Chemical Components in the PDB

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0MZ : Summary

Code

0MZ

One-letter code

X

Molecule name

2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide
OpenEye OEToolkits 1.7.6 2-[(2Z,5S)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxidanyl-5H-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]ethanamide

Formula

C19 H15 F3 N4 O3 S

Formal charge

0

Molecular weight

436.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cc(ccc1)C(F)(F)F)CC2SC(/N=C2O)=N\N=C\c3ccccc3O
SMILES CACTVS 3.370 OC1=NC(S[CH]1CC(=O)Nc2cccc(c2)C(F)(F)F)=NN=Cc3ccccc3O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C=NN=C2N=C(C(S2)CC(=O)Nc3cccc(c3)C(F)(F)F)O)O
Canonical SMILES CACTVS 3.370 OC1=N\C(S[C@H]1CC(=O)Nc2cccc(c2)C(F)(F)F)=N\N=C\c3ccccc3O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)/C=N/N=C\2/N=C([C@@H](S2)CC(=O)Nc3cccc(c3)C(F)(F)F)O)O

IUPAC InChI

InChI=1S/C19H15F3N4O3S/c20-19(21,22)12-5-3-6-13(8-12)24-16(28)9-15-17(29)25-18(30-15)26-23-10-11-4-1-2-7-14(11)27/h1-8,10,15,27H,9H2,(H,24,28)(H,25,26,29)/b23-10+/t15-/m0/s1

IUPAC InChI key

OBVIGUGYWMTZGZ-MQEPLNOPSA-N
0MZ

wwPDB Information

Atom count

45 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-09

Last modified at

2012-11-09

Status

Released

Obsoleted

Not Assigned