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Summary Geometry Related PDB entries

DWD

Summary

Name:	(4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine
Formula:	C23 H22 N4 O3
Formal charge:	0
Formula weight:	402.446 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine
OpenEye OEToolkits	1.7.6	(4S)-2'-(2-methylpropoxy)-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)c5
InChI	InChI	1.03	InChI=1S/C23H22N4O3/c1-14(2)11-28-17-4-6-21-19(8-17)23(12-29-22(24)27-23)18-7-15(3-5-20(18)30-21)16-9-25-13-26-10-16/h3-10,13-14H,11-12H2,1-2H3,(H2,24,27)/t23-/m0/s1
InChIKey	InChI	1.03	JWSHQJYDXNPIKG-QHCPKHFHSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5
SMILES	CACTVS	3.370	CC(C)COc1ccc2Oc3ccc(cc3[C]4(COC(=N4)N)c2c1)c5cncnc5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)COc1ccc2c(c1)[C@]3(COC(=N3)N)c4cc(ccc4O2)c5cncnc5
SMILES	OpenEye OEToolkits	1.7.6	CC(C)COc1ccc2c(c1)C3(COC(=N3)N)c4cc(ccc4O2)c5cncnc5

224931

건을2024-09-11부터공개중

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