SEQ2FUN

BioLiP

PDB CCD ID: A1AD5
Number of entries in BioLiP: 1
Chemical formula: C22 H35 N O3
InChI: InChI=1S/C22H35NO3/c1-13-7-6-9-18(23-13)17-11-14-16-8-4-5-10-22(16)12-15(20(24)25-3)19(14)21(17,2)26-22/h13-19,23H,4-12H2,1-3H3/t13-,14-,15-,16-,17-,18-,19-,21-,22-/m0/s1
InChIKey: CUSYMANURFYOFW-HDQLHDICSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1CCC[C@H](N1)[C@@H]2C[C@H]3[C@@H]4CCCC[C@]45C[C@@H]([C@H]3[C@]2(O5)C)C(=O)OC
CACTVS 3.385COC(=O)[C@H]1C[C@@]23CCCC[C@H]2[C@@H]4C[C@@H]([C@@H]5CCC[C@H](C)N5)[C@](C)(O3)[C@H]14
ACDLabs 12.01O=C(OC)C1CC23CCCCC3C3CC(C4CCCC(C)N4)C(C)(O2)C13
OpenEye OEToolkits 2.0.7CC1CCCC(N1)C2CC3C4CCCCC45CC(C3C2(O5)C)C(=O)OC
CACTVS 3.385COC(=O)[CH]1C[C]23CCCC[CH]2[CH]4C[CH]([CH]5CCC[CH](C)N5)[C](C)(O3)[CH]14
Name:methyl (2S,3R,3aS,4S,5aS,9aS,9bS)-3-methyl-2-[(2S,6S)-6-methylpiperidin-2-yl]dodecahydro-3,5a-epoxycyclopenta[a]naphthalene-4-carboxylate
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).