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Summary Geometry Related PDB entries

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Summary

Name:	N-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carboxamide
Formula:	C20 H18 Cl2 N4 O3 S
Formal charge:	0
Formula weight:	465.353 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carboxamide
OpenEye OEToolkits	2.0.6	~{N}-[2,3-bis(chloranyl)phenyl]-4-isoquinolin-5-ylsulfonyl-piperazine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(Nc1cccc(Cl)c1Cl)N2CCN(CC2)S(c4c3ccncc3ccc4)(=O)=O
InChI	InChI	1.03	InChI=1S/C20H18Cl2N4O3S/c21-16-4-2-5-17(19(16)22)24-20(27)25-9-11-26(12-10-25)30(28,29)18-6-1-3-14-13-23-8-7-15(14)18/h1-8,13H,9-12H2,(H,24,27)
InChIKey	InChI	1.03	OPIJBEYHDBKGKX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cccc(NC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)c1Cl
SMILES	CACTVS	3.385	Clc1cccc(NC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)c1Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)Nc4cccc(c4Cl)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)Nc4cccc(c4Cl)Cl

218500

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