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BioLiP

PDB CCD ID: 10S
Number of entries in BioLiP: 1
Chemical formula: C17 H42 B10 O4
InChI: InChI=1S/C17H42B10O4/c1-3-15(30,4-2)8-5-6-9-16-18-19(16)21(16)22(16)20(16,18)24(18)17(10-12-31-13-14(29)7-11-28)23(18,19,24)25(17,19,21)27(17,21,22)26(17,20,22)24/h14,18-30H,3-13H2,1-2H3/t14-/m0/s1
InChIKey: CZLKNINFVMBXBM-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCC(O)(CC)CCCC[C]1234[BH]567[BH]189[BH]2%10%11[BH]3%12%13[BH]45%14[BH]6%15%16[BH]78%17[BH]9%10%18[BH]%11%12%19[BH]%13%14%15[C]%16%17%18%19CCOC[C@@H](O)CCO
OpenEye OEToolkits 1.7.6[BH]1234[BH]567[BH]189[BH]212[BH]33%10C454([BH]656[BH]433[BH]%1011[BH]353[BH]768C9213CCOCC(CCO)O)CCCCC(CC)(CC)O
CACTVS 3.370CCC(O)(CC)CCCC[C]1234[BH]567[BH]189[BH]2%10%11[BH]3%12%13[BH]45%14[BH]6%15%16[BH]78%17[BH]9%10%18[BH]%11%12%19[BH]%13%14%15[C]%16%17%18%19CCOC[CH](O)CCO
OpenEye OEToolkits 1.7.6[BH]1234[BH]567[BH]189[BH]212[BH]33%10C454([BH]656[BH]433[BH]%1011[BH]353[BH]768C9213CCOC[C@H](CCO)O)CCCCC(CC)(CC)O
Name:1-(2-[(S)-2,4-Dihydroxybutoxy]ethyl)-12-(5-ethyl-5-hydroxyheptyl)-1,12-dicarba-closo-dodecaborane
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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