SEQ2FUN

BioLiP

PDB CCD ID: A1MAU
Number of entries in BioLiP: 1
Chemical formula: C22 H28 B10 F6 O4
InChI: InChI=1S/C22H28B10F6O4/c1-12-11-15(8-9-16(12)42-10-2-3-17(39)40)22-23-21(14-6-4-13(5-7-14)18(41,19(33,34)35)20(36,37)38)24(22,23)26(21)28(22,24)30(22)27(22,23)25(21,23)29(21,26)31(25,27,30)32(26,28,29)30/h4-9,11,23-32,41H,2-3,10H2,1H3,(H,39,40)
InChIKey: ZOHWYNYTYWWWEN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(ccc1OCCCC(O)=O)[C]2345[BH]678[BH]9%10%11[BH]6%12%13[BH]9%14%15[BH]%10%16%17[BH]27%11[BH]3%16%18[BH]4%19%20[BH]%12%14([BH]58%13%19)[C]%15%17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7[BH]1234[BH]567[BH]189[BH]212[BH]33%10[BH]454[BH]656[BH]787C911([BH]232[BH]715C4%1062c1ccc(c(c1)C)OCCCC(=O)O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
Name:4-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}-2-methylphenoxy]butyric acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).