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Summary Geometry Related PDB entries

QIT

Summary

Name:	(2S)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-2-(methylamino)acetamide
Formula:	C18 H15 Cl2 N3 O
Formal charge:	0
Formula weight:	360.237 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-2-(methylamino)acetamide
OpenEye OEToolkits	2.0.7	(2~{S})-2-(3,4-dichlorophenyl)-~{N}-isoquinolin-4-yl-2-(methylamino)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1Cl)C(NC)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C18H15Cl2N3O/c1-21-17(11-6-7-14(19)15(20)8-11)18(24)23-16-10-22-9-12-4-2-3-5-13(12)16/h2-10,17,21H,1H3,(H,23,24)/t17-/m0/s1
InChIKey	InChI	1.06	TXAXJHHNYJHGRH-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	CN[C@H](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
SMILES	CACTVS	3.385	CN[CH](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN[C@@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3
SMILES	OpenEye OEToolkits	2.0.7	CNC(c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3

222036

PDB entries from 2024-07-03

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