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Summary Geometry Related PDB entries

QGX

Summary

Name:	(2R)-2-amino-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)acetamide
Formula:	C17 H13 Cl2 N3 O
Formal charge:	0
Formula weight:	346.211 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1Cl)C(N)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C17H13Cl2N3O/c18-13-6-5-10(7-14(13)19)16(20)17(23)22-15-9-21-8-11-3-1-2-4-12(11)15/h1-9,16H,20H2,(H,22,23)/t16-/m1/s1
InChIKey	InChI	1.06	WYMRTHFDSBYEJI-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
SMILES	CACTVS	3.385	N[CH](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H](c3ccc(c(c3)Cl)Cl)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)C(c3ccc(c(c3)Cl)Cl)N

222036

PDB entries from 2024-07-03

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