SEQ2FUN

BioLiP

PDB CCD ID: ION
Number of entries in BioLiP: 0
Chemical formula: C15 H24
InChI: InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1
InChIKey: YONHOSLUBQJXPR-KCQAQPDRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH]1CCCC2=CC[CH](C[C]12C)C(C)=C
OpenEye OEToolkits 1.5.0C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(=C)C
CACTVS 3.341C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(C)=C
OpenEye OEToolkits 1.5.0CC1CCCC2=CCC(CC12C)C(=C)C
ACDLabs 10.04C2=C1CCCC(C)C1(CC(\C(=C)C)C2)C
Name:ARISTOLOCHENE;
6-ISOPROPENYL-4,4A-DIMETHYL-1,2,3,4,4A,5,6,7-OCTAHYDRO-NAPHTHALENE
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).