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Summary Geometry Related PDB entries

QKI

Summary

Name:	(2S)-2-(3,4-dichlorophenyl)-2-hydroxy-N-(isoquinolin-4-yl)acetamide
Formula:	C17 H12 Cl2 N2 O2
Formal charge:	0
Formula weight:	347.195 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1Cl)C(O)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C17H12Cl2N2O2/c18-13-6-5-10(7-14(13)19)16(22)17(23)21-15-9-20-8-11-3-1-2-4-12(11)15/h1-9,16,22H,(H,21,23)/t16-/m0/s1
InChIKey	InChI	1.06	CKFWJQDYTZGUBQ-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
SMILES	CACTVS	3.385	O[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)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)C(c3ccc(c(c3)Cl)Cl)O

222926

数据于2024-07-24公开中

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