Chemical Components in the PDB

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331 : Summary

Code

331

One-letter code

X

Molecule name

(2S)-2-(4-[2-(3-[2,4-DIFLUOROPHENYL]-1-HEPTYLUREIDO)ETHYL]PHENOXY)-2-METHYLBUTYRIC ACID

Synonyms

GW2331

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-[4-(2-{[(2,4-difluorophenyl)carbamoyl](heptyl)amino}ethyl)phenoxy]-2-methylbutanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptyl-amino]ethyl]phenoxy]-2-methyl-butanoic acid

Formula

C27 H36 F2 N2 O4

Formal charge

0

Molecular weight

490.583 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc(c(F)c1)NC(=O)N(CCCCCCC)CCc2ccc(OC(C(=O)O)(CC)C)cc2
SMILES CACTVS 3.341 CCCCCCCN(CCc1ccc(O[C](C)(CC)C(O)=O)cc1)C(=O)Nc2ccc(F)cc2F
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCN(CCc1ccc(cc1)OC(C)(CC)C(=O)O)C(=O)Nc2ccc(cc2F)F
Canonical SMILES CACTVS 3.341 CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)C(=O)Nc2ccc(F)cc2F
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCN(CCc1ccc(cc1)O[C@@](C)(CC)C(=O)O)C(=O)Nc2ccc(cc2F)F

IUPAC InChI

InChI=1S/C27H36F2N2O4/c1-4-6-7-8-9-17-31(26(34)30-24-15-12-21(28)19-23(24)29)18-16-20-10-13-22(14-11-20)35-27(3,5-2)25(32)33/h10-15,19H,4-9,16-18H2,1-3H3,(H,30,34)(H,32,33)/t27-/m0/s1

IUPAC InChI key

VGSJXSLGVQINOL-MHZLTWQESA-N
331

wwPDB Information

Atom count

71 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-11-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned