4MX

2,4-bis(oxidanyl)-6-pentyl-benzoic acid

Created:	2015-10-29
Last modified:	2016-01-27

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2 entries where 4MX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	6

2D diagram of 4MX

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Chemical Component Summary
Name	2,4-bis(oxidanyl)-6-pentyl-benzoic acid
Systematic Name (OpenEye OEToolkits)	2,4-bis(oxidanyl)-6-pentyl-benzoic acid
Formula	C₁₂ H₁₆ O₄
Molecular Weight	224.253
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCCCCc1cc(O)cc(O)c1C(O)=O
SMILES	OpenEye OEToolkits	2.0.4	CCCCCc1cc(cc(c1C(=O)O)O)O
Canonical SMILES	CACTVS	3.385	CCCCCc1cc(O)cc(O)c1C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.4	CCCCCc1cc(cc(c1C(=O)O)O)O
InChI	InChI	1.03	InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)
InChIKey	InChI	1.03	SXFKFRRXJUJGSS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	2826719
ChEMBL	CHEMBL3134414
ChEBI	CHEBI:66955
CCDC/CSD	OXUJOI
COD	2241887

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.