P0G

8-[(1R)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one

Created:	2010-10-18
Last modified:	2011-06-04

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7 entries where P0G is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	1
Bond Count	55
Aromatic Bond Count	12

2D diagram of P0G

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Chemical Component Summary
Name	8-[(1R)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one
Systematic Name (OpenEye OEToolkits)	5-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
Formula	C₂₁ H₂₆ N₂ O₄
Molecular Weight	370.442
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1Nc2c(O)ccc(c2OC1)C(O)CNC(C)(C)Cc3ccccc3C
SMILES	CACTVS	3.370	Cc1ccccc1CC(C)(C)NC[CH](O)c2ccc(O)c3NC(=O)COc23
SMILES	OpenEye OEToolkits	1.7.0	Cc1ccccc1CC(C)(C)NCC(c2ccc(c3c2OCC(=O)N3)O)O
Canonical SMILES	CACTVS	3.370	Cc1ccccc1CC(C)(C)NC[C@H](O)c2ccc(O)c3NC(=O)COc23
Canonical SMILES	OpenEye OEToolkits	1.7.0	Cc1ccccc1CC(C)(C)NC[C@@H](c2ccc(c3c2OCC(=O)N3)O)O
InChI	InChI	1.03	InChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)/t17-/m0/s1
InChIKey	InChI	1.03	NWQXBEWHTDRJIP-KRWDZBQOSA-N

Related Resource References

Resource Name	Reference
PubChem	49837874

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.