70P

(4S)-3-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-4-(propan-2-yl)-1,3-oxazolidin-2-one

Created:	2016-08-08
Last modified:	2017-02-08

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1 entries where 70P is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	2
Bond Count	48
Aromatic Bond Count	12

2D diagram of 70P

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Chemical Component Summary
Name	(4S)-3-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-4-(propan-2-yl)-1,3-oxazolidin-2-one
Systematic Name (OpenEye OEToolkits)	(4~{S})-3-[2-[[(1~{S})-1-phenylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
Formula	C₁₈ H₂₂ N₄ O₂
Molecular Weight	326.393
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cccc(c1)C(C)Nc2nccc(n2)N3C(COC3=O)C(C)C
SMILES	CACTVS	3.385	CC(C)[CH]1COC(=O)N1c2ccnc(N[CH](C)c3ccccc3)n2
SMILES	OpenEye OEToolkits	2.0.5	CC(C)C1COC(=O)N1c2ccnc(n2)NC(C)c3ccccc3
Canonical SMILES	CACTVS	3.385	CC(C)[C@H]1COC(=O)N1c2ccnc(N[C@@H](C)c3ccccc3)n2
Canonical SMILES	OpenEye OEToolkits	2.0.5	C[C@@H](c1ccccc1)Nc2nccc(n2)N3[C@H](COC3=O)C(C)C
InChI	InChI	1.03	InChI=1S/C18H22N4O2/c1-12(2)15-11-24-18(23)22(15)16-9-10-19-17(21-16)20-13(3)14-7-5-4-6-8-14/h4-10,12-13,15H,11H2,1-3H3,(H,19,20,21)/t13-,15+/m0/s1
InChIKey	InChI	1.03	CUTPLPKYQGWUBC-DZGCQCFKSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3672097
PubChem	89490055
ChEMBL	CHEMBL3672097

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.