SEQ2FUN

BioLiP

PDB CCD ID: A1MAV
Number of entries in BioLiP: 1
Chemical formula: C22 H28 B10 F6 O5
InChI: InChI=1S/C22H28B10F6O5/c33-19(34,35)18(42,20(36,37)38)12-1-3-13(4-2-12)21-23-22(14-5-8-16(9-6-14)43-11-15(39)7-10-17(40)41)24(21,23)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/h1-6,8-9,15,23-32,39,42H,7,10-11H2,(H,40,41)/t15-/m1/s1
InChIKey: XYIZGQRUOUNGBF-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[CH](CCC(O)=O)COc1ccc(cc1)[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]58%12[BH]%13%14%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(cc1)OC[C@@H](CCC(=O)O)O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
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(cc1)OCC(CCC(=O)O)O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
CACTVS 3.385O[C@H](CCC(O)=O)COc1ccc(cc1)[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]58%12[BH]%13%14%19[C]%15%17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F
Name:(S)-5-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}phenoxy]-4-hydroxypentanoic 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).