XWO

N-{(1R)-1-[(3M,5P)-3,5-bis(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide

Created:	2023-11-14
Last modified:	2024-04-03

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1 entries where XWO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	70
Chiral Atom Count	1
Bond Count	73
Aromatic Bond Count	22

2D diagram of XWO

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Chemical Component Summary
Name	N-{(1R)-1-[(3M,5P)-3,5-bis(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
Systematic Name (OpenEye OEToolkits)	~{N}-[(1~{R})-1-[3,5-bis(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methyl-benzamide
Formula	C₂₈ H₃₄ N₆ O₂
Molecular Weight	486.609
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1cc(cn1)c1cc(cc(c1)c1cn(C)nc1)C(C)NC(=O)c1cc(OCCN(C)C)ccc1C
SMILES	CACTVS	3.385	C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(C)c3)c4cnn(C)c4
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cnn(c3)C)c4cnn(c4)C)OCCN(C)C
Canonical SMILES	CACTVS	3.385	C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(C)c3)c4cnn(C)c4
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3cnn(c3)C)c4cnn(c4)C)OCCN(C)C
InChI	InChI	1.06	InChI=1S/C28H34N6O2/c1-19-7-8-26(36-10-9-32(3)4)14-27(19)28(35)31-20(2)21-11-22(24-15-29-33(5)17-24)13-23(12-21)25-16-30-34(6)18-25/h7-8,11-18,20H,9-10H2,1-6H3,(H,31,35)
InChIKey	InChI	1.06	ZWNUSPRNDHICDG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	171109182

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.