Chemical Components in the PDB

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XBH : Summary

Code

XBH

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C19 H16 F3 N3 S

Formal charge

0

Molecular weight

375.411 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(cc3)C4CC4)ccn1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2ncc(s2)CNc3ccnc(c3)C(F)(F)F)C4CC4
Canonical SMILES CACTVS 3.385 FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(cc3)C4CC4)ccn1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2ncc(s2)CNc3ccnc(c3)C(F)(F)F)C4CC4

IUPAC InChI

InChI=1S/C19H16F3N3S/c20-19(21,22)17-9-15(7-8-23-17)24-10-16-11-25-18(26-16)14-5-3-13(4-6-14)12-1-2-12/h3-9,11-12H,1-2,10H2,(H,23,24)

IUPAC InChI key

MNFFCZFIFAZOEV-UHFFFAOYSA-N
XBH

wwPDB Information

Atom count

42 (26 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

2022-11-25

Status

Released

Obsoleted

Not Assigned