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Summary Geometry Related PDB entries

RC9

Summary

Name:	(4S)-6-chloro-2-[(1-cyanocyclobutyl)methanesulfonyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C25 H23 Cl N4 O3 S
Formal charge:	0
Formula weight:	494.993 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CC1(CCC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C25H23ClN4O3S/c26-19-7-6-18-13-30(34(32,33)16-25(15-27)8-3-9-25)14-22(21(18)10-19)24(31)29-23-12-28-11-17-4-1-2-5-20(17)23/h1-2,4-7,10-12,22H,3,8-9,13-14,16H2,(H,29,31)/t22-/m1/s1
InChIKey	InChI	1.06	GJPHCXZDDOVJHH-JOCHJYFZSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)CC5(CCC5)C#N
SMILES	CACTVS	3.385	Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)CC5(CCC5)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CCC5)C#N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CCC5)C#N

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數據於2024-11-06公開中

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