EAI

~{O}1-methyl ~{O}3-(phenylmethyl) (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate

Created:	2023-07-18
Last modified:	2024-09-27

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1 entries where EAI is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	1
Bond Count	43
Aromatic Bond Count	6

2D diagram of EAI

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Chemical Component Summary
Name	~{O}1-methyl ~{O}3-(phenylmethyl) (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
Systematic Name (OpenEye OEToolkits)	~{O}1-methyl ~{O}3-(phenylmethyl) (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
Formula	C₁₇ H₂₀ O₅
Molecular Weight	304.338
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)OCc2ccccc2
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCC(=O)C(C1)C(=O)OCc2ccccc2)C(=O)OC
Canonical SMILES	CACTVS	3.385	COC(=O)[C@]1(C)CCC(=O)[C@H](C1)C(=O)OCc2ccccc2
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@]1(CCC(=O)[C@H](C1)C(=O)OCc2ccccc2)C(=O)OC
InChI	InChI	1.06	InChI=1S/C17H20O5/c1-17(16(20)21-2)9-8-14(18)13(10-17)15(19)22-11-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/t13-,17+/m0/s1
InChIKey	InChI	1.06	GCPXSVVUBYVMMX-SUMWQHHRSA-N

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.