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Summary Geometry Related PDB entries

4UN

Summary

Name:	{4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROPYL]PHENYL}SULFAMIC ACID
Formula:	C21 H21 N5 O5 S
Formal charge:	0
Formula weight:	455.487 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid
OpenEye OEToolkits	1.5.0	[4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenyl-propyl]phenyl]sulfamic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(O)Nc1ccc(cc1)CC(c2nc(on2)C)(c3nc(on3)C)Cc4ccccc4
SMILES_CANONICAL	CACTVS	3.341	Cc1onc(n1)C(Cc2ccccc2)(Cc3ccc(N[S](O)(=O)=O)cc3)c4noc(C)n4
SMILES	CACTVS	3.341	Cc1onc(n1)C(Cc2ccccc2)(Cc3ccc(N[S](O)(=O)=O)cc3)c4noc(C)n4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1nc(no1)C(Cc2ccccc2)(Cc3ccc(cc3)NS(=O)(=O)O)c4nc(on4)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1nc(no1)C(Cc2ccccc2)(Cc3ccc(cc3)NS(=O)(=O)O)c4nc(on4)C
InChI	InChI	1.03	InChI=1S/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)
InChIKey	InChI	1.03	SXDBFKLPNPUPRI-UHFFFAOYSA-N

224201

数据于2024-08-28公开中

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