SEQ2FUN

BioLiP

PDB CCD ID: BGV
Number of entries in BioLiP: 2
Chemical formula: C17 H20 O5
InChI: InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1
InChIKey: DCNRYQODUSSOKC-MMLVVLEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2
CACTVS 3.370C[CH]1C[CH]2OC(=O)C(=C)[CH]2[CH](OC(C)=O)[C]3(C)[CH]1C=CC3=O
ACDLabs 12.01O=C1C=CC2C(CC3OC(=O)\C(=C)C3C(OC(=O)C)C12C)C
OpenEye OEToolkits 1.7.0CC1CC2C(C(C3(C1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2
CACTVS 3.370C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)[C@@]3(C)[C@H]1C=CC3=O
Name:(3aR,4S,4aR,7aR,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetate;
bigelovin
ChEMBL: CHEMBL486997
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).