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Summary Geometry Related PDB entries

Q9V

Summary

Name:	N-[5-(4-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]oxy}piperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide
Formula:	C13 H17 N7 O3 S2
Formal charge:	0
Formula weight:	383.449 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[5-(4-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]oxy}piperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide
OpenEye OEToolkits	2.0.7	~{N}-[5-[4-[(5-acetamido-1,3,4-thiadiazol-2-yl)oxy]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2C(CCN(c1nnc(NC(C)=O)s1)C2)Oc3nnc(NC(C)=O)s3
InChI	InChI	1.03	InChI=1S/C13H17N7O3S2/c1-7(21)14-10-16-18-12(24-10)20-5-3-9(4-6-20)23-13-19-17-11(25-13)15-8(2)22/h9H,3-6H2,1-2H3,(H,14,16,21)(H,15,17,22)
InChIKey	InChI	1.03	UTGXSPFIBVKMDL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)Nc1sc(OC2CCN(CC2)c3sc(NC(C)=O)nn3)nn1
SMILES	CACTVS	3.385	CC(=O)Nc1sc(OC2CCN(CC2)c3sc(NC(C)=O)nn3)nn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)Nc1nnc(s1)N2CCC(CC2)Oc3nnc(s3)NC(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)Nc1nnc(s1)N2CCC(CC2)Oc3nnc(s3)NC(=O)C

223790

数据于2024-08-14公开中

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