Chemical Components in the PDB

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0RT : Summary

Code

0RT

One-letter code

X

Molecule name

4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
OpenEye OEToolkits 1.7.6 4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidine

Formula

C17 H20 F3 N5 S2

Formal charge

0

Molecular weight

415.499 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)Cc1sc2ncnc(c2c1)N4CCN(C3=NCC(S3)(C)C)CC4
SMILES CACTVS 3.370 CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
SMILES OpenEye OEToolkits 1.7.6 CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)(F)F)C
Canonical SMILES CACTVS 3.370 CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)(F)F)C

IUPAC InChI

InChI=1S/C17H20F3N5S2/c1-16(2)9-21-15(27-16)25-5-3-24(4-6-25)13-12-7-11(8-17(18,19)20)26-14(12)23-10-22-13/h7,10H,3-6,8-9H2,1-2H3

IUPAC InChI key

SFDROHXKTATJBI-UHFFFAOYSA-N
0RT

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-14

Last modified at

2012-10-05

Status

Released

Obsoleted

Not Assigned