SEQ2FUN

BioLiP

PDB CCD ID: LHP
Number of entries in BioLiP: 1
Chemical formula: C27 H44 O4
InChI: InChI=1S/C27H44O4/c1-5-25(30)31-19-12-14-26(3)18(16-19)7-8-20-22-10-9-21(17(2)6-11-24(28)29)27(22,4)15-13-23(20)26/h17-23H,5-16H2,1-4H3,(H,28,29)/t17-,18-,19-,20+,21-,22+,23+,26+,27-/m1/s1
InChIKey: RDIKLWFVJHJCMN-RMXYKXGFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)CCC(=O)O)C)C
OpenEye OEToolkits 1.7.6CCC(=O)O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)O)C)C
ACDLabs 12.01O=C(O)CCC(C4C3(C(C2C(C1(CCC(OC(=O)CC)CC1CC2)C)CC3)CC4)C)C
CACTVS 3.370CCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(O)=O)[C@@]4(C)CC[C@H]23)C1
CACTVS 3.370CCC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CC[CH]([CH](C)CCC(O)=O)[C]4(C)CC[CH]23)C1
Name:(3beta,5beta,9beta)-3-(propanoyloxy)cholan-24-oic acid;
Lithocholic acid propionate
ZINC: ZINC000095921179
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).