A1ISS

4-(1H-pyrazol-4-yl)quinoline

Created:	2024-10-28
Last modified:	2025-03-12

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2 entries where A1ISS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	24
Chiral Atom Count	0
Bond Count	26
Aromatic Bond Count	16

2D diagram of A1ISS

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Chemical Component Summary
Name	4-(1H-pyrazol-4-yl)quinoline
Systematic Name (OpenEye OEToolkits)	4-(1~{H}-pyrazol-4-yl)quinoline
Formula	C₁₂ H₉ N₃
Molecular Weight	195.22
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	[nH]1cc(cn1)c2ccnc3ccccc23
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(ccn2)c3c[nH]nc3
Canonical SMILES	CACTVS	3.385	[nH]1cc(cn1)c2ccnc3ccccc23
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(ccn2)c3c[nH]nc3
InChI	InChI	1.06	InChI=1S/C12H9N3/c1-2-4-12-11(3-1)10(5-6-13-12)9-7-14-15-8-9/h1-8H,(H,14,15)
InChIKey	InChI	1.06	PJKFKLYKZFIEHG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	4338220
ChEMBL	CHEMBL2022868

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.