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Summary Geometry Related PDB entries

70P

Summary

Name:	(4S)-3-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-4-(propan-2-yl)-1,3-oxazolidin-2-one
Formula:	C18 H22 N4 O2
Formal charge:	0
Formula weight:	326.393 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-3-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-4-(propan-2-yl)-1,3-oxazolidin-2-one
OpenEye OEToolkits	2.0.5	(4~{S})-3-[2-[[(1~{S})-1-phenylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cccc(c1)C(C)Nc2nccc(n2)N3C(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
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H]1COC(=O)N1c2ccnc(N[C@@H](C)c3ccccc3)n2
SMILES	CACTVS	3.385	CC(C)[CH]1COC(=O)N1c2ccnc(N[CH](C)c3ccccc3)n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	C[C@@H](c1ccccc1)Nc2nccc(n2)N3[C@H](COC3=O)C(C)C
SMILES	OpenEye OEToolkits	2.0.5	CC(C)C1COC(=O)N1c2ccnc(n2)NC(C)c3ccccc3

223532

PDB entries from 2024-08-07

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