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Summary Geometry Related PDB entries

ETQ

Summary

Name:	3-chloro-5-ethyl-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-6-hydroxy-2-methoxybenzamide
Formula:	C17 H25 Cl N2 O3
Formal charge:	0
Formula weight:	340.845 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(c(O)c(c1OC)C(=O)NCC2N(CC)CCC2)CC
SMILES_CANONICAL	CACTVS	3.370	CCN1CCC[C@H]1CNC(=O)c2c(O)c(CC)cc(Cl)c2OC
SMILES	CACTVS	3.370	CCN1CCC[CH]1CNC(=O)c2c(O)c(CC)cc(Cl)c2OC
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCc1cc(c(c(c1O)C(=O)NC[C@@H]2CCC[N@]2CC)OC)Cl
SMILES	OpenEye OEToolkits	1.7.0	CCc1cc(c(c(c1O)C(=O)NCC2CCCN2CC)OC)Cl
InChI	InChI	1.03	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
InChIKey	InChI	1.03	AADCDMQTJNYOSS-LBPRGKRZSA-N

222926

数据于2024-07-24公开中

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