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Summary Geometry Related PDB entries

91V

Summary

Name:	N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3-b]pyridazin-6-amine
Formula:	C27 H32 N6 O
Formal charge:	0
Formula weight:	456.583 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3-b]pyridazin-6-amine
OpenEye OEToolkits	2.0.6	~{N}-[4-[4-(diphenylmethyl)oxypiperidin-1-yl]butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C3N(CCCCNc1nn2c(cc1)nnc2)CCC(C3)OC(c4ccccc4)c5ccccc5
InChI	InChI	1.03	InChI=1S/C27H32N6O/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)34-24-15-19-32(20-16-24)18-8-7-17-28-25-13-14-26-30-29-21-33(26)31-25/h1-6,9-14,21,24,27H,7-8,15-20H2,(H,28,31)
InChIKey	InChI	1.03	VPJWDMCKSJWQSU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C(CCN1CCC(CC1)OC(c2ccccc2)c3ccccc3)CNc4ccc5nncn5n4
SMILES	CACTVS	3.385	C(CCN1CCC(CC1)OC(c2ccccc2)c3ccccc3)CNc4ccc5nncn5n4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)C(c2ccccc2)OC3CCN(CC3)CCCCNc4ccc5nncn5n4
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)C(c2ccccc2)OC3CCN(CC3)CCCCNc4ccc5nncn5n4

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