SEQ2FUN

BioLiP

PDB CCD ID: A1EI5
Number of entries in BioLiP: 8
Chemical formula: C16 H28 O
InChI: InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13+,15-,16+/m0/s1
InChIKey: YPZUZOLGGMJZJO-LQKXBSAESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)CCC[C]2(C)[CH]1CC[C]3(C)OCC[CH]23
CACTVS 3.385CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]3(C)OCC[C@H]23
OpenEye OEToolkits 2.0.7C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CCO3)C)(C)C
OpenEye OEToolkits 2.0.7CC1(CCCC2(C1CCC3(C2CCO3)C)C)C
Name:(3~{a}~{R},5~{a}~{S},9~{a}~{S},9~{b}~{R})-3~{a},6,6,9~{a}-tetramethyl-2,4,5,5~{a},7,8,9,9~{b}-octahydro-1~{H}-benzo[e][1]benzofuran;
(-)-ambroxide
ChEMBL: CHEMBL496447
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).