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- ChemComp-FBQ: 1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL]THIO}METHY... -

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Basic information

EntryDatabase: PDB chemical components / ID: FBQ
NameName: 1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)methyl]thio}methyl)phenyl]-2,2,2-trifluoroethane-1,1-diol
Synonyms: 4-AMINO-5-FLUORO-2-METHYL-3-(3-TRIFLUOROACETYLBENZYLTHIOMETHYL)QUINOLINE

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Chemical information

Composition
Formula: C20H18F4N2O2S / Number of atoms: 47 / Formula weight: 426.428 / Formal charge: 0
Others

1hbj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FBQ / Model coordinates PDB-ID: 1HBJ
History
Create componentApr 24, 2001
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / DrugBank / 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 10.04FC(F)(F)C(O)(O)c1cccc(c1)CSCc2c(c3c(F)cccc3nc2C)N
CACTVS 3.341Cc1nc2cccc(F)c2c(N)c1CSCc3cccc(c3)C(O)(O)C(F)(F)F
OpenEye OEToolkits 1.5.0Cc1c(c(c2c(n1)cccc2F)N)CSCc3cccc(c3)C(C(F)(F)F)(O)O

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SMILES CANONICAL

CACTVS 3.341Cc1nc2cccc(F)c2c(N)c1CSCc3cccc(c3)C(O)(O)C(F)(F)F
OpenEye OEToolkits 1.5.0Cc1c(c(c2c(n1)cccc2F)N)CSCc3cccc(c3)C(C(F)(F)F)(O)O

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InChI

InChI 1.03InChI=1S/C20H18F4N2O2S/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-29-9-12-4-2-5-13(8-12)19(27,28)20(22,23)24/h2-8,27-28H,9-10H2,1H3,(H2,25,26)

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InChIKey

InChI 1.03GPBGHVRNVGXPNM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)methyl]sulfanyl}methyl)phenyl]-2,2,2-trifluoroethane-1,1-diol
OpenEye OEToolkits 1.5.01-[3-[(4-amino-5-fluoro-2-methyl-quinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoro-ethane-1,1-diol

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PDB entries

Showing all 1 items

PDB-1hbj:
X-ray Crystal structure of complex between Torpedo californica AChE and a reversible inhibitor, 4-Amino-5-fluoro-2-methyl-3-(3-trifluoroacetylbenzylthiomethyl)quinoline

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