Chemical Components in the PDB

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MKG : Summary

Code

MKG

One-letter code

X

Molecule name

4-fluoro-N-{(2S)-1-[(5R)-5-(3-fluorophenyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-fluoro-N-{(2S)-1-[(5R)-5-(3-fluorophenyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl}benzamide
OpenEye OEToolkits 2.0.7 4-fluoranyl-~{N}-[(2~{S})-1-[(5~{R})-5-(3-fluorophenyl)-2-oxidanylidene-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl]benzamide

Formula

C24 H27 F2 N3 O3

Formal charge

0

Molecular weight

443.486 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N3(CCC1(OC(=O)NCC1c2cc(ccc2)F)CC3)CC(C)NC(=O)c4ccc(cc4)F
SMILES CACTVS 3.385 C[CH](CN1CCC2(CC1)OC(=O)NC[CH]2c3cccc(F)c3)NC(=O)c4ccc(F)cc4
SMILES OpenEye OEToolkits 2.0.7 CC(CN1CCC2(CC1)C(CNC(=O)O2)c3cccc(c3)F)NC(=O)c4ccc(cc4)F
Canonical SMILES CACTVS 3.385 C[C@@H](CN1CCC2(CC1)OC(=O)NC[C@H]2c3cccc(F)c3)NC(=O)c4ccc(F)cc4
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](CN1CCC2(CC1)[C@@H](CNC(=O)O2)c3cccc(c3)F)NC(=O)c4ccc(cc4)F

IUPAC InChI

InChI=1S/C24H27F2N3O3/c1-16(28-22(30)17-5-7-19(25)8-6-17)15-29-11-9-24(10-12-29)21(14-27-23(31)32-24)18-3-2-4-20(26)13-18/h2-8,13,16,21H,9-12,14-15H2,1H3,(H,27,31)(H,28,30)/t16-,21-/m0/s1

IUPAC InChI key

QLCFHHJOCOKGIV-KKSFZXQISA-N
MKG

wwPDB Information

Atom count

59 (32 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