A1B5R

(3S)-1-[(2-chloropyrimidin-4-yl)acetyl]piperidine-3-carboxamide

Created:	2025-03-24
Last modified:	2025-04-02

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1 entries where A1B5R is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	1
Bond Count	35
Aromatic Bond Count	6

2D diagram of A1B5R

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Chemical Component Summary
Name	(3S)-1-[(2-chloropyrimidin-4-yl)acetyl]piperidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)	(3~{S})-1-[2-(2-chloranylpyrimidin-4-yl)ethanoyl]piperidine-3-carboxamide
Formula	C₁₂ H₁₅ Cl N₄ O₂
Molecular Weight	282.726
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Cc1ccnc(Cl)n1)N1CCCC(C1)C(N)=O
SMILES	CACTVS	3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccnc(Cl)n2
SMILES	OpenEye OEToolkits	3.1.0.0	c1cnc(nc1CC(=O)N2CCCC(C2)C(=O)N)Cl
Canonical SMILES	CACTVS	3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccnc(Cl)n2
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1cnc(nc1CC(=O)N2CCC[C@@H](C2)C(=O)N)Cl
InChI	InChI	1.06	InChI=1S/C12H15ClN4O2/c13-12-15-4-3-9(16-12)6-10(18)17-5-1-2-8(7-17)11(14)19/h3-4,8H,1-2,5-7H2,(H2,14,19)/t8-/m0/s1
InChIKey	InChI	1.06	UJTNPOXHMLXHKO-QMMMGPOBSA-N

Related Resource References

Resource Name	Reference
PubChem	172908627

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.