Chemical Components in the PDB

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93R : Summary

Code

93R

One-letter code

X

Molecule name

ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
OpenEye OEToolkits 2.0.6 ~{O}5-ethyl ~{O}3-methyl 4-[2,3-bis(chloranyl)phenyl]-2,6-dimethyl-pyridine-3,5-dicarboxylate

Formula

C18 H17 Cl2 N O4

Formal charge

0

Molecular weight

382.238 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1c(nc(c(C(=O)OC)c1c2cccc(c2Cl)Cl)C)C)OCC
SMILES CACTVS 3.385 CCOC(=O)c1c(C)nc(C)c(C(=O)OC)c1c2cccc(Cl)c2Cl
SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)c1c(nc(c(c1c2cccc(c2Cl)Cl)C(=O)OC)C)C
Canonical SMILES CACTVS 3.385 CCOC(=O)c1c(C)nc(C)c(C(=O)OC)c1c2cccc(Cl)c2Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)c1c(nc(c(c1c2cccc(c2Cl)Cl)C(=O)OC)C)C

IUPAC InChI

InChI=1S/C18H17Cl2NO4/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/h6-8H,5H2,1-4H3

IUPAC InChI key

REQRUBNOOIAHMG-UHFFFAOYSA-N
93R

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-11

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned