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Summary Geometry Related PDB entries

RNI

Summary

Name:	(4S)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-N-{7-[(methanesulfonyl)amino]isoquinolin-4-yl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C25 H24 Cl N5 O5 S2
Formal charge:	0
Formula weight:	574.072 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-N-{7-[(methanesulfonyl)amino]isoquinolin-4-yl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-6-chloranyl-2-[(1-cyanocyclopropyl)methylsulfonyl]-~{N}-[7-(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)Nc1ccc2c(c1)cncc2NC(=O)C1CN(Cc2ccc(Cl)cc21)S(=O)(=O)CC1(C#N)CC1
InChI	InChI	1.06	InChI=1S/C25H24ClN5O5S2/c1-37(33,34)30-19-4-5-20-17(8-19)10-28-11-23(20)29-24(32)22-13-31(12-16-2-3-18(26)9-21(16)22)38(35,36)15-25(14-27)6-7-25/h2-5,8-11,22,30H,6-7,12-13,15H2,1H3,(H,29,32)/t22-/m1/s1
InChIKey	InChI	1.06	VNRACBLIZVOLEF-JOCHJYFZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)Nc1ccc2c(NC(=O)[C@@H]3CN(Cc4ccc(Cl)cc34)[S](=O)(=O)CC5(CC5)C#N)cncc2c1
SMILES	CACTVS	3.385	C[S](=O)(=O)Nc1ccc2c(NC(=O)[CH]3CN(Cc4ccc(Cl)cc34)[S](=O)(=O)CC5(CC5)C#N)cncc2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CS(=O)(=O)Nc1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)Nc1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N

226707

數據於2024-10-30公開中

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