Chemical Components in the PDB

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59V : Summary

Code

59V

One-letter code

X

Molecule name

6-(2,2,2-trifluoroethyl)-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}thieno[2,3-d]pyrimidine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(2,2,2-trifluoroethyl)-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}thieno[2,3-d]pyrimidine
OpenEye OEToolkits 1.9.2 4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidine

Formula

C15 H12 F6 N6 S2

Formal charge

0

Molecular weight

454.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C(F)(F)F
SMILES CACTVS 3.385 FC(F)(F)Cc1sc2ncnc(N3CCN(CC3)c4sc(nn4)C(F)(F)F)c2c1
SMILES OpenEye OEToolkits 1.9.2 c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)C(F)(F)F)CC(F)(F)F
Canonical SMILES CACTVS 3.385 FC(F)(F)Cc1sc2ncnc(N3CCN(CC3)c4sc(nn4)C(F)(F)F)c2c1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)C(F)(F)F)CC(F)(F)F

IUPAC InChI

InChI=1S/C15H12F6N6S2/c16-14(17,18)6-8-5-9-10(22-7-23-11(9)28-8)26-1-3-27(4-2-26)13-25-24-12(29-13)15(19,20)21/h5,7H,1-4,6H2

IUPAC InChI key

MNFNLHWFXSXVRM-UHFFFAOYSA-N
59V

wwPDB Information

Atom count

41 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-27

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned