SEQ2FUN

BioLiP

PDB CCD ID: BX0
Number of entries in BioLiP: 0
Chemical formula: C15 H20 O3
InChI: InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8,10,12-13,16H,2,4-5,7H2,1,3H3/t8-,10+,12+,13+,15+/m0/s1
InChIKey: FRNIMDDQCZHAFA-SCFTVSGOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1CC[C@H]([C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C)O
CACTVS 3.385C[C@H]1CC[C@@H](O)[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C=C12
OpenEye OEToolkits 2.0.7CC1CCC(C2(C1=CC3C(C2)OC(=O)C3=C)C)O
CACTVS 3.385C[CH]1CC[CH](O)[C]2(C)C[CH]3OC(=O)C(=C)[CH]3C=C12
Name:(3aR,5S,8R,8aR,9aR)-5,8a-dimethyl-3-methylidene-8-oxidanyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one;
1beta-Hydroxyalantolactone
ChEMBL: CHEMBL4082171
ZINC: ZINC000095911954
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).