Chemical Components in the PDB

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K55 : Summary

Code

K55

One-letter code

X

Molecule name

(2S)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid

Formula

C24 H27 F4 N O4

Formal charge

0

Molecular weight

469.469 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)c1ccc(c(F)c1)C(=O)NCc2cc(ccc2OCCCC)CC(C(=O)O)CC
SMILES CACTVS 3.341 CCCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2F)C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)CC(CC)C(=O)O
Canonical SMILES CACTVS 3.341 CCCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2F)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)C[C@H](CC)C(=O)O

IUPAC InChI

InChI=1S/C24H27F4NO4/c1-3-5-10-33-21-9-6-15(11-16(4-2)23(31)32)12-17(21)14-29-22(30)19-8-7-18(13-20(19)25)24(26,27)28/h6-9,12-13,16H,3-5,10-11,14H2,1-2H3,(H,29,30)(H,31,32)/t16-/m0/s1

IUPAC InChI key

AJSFKATVCYWKJN-INIZCTEOSA-N
K55

wwPDB Information

Atom count

60 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-09

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned