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Summary Geometry Related PDB entries

RHI

Summary

Name:	(4S)-6-chloro-N-[7-(methanesulfonyl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C23 H23 Cl N4 O4 S
Formal charge:	0
Formula weight:	486.971 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-N-[7-(methanesulfonyl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-6-chloranyl-2-[2-(methylamino)-2-oxidanylidene-ethyl]-~{N}-(7-methylsulfonylisoquinolin-4-yl)-3,4-dihydro-1~{H}-isoquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)C1CN(Cc2ccc(Cl)cc21)CC(=O)NC
InChI	InChI	1.06	InChI=1S/C23H23ClN4O4S/c1-25-22(29)13-28-11-14-3-4-16(24)8-19(14)20(12-28)23(30)27-21-10-26-9-15-7-17(33(2,31)32)5-6-18(15)21/h3-10,20H,11-13H2,1-2H3,(H,25,29)(H,27,30)/t20-/m1/s1
InChIKey	InChI	1.06	MZECSNVKOADBBO-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(ccc23)[S](C)(=O)=O)c4cc(Cl)ccc4C1
SMILES	CACTVS	3.385	CNC(=O)CN1C[CH](C(=O)Nc2cncc3cc(ccc23)[S](C)(=O)=O)c4cc(Cl)ccc4C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)CN1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3ccc(c4)S(=O)(=O)C)Cl
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)CN1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3ccc(c4)S(=O)(=O)C)Cl

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數據於2024-07-24公開中

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