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Summary Geometry Related PDB entries

QAM

Summary

Name:	N-(5-{[1-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy}-1,3,4-thiadiazol-2-yl)-2-phenylacetamide
Formula:	C17 H19 N7 O2 S2
Formal charge:	0
Formula weight:	417.508 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(c3sc(OC1CCN(CC1)c2sc(N)nn2)nn3)C(Cc4ccccc4)=O
InChI	InChI	1.03	InChI=1S/C17H19N7O2S2/c18-14-20-22-16(27-14)24-8-6-12(7-9-24)26-17-23-21-15(28-17)19-13(25)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,18,20)(H,19,21,25)
InChIKey	InChI	1.03	KOUAUIYDHAPKFX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1sc(nn1)N2CCC(CC2)Oc3sc(NC(=O)Cc4ccccc4)nn3
SMILES	CACTVS	3.385	Nc1sc(nn1)N2CCC(CC2)Oc3sc(NC(=O)Cc4ccccc4)nn3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC(=O)Nc2nnc(s2)OC3CCN(CC3)c4nnc(s4)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC(=O)Nc2nnc(s2)OC3CCN(CC3)c4nnc(s4)N

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