8RK

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

Created:	2017-02-28
Last modified:	2017-06-21

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1 entries where 8RK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	27
Chiral Atom Count	0
Bond Count	28
Aromatic Bond Count	6

2D diagram of 8RK

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Chemical Component Summary
Name	3-(5-chloranyl-6-methyl-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid
Systematic Name (OpenEye OEToolkits)	3-(5-chloranyl-6-methyl-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid
Formula	C₁₁ H₁₀ Cl N O₄
Molecular Weight	255.654
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	QPMPFAMMRAXUAV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3634598
PubChem	118174579
ChEMBL	CHEMBL3634598

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.