225

FELODIPINE

Created:	2006-10-26
Last modified:	2020-06-05

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1 entries where 225 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	1
Bond Count	45
Aromatic Bond Count	6

2D diagram of 225

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Chemical Component Summary
Name	FELODIPINE
Synonyms	ethyl methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Systematic Name (OpenEye OEToolkits)	O5-ethyl O3-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Formula	C₁₈ H₁₉ Cl₂ N O₄
Molecular Weight	384.254
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)C1=C(NC(=C(C(=O)OCC)C1c2cccc(Cl)c2Cl)C)C
SMILES	CACTVS	3.370	CCOC(=O)C1=C(C)NC(=C([CH]1c2cccc(Cl)c2Cl)C(=O)OC)C
SMILES	OpenEye OEToolkits	1.7.0	CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
Canonical SMILES	CACTVS	3.370	CCOC(=O)C1=C(C)NC(=C([C@H]1c2cccc(Cl)c2Cl)C(=O)OC)C
Canonical SMILES	OpenEye OEToolkits	1.7.0	CCOC(=O)C1=C(NC(=C([C@H]1c2cccc(c2Cl)Cl)C(=O)OC)C)C
InChI	InChI	1.03	InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3/t15-/m1/s1
InChIKey	InChI	1.03	RZTAMFZIAATZDJ-OAHLLOKOSA-N

Related Resource References

Resource Name	Reference
PubChem	636806
ChEMBL	CHEMBL254609
CCDC/CSD	FEFLAF, UHUCAD, FOFZEH01, UHUCEH, EFAHOL, BICMUX, COXGOM, DONTIJ, FOFZIL, DONTIJ03, DONTIJ08, DONTIJ04, FOFZEH, DONTIJ09
COD	7220392, 7215959, 2018694, 7220393, 7210317, 4509172, 7215958, 4506482, 7215957

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.