Chemical Components in the PDB

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TQX : Summary

Code

TQX

One-letter code

X

Molecule name

(2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid
OpenEye OEToolkits 1.7.6 (2S)-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

Formula

C26 H28 F N O4

Formal charge

0

Molecular weight

437.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(OC(C)(C)C)c4c(nc1c(cccc1)c4c3cc(F)c2OCCCc2c3C)C
SMILES CACTVS 3.370 Cc1nc2ccccc2c(c3cc(F)c4OCCCc4c3C)c1[CH](OC(C)(C)C)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 Cc1c(cc(c2c1CCCO2)F)c3c4ccccc4nc(c3C(C(=O)O)OC(C)(C)C)C
Canonical SMILES CACTVS 3.370 Cc1nc2ccccc2c(c3cc(F)c4OCCCc4c3C)c1[C@H](OC(C)(C)C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(cc(c2c1CCCO2)F)c3c4ccccc4nc(c3[C@@H](C(=O)O)OC(C)(C)C)C

IUPAC InChI

InChI=1S/C26H28FNO4/c1-14-16-10-8-12-31-23(16)19(27)13-18(14)22-17-9-6-7-11-20(17)28-15(2)21(22)24(25(29)30)32-26(3,4)5/h6-7,9,11,13,24H,8,10,12H2,1-5H3,(H,29,30)/t24-/m0/s1

IUPAC InChI key

FPVPQIOUSAJQDM-DEOSSOPVSA-N
TQX

wwPDB Information

Atom count

60 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-09

Last modified at

2012-04-20

Status

Released

Obsoleted

Not Assigned