Chemical Components in the PDB

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225 : Summary

Code

225

One-letter code

X

Molecule name

FELODIPINE

Synonyms

ethyl methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
OpenEye OEToolkits 1.7.0 O5-ethyl O3-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Formula

C18 H19 Cl2 N O4

Formal charge

0

Molecular weight

384.254 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

RZTAMFZIAATZDJ-OAHLLOKOSA-N
225

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned