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Summary Geometry Related PDB entries

R1I

Summary

Name:	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C22 H22 Cl N3 O2
Formal charge:	0
Formula weight:	395.882 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-2-(2-methoxyethyl)-3,4-dihydro-1~{H}-isoquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2CN(CC(c2c1)C(=O)Nc1cncc2ccccc21)CCOC
InChI	InChI	1.06	InChI=1S/C22H22ClN3O2/c1-28-9-8-26-13-16-6-7-17(23)10-19(16)20(14-26)22(27)25-21-12-24-11-15-4-2-3-5-18(15)21/h2-7,10-12,20H,8-9,13-14H2,1H3,(H,25,27)/t20-/m1/s1
InChIKey	InChI	1.06	BDYIWAGQQMTVBW-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
SMILES	CACTVS	3.385	COCCN1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COCCN1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	COCCN1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl

227344

PDB entries from 2024-11-13

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