Chemical Components in the PDB

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433 : Summary

Code

433

One-letter code

X

Molecule name

2-(4-{3-[1-[2-(2-CHLORO-6-FLUORO-PHENYL)-ETHYL]-3-(2,3-DICHLORO-PHENYL)-UREIDO]-PROPYL}-PHENOXY)-2-METHYL-PROPIONIC ACID

Synonyms

GW2433

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[4-(3-{[2-(2-chloro-6-fluorophenyl)ethyl][(2,3-dichlorophenyl)carbamoyl]amino}propyl)phenoxy]-2-methylpropanoic acid
OpenEye OEToolkits 1.5.0 2-[4-[3-[2-(2-chloro-6-fluoro-phenyl)ethyl-[(2,3-dichlorophenyl)carbamoyl]amino]propyl]phenoxy]-2-methyl-propanoic acid

Formula

C28 H28 Cl3 F N2 O4

Formal charge

0

Molecular weight

581.89 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc3c(NC(=O)N(CCc1c(F)cccc1Cl)CCCc2ccc(OC(C(=O)O)(C)C)cc2)cccc3Cl
SMILES CACTVS 3.341 CC(C)(Oc1ccc(CCCN(CCc2c(F)cccc2Cl)C(=O)Nc3cccc(Cl)c3Cl)cc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C(=O)O)Oc1ccc(cc1)CCCN(CCc2c(cccc2Cl)F)C(=O)Nc3cccc(c3Cl)Cl
Canonical SMILES CACTVS 3.341 CC(C)(Oc1ccc(CCCN(CCc2c(F)cccc2Cl)C(=O)Nc3cccc(Cl)c3Cl)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C(=O)O)Oc1ccc(cc1)CCCN(CCc2c(cccc2Cl)F)C(=O)Nc3cccc(c3Cl)Cl

IUPAC InChI

InChI=1S/C28H28Cl3FN2O4/c1-28(2,26(35)36)38-19-13-11-18(12-14-19)6-5-16-34(17-15-20-21(29)7-3-9-23(20)32)27(37)33-24-10-4-8-22(30)25(24)31/h3-4,7-14H,5-6,15-17H2,1-2H3,(H,33,37)(H,35,36)

IUPAC InChI key

YMWJDWJXIXITMD-UHFFFAOYSA-N
433

wwPDB Information

Atom count

66 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned