SEQ2FUN

BioLiP

PDB CCD ID: KO0
Number of entries in BioLiP: 2
Chemical formula: C22 H35 N O2
InChI: InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18+,19-,20-,21+/m0/s1
InChIKey: FMPNFDSPHNUFOS-YOASDKSVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CCC[CH](C=C[CH]2[CH]3CCCC[CH]3C[CH]4[CH]2[CH](C)OC4=O)N1C
CACTVS 3.385C[C@H]1CCC[C@H](/C=C/[C@H]2[C@@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@H](C)OC4=O)N1C
OpenEye OEToolkits 2.0.7CC1CCCC(N1C)C=CC2C3CCCCC3CC4C2C(OC4=O)C
OpenEye OEToolkits 2.0.7C[C@H]1CCC[C@@H](N1C)/C=C/[C@H]2[C@@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@@H](OC4=O)C
Name:Himbacine;
(3S,3aR,4S,4R,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
ChEMBL: CHEMBL57485
ZINC: ZINC000013443766
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).