Chemical Components in the PDB

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A1AEU : Summary

Code

A1AEU

One-letter code

X

Molecule name

1-methyl-1'-[(oxan-4-yl)methyl]-5-(trifluoromethyl)spiro[indole-2,4'-piperidin]-3(1H)-one

Systematic names

ProgramVersionName
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

Formula

C20 H25 F3 N2 O2

Formal charge

0

Molecular weight

382.42 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cc2C(=O)C3(CCN(CC3)CC3CCOCC3)N(C)c2cc1
SMILES CACTVS 3.385 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
Canonical SMILES CACTVS 3.385 CN1c2ccc(cc2C(=O)C13CCN(CC3)CC4CCOCC4)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1c2ccc(cc2C(=O)C13CCN(CC3)CC4CCOCC4)C(F)(F)F

IUPAC InChI

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

IUPAC InChI key

CEQWEVQYPPXCIW-UHFFFAOYSA-N
A1AEU

wwPDB Information

Atom count

52 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-02-15

Last modified at

2024-06-14

Status

Released

Obsoleted

Not Assigned