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Summary Geometry Related PDB entries

RYB

Summary

Name:	1-{[(3'S)-6-chloro-1'-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
Formula:	C30 H32 Cl N5 O4 S
Formal charge:	0
Formula weight:	594.124 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{[(3'S)-6-chloro-1'-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
OpenEye OEToolkits	2.0.7	1-[[(4~{S})-6-chloranyl-1'-[6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl]-2'-oxidanylidene-spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C)CCOc1cc2c(cc1)cncc2N1CCC2(CN(Cc3ccc(Cl)cc32)S(=O)(=O)CC2(C#N)CC2)C1=O
InChI	InChI	1.06	InChI=1S/C30H32ClN5O4S/c1-34(2)11-12-40-24-6-4-21-15-33-16-27(25(21)14-24)36-10-9-30(28(36)37)19-35(17-22-3-5-23(31)13-26(22)30)41(38,39)20-29(18-32)7-8-29/h3-6,13-16H,7-12,17,19-20H2,1-2H3/t30-/m1/s1
InChIKey	InChI	1.06	FLBSSPVVUCLCOS-SSEXGKCCSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CCOc1ccc2cncc(N3CC[C@]4(CN(Cc5ccc(Cl)cc45)[S](=O)(=O)CC6(CC6)C#N)C3=O)c2c1
SMILES	CACTVS	3.385	CN(C)CCOc1ccc2cncc(N3CC[C]4(CN(Cc5ccc(Cl)cc45)[S](=O)(=O)CC6(CC6)C#N)C3=O)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N
SMILES	OpenEye OEToolkits	2.0.7	CN(C)CCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N

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