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Summary Geometry Related PDB entries

A91

Summary

Name:	3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE
Formula:	C17 H15 N5 O2
Formal charge:	0
Formula weight:	321.333 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-({2-[(2-amino-6-methylpyrimidin-4-yl)ethynyl]benzyl}amino)-1,3-oxazol-2(3H)-one
OpenEye OEToolkits	1.5.0	3-[[2-[2-(2-amino-6-methyl-pyrimidin-4-yl)ethynyl]phenyl]methylamino]-1,3-oxazol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C3OC=CN3NCc2ccccc2C#Cc1nc(nc(c1)C)N
SMILES_CANONICAL	CACTVS	3.341	Cc1cc(nc(N)n1)C#Cc2ccccc2CNN3C=COC3=O
SMILES	CACTVS	3.341	Cc1cc(nc(N)n1)C#Cc2ccccc2CNN3C=COC3=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(nc(n1)N)C#Cc2ccccc2CNN3C=COC3=O
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(nc(n1)N)C#Cc2ccccc2CNN3C=COC3=O
InChI	InChI	1.03	InChI=1S/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,8-10,19H,11H2,1H3,(H2,18,20,21)
InChIKey	InChI	1.03	ZUJWSOPIDUWELP-UHFFFAOYSA-N

223532

數據於2024-08-07公開中

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