Chemical Components in the PDB

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DS5 : Summary

Code

DS5

One-letter code

X

Molecule name

(4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-yn-1-yl]phenyl}pentan-3-yl)phenoxy]pentanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-yn-1-yl]phenyl}pentan-3-yl)phenoxy]pentanoic acid
OpenEye OEToolkits 1.7.6 (4S)-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-tris(fluoranyl)-3-oxidanyl-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]-4-oxidanyl-pentanoic acid

Formula

C29 H32 F6 O5

Formal charge

0

Molecular weight

574.552 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)C(O)(C#Cc1ccc(cc1C)C(c2ccc(OCC(O)CCC(=O)O)c(c2)C)(CC)CC)C(F)(F)F
SMILES CACTVS 3.370 CCC(CC)(c1ccc(OC[CH](O)CCC(O)=O)c(C)c1)c2ccc(C#CC(O)(C(F)(F)F)C(F)(F)F)c(C)c2
SMILES OpenEye OEToolkits 1.7.6 CCC(CC)(c1ccc(c(c1)C)C#CC(C(F)(F)F)(C(F)(F)F)O)c2ccc(c(c2)C)OCC(CCC(=O)O)O
Canonical SMILES CACTVS 3.370 CCC(CC)(c1ccc(OC[C@@H](O)CCC(O)=O)c(C)c1)c2ccc(C#CC(O)(C(F)(F)F)C(F)(F)F)c(C)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 CCC(CC)(c1ccc(c(c1)C)C#CC(C(F)(F)F)(C(F)(F)F)O)c2ccc(c(c2)C)OC[C@H](CCC(=O)O)O

IUPAC InChI

InChI=1S/C29H32F6O5/c1-5-26(6-2,22-9-11-24(19(4)16-22)40-17-23(36)10-12-25(37)38)21-8-7-20(18(3)15-21)13-14-27(39,28(30,31)32)29(33,34)35/h7-9,11,15-16,23,36,39H,5-6,10,12,17H2,1-4H3,(H,37,38)/t23-/m0/s1

IUPAC InChI key

BMRRFNRRIWOMAT-QHCPKHFHSA-N
DS5

wwPDB Information

Atom count

72 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-02

Last modified at

2013-11-08

Status

Released

Obsoleted

Not Assigned