9ON

(2~{S})-2-methylpentanedioic acid

Created:	2017-06-19
Last modified:	2017-10-11

Find Related PDB Entry
13 entries where 9ON is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	20
Chiral Atom Count	1
Bond Count	19
Aromatic Bond Count	0

2D diagram of 9ON

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2~{S})-2-methylpentanedioic acid
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-methylpentanedioic acid
Formula	C₆ H₁₀ O₄
Molecular Weight	146.141
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](CCC(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	2.0.6	CC(CCC(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	C[C@@H](CCC(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@@H](CCC(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1
InChIKey	InChI	1.03	AQYCMVICBNBXNA-BYPYZUCNSA-N

Related Resource References

Resource Name	Reference
PubChem	3246694
ChEMBL	CHEMBL1741771
CCDC/CSD	XIBVIO
COD	2213512

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.