SEQ2FUN

BioLiP

PDB CCD ID: LOA
Number of entries in BioLiP: 1
Chemical formula: C26 H42 O4
InChI: InChI=1S/C26H42O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h16,18-23H,5-15H2,1-4H3,(H,28,29)/t16-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
InChIKey: FCQRLHQHKFKTQE-HCTDMSSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)C
CACTVS 3.370C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O
OpenEye OEToolkits 1.7.6CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C
CACTVS 3.370C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(C)=O
ACDLabs 12.01O=C(O)CCC(C4C3(C(C2C(C1(CCC(OC(=O)C)CC1CC2)C)CC3)CC4)C)C
Name:(3beta,5beta,9beta)-3-(acetyloxy)cholan-24-oic acid;
Lithocholic acid acetate
ChEMBL: CHEMBL272041
ZINC: ZINC000028536877
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).