A1BKX

(4M)-N-[3-chloro-5-(methanesulfonamido)phenyl]-4-(3-methylpyridin-2-yl)thiophene-2-carboxamide

Created:	2024-12-11
Last modified:	2025-05-07

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2 entries where A1BKX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	17

2D diagram of A1BKX

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Chemical Component Summary
Name	(4M)-N-[3-chloro-5-(methanesulfonamido)phenyl]-4-(3-methylpyridin-2-yl)thiophene-2-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-[3-chloranyl-5-(methylsulfonylamino)phenyl]-4-(3-methylpyridin-2-yl)thiophene-2-carboxamide
Formula	C₁₈ H₁₆ Cl N₃ O₃ S₂
Molecular Weight	421.921
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CS(=O)(=O)Nc1cc(cc(Cl)c1)NC(=O)c1cc(cs1)c1ncccc1C
SMILES	CACTVS	3.385	Cc1cccnc1c2csc(c2)C(=O)Nc3cc(Cl)cc(N[S](C)(=O)=O)c3
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cccnc1c2cc(sc2)C(=O)Nc3cc(cc(c3)Cl)NS(=O)(=O)C
Canonical SMILES	CACTVS	3.385	Cc1cccnc1c2csc(c2)C(=O)Nc3cc(Cl)cc(N[S](C)(=O)=O)c3
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cccnc1c2cc(sc2)C(=O)Nc3cc(cc(c3)Cl)NS(=O)(=O)C
InChI	InChI	1.06	InChI=1S/C18H16ClN3O3S2/c1-11-4-3-5-20-17(11)12-6-16(26-10-12)18(23)21-14-7-13(19)8-15(9-14)22-27(2,24)25/h3-10,22H,1-2H3,(H,21,23)
InChIKey	InChI	1.06	VDGNPEFFHQRGOP-UHFFFAOYSA-N

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.