A1BB6

3-chloro-6-(4-methylpiperazin-1-yl)-4-(pyridin-4-yl)pyridazine

Created:	2024-10-03
Last modified:	2024-10-09

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2 entries where A1BB6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	38
Aromatic Bond Count	12

2D diagram of A1BB6

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Chemical Component Summary
Name	3-chloro-6-(4-methylpiperazin-1-yl)-4-(pyridin-4-yl)pyridazine
Systematic Name (OpenEye OEToolkits)	3-chloranyl-6-(4-methylpiperazin-1-yl)-4-pyridin-4-yl-pyridazine
Formula	C₁₄ H₁₆ Cl N₅
Molecular Weight	289.763
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN1CCN(CC1)c1nnc(Cl)c(c1)c1ccncc1
SMILES	CACTVS	3.385	CN1CCN(CC1)c2cc(c(Cl)nn2)c3ccncc3
SMILES	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)c2cc(c(nn2)Cl)c3ccncc3
Canonical SMILES	CACTVS	3.385	CN1CCN(CC1)c2cc(c(Cl)nn2)c3ccncc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)c2cc(c(nn2)Cl)c3ccncc3
InChI	InChI	1.06	InChI=1S/C14H16ClN5/c1-19-6-8-20(9-7-19)13-10-12(14(15)18-17-13)11-2-4-16-5-3-11/h2-5,10H,6-9H2,1H3
InChIKey	InChI	1.06	GEGHOUWQCHWMKH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	121317251

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.