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ETQ : Summary

Code

ETQ

One-letter code

X

Molecule name

3-chloro-5-ethyl-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-6-hydroxy-2-methoxybenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-chloro-5-ethyl-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-6-hydroxy-2-methoxybenzamide
OpenEye OEToolkits 1.7.0 5-chloro-3-ethyl-N-[[(1R,2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxy-benzamide

Formula

C17 H25 Cl N2 O3

Formal charge

0

Molecular weight

340.845 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(c(O)c(c1OC)C(=O)NCC2N(CC)CCC2)CC
SMILES CACTVS 3.370 CCN1CCC[CH]1CNC(=O)c2c(O)c(CC)cc(Cl)c2OC
SMILES OpenEye OEToolkits 1.7.0 CCc1cc(c(c(c1O)C(=O)NCC2CCCN2CC)OC)Cl
Canonical SMILES CACTVS 3.370 CCN1CCC[C@H]1CNC(=O)c2c(O)c(CC)cc(Cl)c2OC
Canonical SMILES OpenEye OEToolkits 1.7.0 CCc1cc(c(c(c1O)C(=O)NC[C@@H]2CCC[N@]2CC)OC)Cl

IUPAC InChI

InChI=1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/t12-/m0/s1

IUPAC InChI key

AADCDMQTJNYOSS-LBPRGKRZSA-N
ETQ

wwPDB Information

Atom count

48 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned