugBank / GtoPharmacology / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C(O)Cn2c1ccccc1c(c2)Cc3nc4c(F)c(F)cc(F)c4s3
CACTVS 3.341OC(=O)Cn1cc(Cc2sc3c(F)cc(F)c(F)c3n2)c4ccccc14
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(cn2CC(=O)O)Cc3nc4c(c(cc(c4s3)F)F)F

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SMILES CANONICAL

CACTVS 3.341OC(=O)Cn1cc(Cc2sc3c(F)cc(F)c(F)c3n2)c4ccccc14
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(cn2CC(=O)O)Cc3nc4c(c(cc(c4s3)F)F)F

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InChI

InChI 1.03InChI=1S/C18H11F3N2O2S/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13/h1-4,6-7H,5,8H2,(H,24,25)

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InChIKey

InChI 1.03KYHVTMFADJNSGS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
OpenEye OEToolkits 1.5.02-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-1z3n:
Human aldose reductase in complex with NADP+ and the inhibitor lidorestat at 1.04 angstrom

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