Chemical Components in the PDB

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59Q : Summary

Code

59Q

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C15 H13 F5 N6 S2

Formal charge

0

Molecular weight

436.426 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C(F)F
SMILES CACTVS 3.385 FC(F)c1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
SMILES OpenEye OEToolkits 1.9.2 c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)C(F)F)CC(F)(F)F
Canonical SMILES CACTVS 3.385 FC(F)c1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
Canonical SMILES OpenEye OEToolkits 1.9.2 c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)C(F)F)CC(F)(F)F

IUPAC InChI

InChI=1S/C15H13F5N6S2/c16-10(17)13-23-24-14(28-13)26-3-1-25(2-4-26)11-9-5-8(6-15(18,19)20)27-12(9)22-7-21-11/h5,7,10H,1-4,6H2

IUPAC InChI key

BWDQNSFITDYIRC-UHFFFAOYSA-N
59Q

wwPDB Information

Atom count

41 (28 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