Y95

5-[(carbamoylcarbamoyl)amino]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide

Created:	2020-07-24
Last modified:	2020-08-05

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1 entries where Y95 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	1
Bond Count	53
Aromatic Bond Count	17

2D diagram of Y95

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Chemical Component Summary
Name	5-[(carbamoylcarbamoyl)amino]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
Systematic Name (OpenEye OEToolkits)	5-(aminocarbonylcarbamoylamino)-2-methyl-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]benzamide
Formula	C₂₂ H₂₂ N₄ O₃
Molecular Weight	390.435
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(Nc1ccc(c(c1)C(NC(C)c2cccc3c2cccc3)=O)C)=O)N
SMILES	CACTVS	3.385	C[CH](NC(=O)c1cc(NC(=O)NC(N)=O)ccc1C)c2cccc3ccccc23
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C(=O)NC(C)c2cccc3c2cccc3)NC(=O)NC(=O)N
Canonical SMILES	CACTVS	3.385	C[C@@H](NC(=O)c1cc(NC(=O)NC(N)=O)ccc1C)c2cccc3ccccc23
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)NC(=O)NC(=O)N
InChI	InChI	1.03	InChI=1S/C22H22N4O3/c1-13-10-11-16(25-22(29)26-21(23)28)12-19(13)20(27)24-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,1-2H3,(H,24,27)(H4,23,25,26,28,29)/t14-/m1/s1
InChIKey	InChI	1.03	SIBDGNTYRQIIGV-CQSZACIVSA-N

Related Resource References

Resource Name	Reference
PubChem	146681429

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.