A1CGR

N-{[4-(methanesulfonyl)phenyl]methyl}-N'-{[(3R)-oxolan-3-yl]methyl}urea

Created:	2025-06-13
Last modified:	2025-11-05

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1 entries where A1CGR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	1
Bond Count	42
Aromatic Bond Count	6

2D diagram of A1CGR

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Chemical Component Summary
Name	N-{[4-(methanesulfonyl)phenyl]methyl}-N'-{[(3R)-oxolan-3-yl]methyl}urea
Systematic Name (OpenEye OEToolkits)	1-[(4-methylsulfonylphenyl)methyl]-3-[[(3~{R})-oxolan-3-yl]methyl]urea
Formula	C₁₄ H₂₀ N₂ O₄ S
Molecular Weight	312.385
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(NCC1CCOC1)NCc1ccc(cc1)S(C)(=O)=O
SMILES	CACTVS	3.385	C[S](=O)(=O)c1ccc(CNC(=O)NC[CH]2CCOC2)cc1
SMILES	OpenEye OEToolkits	3.1.0.0	CS(=O)(=O)c1ccc(cc1)CNC(=O)NCC2CCOC2
Canonical SMILES	CACTVS	3.385	C[S](=O)(=O)c1ccc(CNC(=O)NC[C@H]2CCOC2)cc1
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CS(=O)(=O)c1ccc(cc1)CNC(=O)NC[C@H]2CCOC2
InChI	InChI	1.06	InChI=1S/C14H20N2O4S/c1-21(18,19)13-4-2-11(3-5-13)8-15-14(17)16-9-12-6-7-20-10-12/h2-5,12H,6-10H2,1H3,(H2,15,16,17)/t12-/m1/s1
InChIKey	InChI	1.06	KXBPKQJBIPGTRF-GFCCVEGCSA-N

Related Resource References

Resource Name	Reference
PubChem	93711005

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.