A1BGM

3-chloro-5-[({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}methyl)amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide

Created:	2024-11-11
Last modified:	2025-02-26

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1 entries where A1BGM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	11

2D diagram of A1BGM

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Chemical Component Summary
Name	3-chloro-5-[({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}methyl)amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
Systematic Name (OpenEye OEToolkits)	3-chloranyl-5-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylamino]-~{N}-(2-methyl-1-oxidanyl-propan-2-yl)benzamide
Formula	C₁₈ H₂₅ Cl N₄ O₂ S
Molecular Weight	396.935
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN(C)Cc1nc(CNc2cc(cc(Cl)c2)C(=O)NC(C)(C)CO)cs1
SMILES	CACTVS	3.385	CN(C)Cc1scc(CNc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO)n1
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(CO)NC(=O)c1cc(cc(c1)Cl)NCc2csc(n2)CN(C)C
Canonical SMILES	CACTVS	3.385	CN(C)Cc1scc(CNc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO)n1
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(CO)NC(=O)c1cc(cc(c1)Cl)NCc2csc(n2)CN(C)C
InChI	InChI	1.06	InChI=1S/C18H25ClN4O2S/c1-18(2,11-24)22-17(25)12-5-13(19)7-14(6-12)20-8-15-10-26-16(21-15)9-23(3)4/h5-7,10,20,24H,8-9,11H2,1-4H3,(H,22,25)
InChIKey	InChI	1.06	HTINJLWXAVBVIH-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.