A1AV4

(1S,4r)-4-[(1P)-5-chloro-1-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-6-yl]-1-(oxetan-3-yl)piperidin-1-ium

Created:	2024-06-27
Last modified:	2024-09-18

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1 entries where A1AV4 is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	49
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	15

2D diagram of A1AV4

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Chemical Component Summary
Name	(1S,4r)-4-[(1P)-5-chloro-1-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-6-yl]-1-(oxetan-3-yl)piperidin-1-ium
Systematic Name (OpenEye OEToolkits)	5-chloranyl-1-(1-methylpyrazol-4-yl)-6-[1-(oxetan-3-yl)piperidin-1-ium-4-yl]indazole
Formula	C₁₉ H₂₃ Cl N₅ O
Molecular Weight	372.872
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1cc(cn1)n1ncc2cc(Cl)c(cc12)C1CC[NH+](CC1)C1COC1
SMILES	CACTVS	3.385	Cn1cc(cn1)n2ncc3cc(Cl)c(cc23)C4CC[NH+](CC4)C5COC5
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)n2c3cc(c(cc3cn2)Cl)C4CC[NH+](CC4)C5COC5
Canonical SMILES	CACTVS	3.385	Cn1cc(cn1)n2ncc3cc(Cl)c(cc23)C4CC[NH+](CC4)C5COC5
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)n2c3cc(c(cc3cn2)Cl)C4CC[NH+](CC4)C5COC5
InChI	InChI	1.06	InChI=1S/C19H22ClN5O/c1-23-10-15(9-21-23)25-19-7-17(18(20)6-14(19)8-22-25)13-2-4-24(5-3-13)16-11-26-12-16/h6-10,13,16H,2-5,11-12H2,1H3/p+1
InChIKey	InChI	1.06	QNTMOHJVKJNXDF-UHFFFAOYSA-O

Related Resource References

Resource Name	Reference
PubChem	171936256

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.