Chemical Components in the PDB

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EY7 : Summary

Code

EY7

One-letter code

X

Molecule name

3-(3-methoxyquinoxalin-2-yl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(3-methoxyquinoxalin-2-yl)propanoic acid
OpenEye OEToolkits 2.0.6 3-(3-methoxyquinoxalin-2-yl)propanoic acid

Formula

C12 H12 N2 O3

Formal charge

0

Molecular weight

232.235 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(=O)CCc2c(nc1c(cccc1)n2)OC
SMILES CACTVS 3.385 COc1nc2ccccc2nc1CCC(O)=O
SMILES OpenEye OEToolkits 2.0.6 COc1c(nc2ccccc2n1)CCC(=O)O
Canonical SMILES CACTVS 3.385 COc1nc2ccccc2nc1CCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1c(nc2ccccc2n1)CCC(=O)O

IUPAC InChI

InChI=1S/C12H12N2O3/c1-17-12-10(6-7-11(15)16)13-8-4-2-3-5-9(8)14-12/h2-5H,6-7H2,1H3,(H,15,16)

IUPAC InChI key

CTIQZKAWWUSNIN-UHFFFAOYSA-N
EY7

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-12

Last modified at

2018-02-23

Status

Released

Obsoleted

Not Assigned