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Summary Geometry Related PDB entries

6XF

Summary

Name:	~{N}-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)-~{N}-propan-2-yl-ethanamide
Formula:	C21 H22 N4 O5
Formal charge:	0
Formula weight:	410.423 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	~{N}-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)-~{N}-propan-2-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H22N4O5/c1-14(2)24(20(26)12-15-4-8-17(9-5-15)25(27)28)13-19-22-21(23-30-19)16-6-10-18(29-3)11-7-16/h4-11,14H,12-13H2,1-3H3
InChIKey	InChI	1.03	QZJNXTJRNWXSBP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)c2noc(CN(C(C)C)C(=O)Cc3ccc(cc3)[N](=O)=O)n2
SMILES	CACTVS	3.385	COc1ccc(cc1)c2noc(CN(C(C)C)C(=O)Cc3ccc(cc3)[N](=O)=O)n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	CC(C)N(Cc1nc(no1)c2ccc(cc2)OC)C(=O)Cc3ccc(cc3)N(=O)=O
SMILES	OpenEye OEToolkits	2.0.5	CC(C)N(Cc1nc(no1)c2ccc(cc2)OC)C(=O)Cc3ccc(cc3)N(=O)=O

222415

數據於2024-07-10公開中

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