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Summary Geometry Related PDB entries

3LN

Summary

Name:	(4S)-2'-(2,2-dimethylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine
Formula:	C24 H24 N4 O3
Formal charge:	0
Formula weight:	416.472 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-2'-(2,2-dimethylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine
OpenEye OEToolkits	1.7.6	(4S)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-yl-spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O4c2ccc(c1cncnc1)cc2C3(N=C(OC3)N)c5c4ccc(OCC(C)(C)C)c5
InChI	InChI	1.03	InChI=1S/C24H24N4O3/c1-23(2,3)12-29-17-5-7-21-19(9-17)24(13-30-22(25)28-24)18-8-15(4-6-20(18)31-21)16-10-26-14-27-11-16/h4-11,14H,12-13H2,1-3H3,(H2,25,28)/t24-/m0/s1
InChIKey	InChI	1.03	CHZHWZAKWGFQNL-DEOSSOPVSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5
SMILES	CACTVS	3.385	CC(C)(C)COc1ccc2Oc3ccc(cc3[C]4(COC(=N4)N)c2c1)c5cncnc5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)(C)COc1ccc2c(c1)[C@]3(COC(=N3)N)c4cc(ccc4O2)c5cncnc5
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)COc1ccc2c(c1)C3(COC(=N3)N)c4cc(ccc4O2)c5cncnc5

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