Chemical Components in the PDB

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RA0 : Summary

Code

RA0

One-letter code

X

Molecule name

3-{3-[ethyl(quinolin-2-yl)amino]phenyl}propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{3-[ethyl(quinolin-2-yl)amino]phenyl}propanoic acid
OpenEye OEToolkits 2.0.4 3-[3-[ethyl(quinolin-2-yl)amino]phenyl]propanoic acid

Formula

C20 H20 N2 O2

Formal charge

0

Molecular weight

320.385 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(CCc1cc(ccc1)N(CC)c3nc2ccccc2cc3)=O
SMILES CACTVS 3.385 CCN(c1cccc(CCC(O)=O)c1)c2ccc3ccccc3n2
SMILES OpenEye OEToolkits 2.0.4 CCN(c1cccc(c1)CCC(=O)O)c2ccc3ccccc3n2
Canonical SMILES CACTVS 3.385 CCN(c1cccc(CCC(O)=O)c1)c2ccc3ccccc3n2
Canonical SMILES OpenEye OEToolkits 2.0.4 CCN(c1cccc(c1)CCC(=O)O)c2ccc3ccccc3n2

IUPAC InChI

InChI=1S/C20H20N2O2/c1-2-22(17-8-5-6-15(14-17)10-13-20(23)24)19-12-11-16-7-3-4-9-18(16)21-19/h3-9,11-12,14H,2,10,13H2,1H3,(H,23,24)

IUPAC InChI key

CGGUWDMVJGUARS-UHFFFAOYSA-N
RA0

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-04-27

Last modified at

2017-04-21

Status

Released

Obsoleted

Not Assigned