Chemical Components in the PDB

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8EQ : Summary

Code

8EQ

One-letter code

X

Molecule name

3-(5-chloranyl-6-ethoxy-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-(5-chloranyl-6-ethoxy-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid

Formula

C12 H12 Cl N O5

Formal charge

0

Molecular weight

285.68 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl
SMILES OpenEye OEToolkits 2.0.6 CCOc1cc2c(cc1Cl)N(C(=O)O2)CCC(=O)O
Canonical SMILES CACTVS 3.385 CCOc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOc1cc2c(cc1Cl)N(C(=O)O2)CCC(=O)O

IUPAC InChI

InChI=1S/C12H12ClNO5/c1-2-18-9-6-10-8(5-7(9)13)14(12(17)19-10)4-3-11(15)16/h5-6H,2-4H2,1H3,(H,15,16)

IUPAC InChI key

KPOKXAQERBEAHE-UHFFFAOYSA-N
8EQ

wwPDB Information

Atom count

31 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-31

Last modified at

2017-04-14

Status

Released

Obsoleted

Not Assigned