A1BRA

5-[(3-chlorobenzene-1-sulfonyl)methoxy]-6-methyl-N-[(pyridin-3-yl)methyl]pyrazine-2-carboxamide

Created:	2025-01-14
Last modified:	2025-03-05

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1 entries where A1BRA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	18

2D diagram of A1BRA

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Chemical Component Summary
Name	5-[(3-chlorobenzene-1-sulfonyl)methoxy]-6-methyl-N-[(pyridin-3-yl)methyl]pyrazine-2-carboxamide
Systematic Name (OpenEye OEToolkits)	5-[(3-chlorophenyl)sulfonylmethoxy]-6-methyl-~{N}-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
Formula	C₁₉ H₁₇ Cl N₄ O₄ S
Molecular Weight	432.881
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cccc(c1)S(=O)(=O)COc1ncc(nc1C)C(=O)NCc1cccnc1
SMILES	CACTVS	3.385	Cc1nc(cnc1OC[S](=O)(=O)c2cccc(Cl)c2)C(=O)NCc3cccnc3
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(ncc(n1)C(=O)NCc2cccnc2)OCS(=O)(=O)c3cccc(c3)Cl
Canonical SMILES	CACTVS	3.385	Cc1nc(cnc1OC[S](=O)(=O)c2cccc(Cl)c2)C(=O)NCc3cccnc3
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(ncc(n1)C(=O)NCc2cccnc2)OCS(=O)(=O)c3cccc(c3)Cl
InChI	InChI	1.06	InChI=1S/C19H17ClN4O4S/c1-13-19(28-12-29(26,27)16-6-2-5-15(20)8-16)23-11-17(24-13)18(25)22-10-14-4-3-7-21-9-14/h2-9,11H,10,12H2,1H3,(H,22,25)
InChIKey	InChI	1.06	AGCORPYNBJHXJT-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	172677858

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.