Chemical Components in the PDB

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817 : Summary

Code

817

One-letter code

X

Molecule name

1-{[N-(1-IMINO-GUANIDINO-METHYL)]SULFANYLMETHYL}-3-TRIFLUOROMETHYL-BENZENE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(trifluoromethyl)benzyl N-carbamimidoylimidothiocarbamate
OpenEye OEToolkits 1.5.0 N-carbamimidoyl-1-[[3-(trifluoromethyl)phenyl]methylsulfanyl]methanimidamide

Formula

C10 H11 F3 N4 S

Formal charge

0

Molecular weight

276.281 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)c1cccc(c1)CSC(=[N@H])NC(=[N@H])N
SMILES CACTVS 3.341 NC(=N)NC(=N)SCc1cccc(c1)C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(N)NC(=N[H])SCc1cccc(c1)C(F)(F)F
Canonical SMILES CACTVS 3.341 NC(=N)NC(=N)SCc1cccc(c1)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(\N)/N/C(=N/[H])/SCc1cccc(c1)C(F)(F)F

IUPAC InChI

InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)

IUPAC InChI key

DWJNPCRXBNWCJC-UHFFFAOYSA-N
817

wwPDB Information

Atom count

29 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-08-29

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned