SEQ2FUN

BioLiP

PDB CCD ID: 7X0
Number of entries in BioLiP: 6
Chemical formula: C26 H36 O9
InChI: InChI=1S/C26H36O9/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17(19(30)31)24(12,5)20(32)26(7,34)21(33)35-8/h11,13,16-18,29,34H,9-10H2,1-8H3,(H,30,31)/t13-,16+,17-,18+,23-,24+,25-,26-/m0/s1
InChIKey: LIOASRYHIAHNQJ-MVORVNTJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)[C@@](C)(O)C(=O)[C@@]1(C)[C@H](C(O)=O)[C@@]2(C)[C@H](O)C(=O)[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2C=C1C
CACTVS 3.385COC(=O)[C](C)(O)C(=O)[C]1(C)[CH](C(O)=O)[C]2(C)[CH](O)C(=O)[CH]3C(C)(C)C(=O)CC[C]3(C)[CH]2C=C1C
OpenEye OEToolkits 2.0.6CC1=CC2C3(CCC(=O)C(C3C(=O)C(C2(C(C1(C)C(=O)C(C)(C(=O)OC)O)C(=O)O)C)O)(C)C)C
OpenEye OEToolkits 2.0.6CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3C(=O)[C@H]([C@@]2([C@H]([C@]1(C)C(=O)[C@@](C)(C(=O)OC)O)C(=O)O)C)O)(C)C)C
Name:
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).