Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

GKN : Summary

Code

GKN

One-letter code

X

Molecule name

3-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]propanoic acid

Formula

C20 H23 N O3

Formal charge

0

Molecular weight

325.402 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(CCC(O)=O)cc2
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)CCC(=O)O
Canonical SMILES CACTVS 3.385 CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(CCC(O)=O)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)CCC(=O)O

IUPAC InChI

InChI=1S/C20H23NO3/c1-20(2,3)16-9-7-15(8-10-16)19(24)21-17-11-4-14(5-12-17)6-13-18(22)23/h4-5,7-12H,6,13H2,1-3H3,(H,21,24)(H,22,23)

IUPAC InChI key

IMRDLYFNSFXCTK-UHFFFAOYSA-N
GKN

wwPDB Information

Atom count

47 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-23

Last modified at

2018-11-23

Status

Released

Obsoleted

Not Assigned