99E

~{N}-[[2,8-bis(oxidanyl)naphthalen-1-yl]methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide

Created:	2017-04-28
Last modified:	2017-08-16

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2 entries where 99E is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	16

2D diagram of 99E

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Chemical Component Summary
Name	~{N}-[[2,8-bis(oxidanyl)naphthalen-1-yl]methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-[[2,8-bis(oxidanyl)naphthalen-1-yl]methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide
Formula	C₂₁ H₂₂ N₂ O₄
Molecular Weight	366.41
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2c(O)ccc3cccc(O)c23
SMILES	OpenEye OEToolkits	2.0.6	CCc1c(c([nH]c1C(=O)NCc2c(ccc3c2c(ccc3)O)O)C)C(=O)C
Canonical SMILES	CACTVS	3.385	CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2c(O)ccc3cccc(O)c23
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCc1c(c([nH]c1C(=O)NCc2c(ccc3c2c(ccc3)O)O)C)C(=O)C
InChI	InChI	1.03	InChI=1S/C21H22N2O4/c1-4-14-18(12(3)24)11(2)23-20(14)21(27)22-10-15-16(25)9-8-13-6-5-7-17(26)19(13)15/h5-9,23,25-26H,4,10H2,1-3H3,(H,22,27)
InChIKey	InChI	1.03	KCGVENSOXCWCNF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	129318956

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.