Chemical Components in the PDB

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9MZ : Summary

Code

9MZ

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{(5S)-2-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide
OpenEye OEToolkits 1.7.6 2-[(5S)-2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-oxidanylidene-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=C1N=C(SC1CC(=O)Nc2cc(ccc2)C(F)(F)F)N/N=C/c3ccccc3O
SMILES CACTVS 3.370 Oc1ccccc1C=NNC2=NC(=O)[CH](CC(=O)Nc3cccc(c3)C(F)(F)F)S2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C=NNC2=NC(=O)C(S2)CC(=O)Nc3cccc(c3)C(F)(F)F)O
Canonical SMILES CACTVS 3.370 Oc1ccccc1/C=N/NC2=NC(=O)[C@H](CC(=O)Nc3cccc(c3)C(F)(F)F)S2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)/C=N/NC2=NC(=O)[C@@H](S2)CC(=O)Nc3cccc(c3)C(F)(F)F)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
9MZ

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

2012-11-06

Last modified at

2012-11-09

Status

Released

Obsoleted

Not Assigned