Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

5A1

Summary
Name:4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(pentafluoroethyl)thieno[2,3-d]pyrimidine
Synonyms:MI-273
Formula:C17 H18 F5 N5 S2
Formal charge:0
Formula weight:451.48 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(pentafluoroethyl)thieno[2,3-d]pyrimidine
OpenEye OEToolkits1.9.24-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-[1,1,2,2,2-pentakis(fluoranyl)ethyl]thieno[2,3-d]pyrimidine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c14c(c(ncn1)N2CCN(CC2)C=3SC(C)(C)CN=3)cc(C(C(F)(F)F)(F)F)s4
InChIInChI1.03InChI=1S/C17H18F5N5S2/c1-15(2)8-23-14(29-15)27-5-3-26(4-6-27)12-10-7-11(16(18,19)17(20,21)22)28-13(10)25-9-24-12/h7,9H,3-6,8H2,1-2H3
InChIKeyInChI1.03GFFCPACLFKCZTI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(cc34)C(F)(F)C(F)(F)F
SMILESCACTVS3.385CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(cc34)C(F)(F)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.9.2CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)C(C(F)(F)F)(F)F)C
SMILESOpenEye OEToolkits1.9.2CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)C(C(F)(F)F)(F)F)C

226262

PDB entries from 2024-10-16

PDB statisticsPDBj update infoContact PDBjnumon