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Summary Geometry Related PDB entries

RJF

Summary

Name:	(4S)-6-chloro-2-[2-(methylamino)-2-oxoethyl]-N-(5-methylisoquinolin-4-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C23 H21 Cl N4 O3
Formal charge:	0
Formula weight:	436.891 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-2-[2-(methylamino)-2-oxoethyl]-N-(5-methylisoquinolin-4-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-6-chloranyl-2-[2-(methylamino)-2-oxidanylidene-ethyl]-~{N}-(5-methylisoquinolin-4-yl)-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1cccc2cncc(NC(=O)C3CN(CC(=O)NC)C(=O)c4ccc(Cl)cc43)c12
InChI	InChI	1.06	InChI=1S/C23H21ClN4O3/c1-13-4-3-5-14-9-26-10-19(21(13)14)27-22(30)18-11-28(12-20(29)25-2)23(31)16-7-6-15(24)8-17(16)18/h3-10,18H,11-12H2,1-2H3,(H,25,29)(H,27,30)/t18-/m1/s1
InChIKey	InChI	1.06	SCCMCXOVZPXNKG-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cccc(C)c23)c4cc(Cl)ccc4C1=O
SMILES	CACTVS	3.385	CNC(=O)CN1C[CH](C(=O)Nc2cncc3cccc(C)c23)c4cc(Cl)ccc4C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cccc2c1c(cnc2)NC(=O)[C@@H]3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC
SMILES	OpenEye OEToolkits	2.0.7	Cc1cccc2c1c(cnc2)NC(=O)C3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC

218853

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