English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

93R

Summary

Name:	ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
Formula:	C18 H17 Cl2 N O4
Formal charge:	0
Formula weight:	382.238 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1c(nc(c(C(=O)OC)c1c2cccc(c2Cl)Cl)C)C)OCC
InChI	InChI	1.03	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
InChIKey	InChI	1.03	REQRUBNOOIAHMG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)c1c(C)nc(C)c(C(=O)OC)c1c2cccc(Cl)c2Cl
SMILES	CACTVS	3.385	CCOC(=O)c1c(C)nc(C)c(C(=O)OC)c1c2cccc(Cl)c2Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCOC(=O)c1c(nc(c(c1c2cccc(c2Cl)Cl)C(=O)OC)C)C
SMILES	OpenEye OEToolkits	2.0.6	CCOC(=O)c1c(nc(c(c1c2cccc(c2Cl)Cl)C(=O)OC)C)C

218500

PDB entries from 2024-04-17

PDB statistics

PDBj update info

Contact PDBj

numon