Chemical Components in the PDB

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DKJ : Summary

Code

DKJ

One-letter code

X

Molecule name

N-{(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl}acetamide
OpenEye OEToolkits 2.0.6 ~{N}-[(1~{S},2~{S})-3-[3,5-bis(fluoranyl)phenyl]-1-[(3~{R},5~{S},6~{R})-6-(2,2-dimethylpropoxy)-5-methyl-morpholin-3-yl]-1-oxidanyl-propan-2-yl]ethanamide

Formula

C21 H32 F2 N2 O4

Formal charge

0

Molecular weight

414.487 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C)NC(Cc1cc(cc(c1)F)F)C(C2NC(C)C(OC2)OCC(C)(C)C)O
SMILES CACTVS 3.385 C[CH]1N[CH](CO[CH]1OCC(C)(C)C)[CH](O)[CH](Cc2cc(F)cc(F)c2)NC(C)=O
SMILES OpenEye OEToolkits 2.0.6 CC1C(OCC(N1)C(C(Cc2cc(cc(c2)F)F)NC(=O)C)O)OCC(C)(C)C
Canonical SMILES CACTVS 3.385 C[C@@H]1N[C@H](CO[C@H]1OCC(C)(C)C)[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H]1[C@@H](OC[C@@H](N1)[C@H]([C@H](Cc2cc(cc(c2)F)F)NC(=O)C)O)OCC(C)(C)C

IUPAC InChI

InChI=1S/C21H32F2N2O4/c1-12-20(29-11-21(3,4)5)28-10-18(24-12)19(27)17(25-13(2)26)8-14-6-15(22)9-16(23)7-14/h6-7,9,12,17-20,24,27H,8,10-11H2,1-5H3,(H,25,26)/t12-,17-,18+,19-,20-/m0/s1

IUPAC InChI key

MTSIVXGKWLWPKB-VVEMMYRFSA-N
DKJ

wwPDB Information

Atom count

61 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-30

Last modified at

2017-11-10

Status

Released

Obsoleted

Not Assigned