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Summary Geometry Related PDB entries

RFR

Summary

Name:	(4S)-6-chloro-N-{6-[(methanesulfonyl)amino]isoquinolin-4-yl}-2-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C23 H24 Cl N5 O4 S
Formal charge:	0
Formula weight:	501.986 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-N-{6-[(methanesulfonyl)amino]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}-[6-(methylsulfonylamino)isoquinolin-4-yl]-3,4-dihydro-1~{H}-isoquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CS(=O)(=O)Nc1cc2c(cc1)cncc2NC(=O)C1CN(Cc2ccc(Cl)cc21)CC(=O)NC
InChI	InChI	1.06	InChI=1S/C23H24ClN5O4S/c1-25-22(30)13-29-11-15-3-5-16(24)7-18(15)20(12-29)23(31)27-21-10-26-9-14-4-6-17(8-19(14)21)28-34(2,32)33/h3-10,20,28H,11-13H2,1-2H3,(H,25,30)(H,27,31)/t20-/m1/s1
InChIKey	InChI	1.06	BDCZHNBCXCBWRA-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccc(N[S](C)(=O)=O)cc23)c4cc(Cl)ccc4C1
SMILES	CACTVS	3.385	CNC(=O)CN1C[CH](C(=O)Nc2cncc3ccc(N[S](C)(=O)=O)cc23)c4cc(Cl)ccc4C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)CN1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cc(cc4)NS(=O)(=O)C)Cl
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)CN1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cc(cc4)NS(=O)(=O)C)Cl

224004

PDB entries from 2024-08-21

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