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Summary Geometry Related PDB entries

A1AEU

Summary

Name:	1-methyl-1'-[(oxan-4-yl)methyl]-5-(trifluoromethyl)spiro[indole-2,4'-piperidin]-3(1H)-one
Formula:	C20 H25 F3 N2 O2
Formal charge:	0
Formula weight:	382.42 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-methyl-1'-[(oxan-4-yl)methyl]-5-(trifluoromethyl)spiro[indole-2,4'-piperidin]-3(1H)-one
OpenEye OEToolkits	2.0.7	1-methyl-1'-(oxan-4-ylmethyl)-5-(trifluoromethyl)spiro[indole-2,4'-piperidine]-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc2C(=O)C3(CCN(CC3)CC3CCOCC3)N(C)c2cc1
InChI	InChI	1.06	InChI=1S/C20H25F3N2O2/c1-24-17-3-2-15(20(21,22)23)12-16(17)18(26)19(24)6-8-25(9-7-19)13-14-4-10-27-11-5-14/h2-3,12,14H,4-11,13H2,1H3
InChIKey	InChI	1.06	CEQWEVQYPPXCIW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1c2ccc(cc2C(=O)C13CCN(CC3)CC4CCOCC4)C(F)(F)F
SMILES	CACTVS	3.385	CN1c2ccc(cc2C(=O)C13CCN(CC3)CC4CCOCC4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1c2ccc(cc2C(=O)C13CCN(CC3)CC4CCOCC4)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CN1c2ccc(cc2C(=O)C13CCN(CC3)CC4CCOCC4)C(F)(F)F

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