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Summary Geometry Related PDB entries

QA4

Summary

Name:	2-cyclopropyl-N-{5-[4-({5-[(cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
Formula:	C19 H25 N7 O3 S2
Formal charge:	0
Formula weight:	463.577 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-cyclopropyl-N-{5-[4-({5-[(cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
OpenEye OEToolkits	2.0.7	2-cyclopropyl-~{N}-[5-[4-[[5-(2-cyclopropylethanoylamino)-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	N(C(CC1CC1)=O)c5nnc(OC4CCN(c2sc(nn2)NC(CC3CC3)=O)CC4)s5
InChI	InChI	1.03	InChI=1S/C19H25N7O3S2/c27-14(9-11-1-2-11)20-16-22-24-18(30-16)26-7-5-13(6-8-26)29-19-25-23-17(31-19)21-15(28)10-12-3-4-12/h11-13H,1-10H2,(H,20,22,27)(H,21,23,28)
InChIKey	InChI	1.03	JHCGNAVCXZTYNC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(CC1CC1)Nc2sc(OC3CCN(CC3)c4sc(NC(=O)CC5CC5)nn4)nn2
SMILES	CACTVS	3.385	O=C(CC1CC1)Nc2sc(OC3CCN(CC3)c4sc(NC(=O)CC5CC5)nn4)nn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1CC1CC(=O)Nc2nnc(s2)N3CCC(CC3)Oc4nnc(s4)NC(=O)CC5CC5
SMILES	OpenEye OEToolkits	2.0.7	C1CC1CC(=O)Nc2nnc(s2)N3CCC(CC3)Oc4nnc(s4)NC(=O)CC5CC5

223790

數據於2024-08-14公開中

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