Chemical Components in the PDB

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MJY : Summary

Code

MJY

One-letter code

X

Molecule name

4-bromo-N-{(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-bromo-N-{(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl}benzamide
OpenEye OEToolkits 2.0.7 4-bromanyl-~{N}-[(2~{S})-1-[1-(3-fluorophenyl)-4-oxidanylidene-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide

Formula

C23 H26 Br F N4 O2

Formal charge

0

Molecular weight

489.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C4N(CC(C)NC(c1ccc(cc1)Br)=O)CCC3(C(NCN3c2cccc(c2)F)=O)C4
SMILES CACTVS 3.385 C[CH](CN1CCC2(CC1)N(CNC2=O)c3cccc(F)c3)NC(=O)c4ccc(Br)cc4
SMILES OpenEye OEToolkits 2.0.7 CC(CN1CCC2(CC1)C(=O)NCN2c3cccc(c3)F)NC(=O)c4ccc(cc4)Br
Canonical SMILES CACTVS 3.385 C[C@@H](CN1CCC2(CC1)N(CNC2=O)c3cccc(F)c3)NC(=O)c4ccc(Br)cc4
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](CN1CCC2(CC1)C(=O)NCN2c3cccc(c3)F)NC(=O)c4ccc(cc4)Br

IUPAC InChI

InChI=1S/C23H26BrFN4O2/c1-16(27-21(30)17-5-7-18(24)8-6-17)14-28-11-9-23(10-12-28)22(31)26-15-29(23)20-4-2-3-19(25)13-20/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,31)(H,27,30)/t16-/m0/s1

IUPAC InChI key

RFKXAYJUFUZBMA-INIZCTEOSA-N
MJY

wwPDB Information

Atom count

57 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-08

Last modified at

2020-02-14

Status

Released

Obsoleted

Not Assigned