A1A5K

(3R,4R)-1-[2-(hydroxymethyl)-1-methyl-1H-1,3-benzimidazole-5-carbonyl]-4-methylpiperidine-3-carboxylic acid

Created:	2024-09-09
Last modified:	2025-06-11

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1 entries where A1A5K is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	2
Bond Count	47
Aromatic Bond Count	10

2D diagram of A1A5K

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Chemical Component Summary
Name	(3R,4R)-1-[2-(hydroxymethyl)-1-methyl-1H-1,3-benzimidazole-5-carbonyl]-4-methylpiperidine-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(3~{R},4~{R})-1-[2-(hydroxymethyl)-1-methyl-benzimidazol-5-yl]carbonyl-4-methyl-piperidine-3-carboxylic acid
Formula	C₁₇ H₂₁ N₃ O₄
Molecular Weight	331.366
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(c1ccc2n(C)c(CO)nc2c1)N1CCC(C)C(C1)C(=O)O
SMILES	CACTVS	3.385	C[CH]1CCN(C[CH]1C(O)=O)C(=O)c2ccc3n(C)c(CO)nc3c2
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CCN(CC1C(=O)O)C(=O)c2ccc3c(c2)nc(n3C)CO
Canonical SMILES	CACTVS	3.385	C[C@@H]1CCN(C[C@@H]1C(O)=O)C(=O)c2ccc3n(C)c(CO)nc3c2
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	C[C@@H]1CCN(C[C@@H]1C(=O)O)C(=O)c2ccc3c(c2)nc(n3C)CO
InChI	InChI	1.06	InChI=1S/C17H21N3O4/c1-10-5-6-20(8-12(10)17(23)24)16(22)11-3-4-14-13(7-11)18-15(9-21)19(14)2/h3-4,7,10,12,21H,5-6,8-9H2,1-2H3,(H,23,24)/t10-,12+/m1/s1
InChIKey	InChI	1.06	MSAKLWZGMAUWCQ-PWSUYJOCSA-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.