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Summary Geometry Related PDB entries

62E

Summary

Name:	1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(6-{[6-(thiophen-2-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)urea
Formula:	C26 H28 N8 O S3
Formal charge:	0
Formula weight:	564.749 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(6-{[6-(thiophen-2-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)urea
OpenEye OEToolkits	2.0.4	1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[6-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3c2c(nc(NC(NCCC1CCN(CC1)CC)=O)s2)ccc3Sc5nnc6ccc(c4cccs4)nn56
InChI	InChI	1.03	InChI=1S/C26H28N8OS3/c1-2-33-13-10-17(11-14-33)9-12-27-24(35)29-25-28-19-6-5-18(16-22(19)38-25)37-26-31-30-23-8-7-20(32-34(23)26)21-4-3-15-36-21/h3-8,15-17H,2,9-14H2,1H3,(H2,27,28,29,35)
InChIKey	InChI	1.03	TYRAWDXLPFZNOP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1CCC(CCNC(=O)Nc2sc3cc(Sc4nnc5ccc(nn45)c6sccc6)ccc3n2)CC1
SMILES	CACTVS	3.385	CCN1CCC(CCNC(=O)Nc2sc3cc(Sc4nnc5ccc(nn45)c6sccc6)ccc3n2)CC1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CCN1CCC(CC1)CCNC(=O)Nc2nc3ccc(cc3s2)Sc4nnc5n4nc(cc5)c6cccs6
SMILES	OpenEye OEToolkits	2.0.4	CCN1CCC(CC1)CCNC(=O)Nc2nc3ccc(cc3s2)Sc4nnc5n4nc(cc5)c6cccs6

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