Chemical Components in the PDB

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LTS : Summary

Code

LTS

One-letter code

X

Molecule name

2-cyano-1-pyridin-4-yl-3-(4-{[3-(trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-cyano-1-pyridin-4-yl-3-(4-{[3-(trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine
OpenEye OEToolkits 1.7.6 2-cyano-1-pyridin-4-yl-3-[[4-[3-(trifluoromethyloxy)phenyl]sulfonylphenyl]methyl]guanidine

Formula

C21 H16 F3 N5 O3 S

Formal charge

0

Molecular weight

475.444 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)Oc1cc(ccc1)S(=O)(=O)c2ccc(cc2)CN/C(=N\C#N)Nc3ccncc3
SMILES CACTVS 3.385 FC(F)(F)Oc1cccc(c1)[S](=O)(=O)c2ccc(CNC(Nc3ccncc3)=NC#N)cc2
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNC(=NC#N)Nc3ccncc3)OC(F)(F)F
Canonical SMILES CACTVS 3.385 FC(F)(F)Oc1cccc(c1)[S](=O)(=O)c2ccc(CNC(Nc3ccncc3)=NC#N)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CN/C(=N\C#N)/Nc3ccncc3)OC(F)(F)F

IUPAC InChI

InChI=1S/C21H16F3N5O3S/c22-21(23,24)32-17-2-1-3-19(12-17)33(30,31)18-6-4-15(5-7-18)13-27-20(28-14-25)29-16-8-10-26-11-9-16/h1-12H,13H2,(H2,26,27,28,29)

IUPAC InChI key

OSHZYJJYBZWSLR-UHFFFAOYSA-N
LTS

wwPDB Information

Atom count

49 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-15

Last modified at

2013-12-20

Status

Released

Obsoleted

Not Assigned