Chemical Components in the PDB

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9ZL : Summary

Code

9ZL

One-letter code

X

Molecule name

~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine

Formula

C19 H17 Cl F3 N3 O S

Formal charge

0

Molecular weight

427.871 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)Oc1ccc(cc1Cl)c2sc(CNc3ccnc(c3)C(F)(F)F)cn2
SMILES OpenEye OEToolkits 2.0.7 CC(C)Oc1ccc(cc1Cl)c2ncc(s2)CNc3ccnc(c3)C(F)(F)F
Canonical SMILES CACTVS 3.385 CC(C)Oc1ccc(cc1Cl)c2sc(CNc3ccnc(c3)C(F)(F)F)cn2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)Oc1ccc(cc1Cl)c2ncc(s2)CNc3ccnc(c3)C(F)(F)F

IUPAC InChI

InChI=1S/C19H17ClF3N3OS/c1-11(2)27-16-4-3-12(7-15(16)20)18-26-10-14(28-18)9-25-13-5-6-24-17(8-13)19(21,22)23/h3-8,10-11H,9H2,1-2H3,(H,24,25)

IUPAC InChI key

GQVXDNRONWTUJQ-UHFFFAOYSA-N
9ZL

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-22

Last modified at

2022-11-18

Status

Released

Obsoleted

Not Assigned