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Summary Geometry Related PDB entries

RT4

Summary

Name:	(4S)-6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]-N-(isoquinolin-4-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C24 H21 Cl N4 O3
Formal charge:	0
Formula weight:	448.902 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-oxo-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-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2C(=O)N(CC(c2c1)C(=O)Nc1cncc2ccccc21)CC(=O)NC1CC1
InChI	InChI	1.06	InChI=1S/C24H21ClN4O3/c25-15-5-8-18-19(9-15)20(12-29(24(18)32)13-22(30)27-16-6-7-16)23(31)28-21-11-26-10-14-3-1-2-4-17(14)21/h1-5,8-11,16,20H,6-7,12-13H2,(H,27,30)(H,28,31)/t20-/m1/s1
InChIKey	InChI	1.06	PAAVFAOBFJLLJO-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2C(=O)N(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NC5CC5
SMILES	CACTVS	3.385	Clc1ccc2C(=O)N(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NC5CC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC5CC5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC5CC5

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