A1H6D

~{N}-[4-[(3-chloranyl-4-phenyl-phenyl)methylamino]butyl]isoquinoline-5-sulfonamide

Created:	2024-03-20
Last modified:	2024-05-01

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1 entries where A1H6D is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	0
Bond Count	62
Aromatic Bond Count	23

2D diagram of A1H6D

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Chemical Component Summary
Name	~{N}-[4-[(3-chloranyl-4-phenyl-phenyl)methylamino]butyl]isoquinoline-5-sulfonamide
Systematic Name (OpenEye OEToolkits)	~{N}-[4-[(3-chloranyl-4-phenyl-phenyl)methylamino]butyl]isoquinoline-5-sulfonamide
Formula	C₂₆ H₂₆ Cl N₃ O₂ S
Molecular Weight	480.022
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Clc1cc(CNCCCCN[S](=O)(=O)c2cccc3cnccc23)ccc1c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc(cc2Cl)CNCCCCNS(=O)(=O)c3cccc4c3ccnc4
Canonical SMILES	CACTVS	3.385	Clc1cc(CNCCCCN[S](=O)(=O)c2cccc3cnccc23)ccc1c4ccccc4
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc(cc2Cl)CNCCCCNS(=O)(=O)c3cccc4c3ccnc4
InChI	InChI	1.06	InChI=1S/C26H26ClN3O2S/c27-25-17-20(11-12-23(25)21-7-2-1-3-8-21)18-28-14-4-5-15-30-33(31,32)26-10-6-9-22-19-29-16-13-24(22)26/h1-3,6-13,16-17,19,28,30H,4-5,14-15,18H2
InChIKey	InChI	1.06	DYSFDQWRJKODKB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	171365683

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.