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Summary Geometry Related PDB entries

R8O

Summary

Name:	(4S)-6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C24 H23 Cl N4 O2
Formal charge:	0
Formula weight:	434.918 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2CN(CC(c2c1)C(=O)Nc1cncc2ccccc21)CC(=O)NC1CC1
InChI	InChI	1.06	InChI=1S/C24H23ClN4O2/c25-17-6-5-16-12-29(14-23(30)27-18-7-8-18)13-21(20(16)9-17)24(31)28-22-11-26-10-15-3-1-2-4-19(15)22/h1-6,9-11,18,21H,7-8,12-14H2,(H,27,30)(H,28,31)/t21-/m1/s1
InChIKey	InChI	1.06	ULPUVHVLGAEZBJ-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NC5CC5
SMILES	CACTVS	3.385	Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NC5CC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)CC(=O)NC5CC5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)CC(=O)NC5CC5

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