Chemical Components in the PDB

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MLJ : Summary

Code

MLJ

One-letter code

X

Molecule name

~{N}-[3-oxidanylidene-3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethyloxy)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 ~{N}-[3-oxidanylidene-3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethyloxy)benzamide

Formula

C21 H21 F3 N2 O3

Formal charge

0

Molecular weight

406.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)Oc1ccc(cc1)C(=O)NCCC(=O)N[CH]2CCCc3ccccc23
SMILES OpenEye OEToolkits 2.0.5 c1ccc2c(c1)CCCC2NC(=O)CCNC(=O)c3ccc(cc3)OC(F)(F)F
Canonical SMILES CACTVS 3.385 FC(F)(F)Oc1ccc(cc1)C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc23
Canonical SMILES OpenEye OEToolkits 2.0.5 c1ccc2c(c1)CCC[C@H]2NC(=O)CCNC(=O)c3ccc(cc3)OC(F)(F)F

IUPAC InChI

InChI=1S/C21H21F3N2O3/c22-21(23,24)29-16-10-8-15(9-11-16)20(28)25-13-12-19(27)26-18-7-3-5-14-4-1-2-6-17(14)18/h1-2,4,6,8-11,18H,3,5,7,12-13H2,(H,25,28)(H,26,27)/t18-/m1/s1

IUPAC InChI key

SGNRHEDBLPGDDC-GOSISDBHSA-N
MLJ

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-01

Last modified at

2016-10-07

Status

Released

Obsoleted

Not Assigned