Chemical Components in the PDB

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8RK : Summary

Code

8RK

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C11 H10 Cl N O4

Formal charge

0

Molecular weight

255.654 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl
SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(cc1Cl)N(C(=O)O2)CCC(=O)O
Canonical SMILES CACTVS 3.385 Cc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(cc1Cl)N(C(=O)O2)CCC(=O)O

IUPAC InChI

InChI=1S/C11H10ClNO4/c1-6-4-9-8(5-7(6)12)13(11(16)17-9)3-2-10(14)15/h4-5H,2-3H2,1H3,(H,14,15)

IUPAC InChI key

QPMPFAMMRAXUAV-UHFFFAOYSA-N
8RK

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-28

Last modified at

2017-06-16

Status

Released

Obsoleted

Not Assigned