SEQ2FUN

BioLiP

PDB CCD ID: 3KL
Number of entries in BioLiP: 1
Chemical formula: C24 H38 O3
InChI: InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1
InChIKey: KIQFUORWRVZTHT-OPTMKGCMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3CC[C]12C
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(CCC(=O)C4)C)C
ACDLabs 12.01O=C(O)CCC(C1CCC2C1(C)CCC4C2CCC3CC(=O)CCC34C)C
CACTVS 3.370C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 1.7.6CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C
Name:(5beta,9beta)-3-oxocholan-24-oic acid;
3-keto-lithocholic acid
ChEMBL: CHEMBL410893
ZINC: ZINC000006036225
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).