Chemical Components in the PDB

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FBQ : Summary

Code

FBQ

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)methyl]sulfanyl}methyl)phenyl]-2,2,2-trifluoroethane-1,1-diol
OpenEye OEToolkits 1.5.0 1-[3-[(4-amino-5-fluoro-2-methyl-quinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoro-ethane-1,1-diol

Formula

C20 H18 F4 N2 O2 S

Formal charge

0

Molecular weight

426.428 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)C(O)(O)c1cccc(c1)CSCc2c(c3c(F)cccc3nc2C)N
SMILES CACTVS 3.341 Cc1nc2cccc(F)c2c(N)c1CSCc3cccc(c3)C(O)(O)C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c2c(n1)cccc2F)N)CSCc3cccc(c3)C(C(F)(F)F)(O)O
Canonical SMILES CACTVS 3.341 Cc1nc2cccc(F)c2c(N)c1CSCc3cccc(c3)C(O)(O)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c2c(n1)cccc2F)N)CSCc3cccc(c3)C(C(F)(F)F)(O)O

IUPAC InChI

InChI=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)

IUPAC InChI key

GPBGHVRNVGXPNM-UHFFFAOYSA-N
FBQ

wwPDB Information

Atom count

47 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-04-24

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned