A1H5G

~{N}-[6-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]-1~{H}-indazol-3-yl]cyclopropanecarboxamide

Created:	2024-02-28
Last modified:	2025-02-26

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1 entries where A1H5G is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	16

2D diagram of A1H5G

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Chemical Component Summary
Name	~{N}-[6-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]-1~{H}-indazol-3-yl]cyclopropanecarboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-[6-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]-1~{H}-indazol-3-yl]cyclopropanecarboxamide
Formula	C₂₂ H₂₆ N₄ O₃ S
Molecular Weight	426.532
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)C[S](=O)(=O)NCc1cccc(c1)c2ccc3c([nH]nc3NC(=O)C4CC4)c2
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CS(=O)(=O)NCc1cccc(c1)c2ccc3c(c2)[nH]nc3NC(=O)C4CC4
Canonical SMILES	CACTVS	3.385	CC(C)C[S](=O)(=O)NCc1cccc(c1)c2ccc3c([nH]nc3NC(=O)C4CC4)c2
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)CS(=O)(=O)NCc1cccc(c1)c2ccc3c(c2)[nH]nc3NC(=O)C4CC4
InChI	InChI	1.06	InChI=1S/C22H26N4O3S/c1-14(2)13-30(28,29)23-12-15-4-3-5-17(10-15)18-8-9-19-20(11-18)25-26-21(19)24-22(27)16-6-7-16/h3-5,8-11,14,16,23H,6-7,12-13H2,1-2H3,(H2,24,25,26,27)
InChIKey	InChI	1.06	IIKPYJZUOZRTIB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	155543077
ChEMBL	CHEMBL4522276

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.