English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

A1AEV

Summary

Name:	1-methyl-8-[(oxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
Formula:	C21 H26 F3 N3 O3
Formal charge:	0
Formula weight:	425.445 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-methyl-8-[(oxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
OpenEye OEToolkits	2.0.7	1-methyl-8-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1ccc(cc1)N1C(=O)C2(CCN(CC2)CC2CCOCC2)N(C)C1=O
InChI	InChI	1.06	InChI=1S/C21H26F3N3O3/c1-25-19(29)27(17-4-2-16(3-5-17)21(22,23)24)18(28)20(25)8-10-26(11-9-20)14-15-6-12-30-13-7-15/h2-5,15H,6-14H2,1H3
InChIKey	InChI	1.06	PGRXOQYVDWCZAG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)N(C(=O)C12CCN(CC2)CC3CCOCC3)c4ccc(cc4)C(F)(F)F
SMILES	CACTVS	3.385	CN1C(=O)N(C(=O)C12CCN(CC2)CC3CCOCC3)c4ccc(cc4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C(=O)N(C(=O)C12CCN(CC2)CC3CCOCC3)c4ccc(cc4)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CN1C(=O)N(C(=O)C12CCN(CC2)CC3CCOCC3)c4ccc(cc4)C(F)(F)F

225158

PDB entries from 2024-09-18

PDB statistics

PDBj update info

Contact PDBj

numon