SEQ2FUN

BioLiP

PDB CCD ID: AE2
Number of entries in BioLiP: 1
Chemical formula: C19 H30 O2
InChI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1
InChIKey: QGXBDMJGAMFCBF-BNSUEQOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O
OpenEye OEToolkits 1.5.0CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
ACDLabs 10.04O=C3CCC4C2C(C1(CCC(O)CC1CC2)C)CCC34C
CACTVS 3.341C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O
Name:AETIOCHOLANOLONE
ChEMBL: CHEMBL85799
DrugBank: DB02854
ZINC: ZINC000003875364
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).