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Summary Geometry Related PDB entries

KKL

Summary

Name:	4-amino-N-[5-(4-ethynylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
Formula:	C17 H12 N4 O2
Formal charge:	0
Formula weight:	304.303 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-amino-N-[5-(4-ethynylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
OpenEye OEToolkits	2.0.7	4-azanyl-~{N}-[5-(4-ethynylphenyl)-1,3,4-oxadiazol-2-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(ccc1C(Nc3nnc(c2ccc(cc2)C#C)o3)=O)N
InChI	InChI	1.03	InChI=1S/C17H12N4O2/c1-2-11-3-5-13(6-4-11)16-20-21-17(23-16)19-15(22)12-7-9-14(18)10-8-12/h1,3-10H,18H2,(H,19,21,22)
InChIKey	InChI	1.03	FIEDYLNUYGEAJG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc(cc1)C(=O)Nc2oc(nn2)c3ccc(cc3)C#C
SMILES	CACTVS	3.385	Nc1ccc(cc1)C(=O)Nc2oc(nn2)c3ccc(cc3)C#C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C#Cc1ccc(cc1)c2nnc(o2)NC(=O)c3ccc(cc3)N
SMILES	OpenEye OEToolkits	2.0.7	C#Cc1ccc(cc1)c2nnc(o2)NC(=O)c3ccc(cc3)N

222415

数据于2024-07-10公开中

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