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SummaryGeometryRelated PDB entries

1KI

Summary
Name:2-bromanyl-4-[(~{E})-2-[6-[2-(2-fluoranylethoxy)ethyl-methyl-amino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol
Formula:C21 H22 Br F N2 O2 S
Formal charge:0
Formula weight:465.379 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-bromanyl-4-[(~{E})-2-[6-[2-(2-fluoranylethoxy)ethyl-methyl-amino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H22BrFN2O2S/c1-14-11-17-20(13-18(14)25(2)8-10-27-9-7-23)28-21(24-17)6-4-15-3-5-19(26)16(22)12-15/h3-6,11-13,26H,7-10H2,1-2H3/b6-4+
InChIKeyInChI1.03DNIUWFPIILLQAU-GQCTYLIASA-N
SMILES_CANONICALCACTVS3.385CN(CCOCCF)c1cc2sc(\C=C\c3ccc(O)c(Br)c3)nc2cc1C
SMILESCACTVS3.385CN(CCOCCF)c1cc2sc(C=Cc3ccc(O)c(Br)c3)nc2cc1C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc2c(cc1N(C)CCOCCF)sc(n2)/C=C/c3ccc(c(c3)Br)O
SMILESOpenEye OEToolkits2.0.7Cc1cc2c(cc1N(C)CCOCCF)sc(n2)C=Cc3ccc(c(c3)Br)O

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PDB entries from 2024-07-17

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