Chemical Components in the PDB

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DS4 : Summary

Code

DS4

One-letter code

X

Molecule name

[3-fluoro-2'-methyl-4'-(3-{3-methyl-4-[(1E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)biphenyl-4-yl]acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [3-fluoro-2'-methyl-4'-(3-{3-methyl-4-[(1E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)biphenyl-4-yl]acetic acid
OpenEye OEToolkits 1.7.6 2-[2-fluoranyl-4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-tris(fluoranyl)-3-oxidanyl-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]ethanoic acid

Formula

C32 H31 F7 O3

Formal charge

0

Molecular weight

596.576 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc(ccc1CC(=O)O)c2ccc(cc2C)C(c3ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(c3)C)(CC)CC
SMILES CACTVS 3.385 CCC(CC)(c1ccc(C=CC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c2ccc(c(C)c2)c3ccc(CC(O)=O)c(F)c3
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)c3ccc(c(c3)F)CC(=O)O
Canonical SMILES CACTVS 3.385 CCC(CC)(c1ccc(\C=C\C(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c2ccc(c(C)c2)c3ccc(CC(O)=O)c(F)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 CCC(CC)(c1ccc(c(c1)C)/C=C/C(C(F)(F)F)(C(F)(F)F)O)c2ccc(c(c2)C)c3ccc(c(c3)F)CC(=O)O

IUPAC InChI

InChI=1S/C32H31F7O3/c1-5-29(6-2,24-10-9-21(19(3)15-24)13-14-30(42,31(34,35)36)32(37,38)39)25-11-12-26(20(4)16-25)22-7-8-23(18-28(40)41)27(33)17-22/h7-17,42H,5-6,18H2,1-4H3,(H,40,41)/b14-13+

IUPAC InChI key

URXAORZDUZDLDK-BUHFOSPRSA-N
DS4

wwPDB Information

Atom count

73 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-04

Last modified at

2013-11-08

Status

Released

Obsoleted

Not Assigned