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BioLiP

PDB CCD ID: 1KI
Number of entries in BioLiP: 71
Chemical formula: C21 H22 Br F N2 O2 S
InChI: InChI=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+
InChIKey: DNIUWFPIILLQAU-GQCTYLIASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(CCOCCF)c1cc2sc(C=Cc3ccc(O)c(Br)c3)nc2cc1C
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1N(C)CCOCCF)sc(n2)/C=C/c3ccc(c(c3)Br)O
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1N(C)CCOCCF)sc(n2)C=Cc3ccc(c(c3)Br)O
CACTVS 3.385CN(CCOCCF)c1cc2sc(\C=C\c3ccc(O)c(Br)c3)nc2cc1C
Name:2-bromanyl-4-[(~{E})-2-[6-[2-(2-fluoranylethoxy)ethyl-methyl-amino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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