SEQ2FUN

BioLiP

PDB CCD ID: M4Y
Number of entries in BioLiP: 2
Chemical formula: C15 H20 O3
InChI: InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1
InChIKey: KTEXNACQROZXEV-PVLRGYAZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C
OpenEye OEToolkits 2.0.7C/C/1=C\CC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C
ACDLabs 12.01C1(=C)\C(=O)OC2C3C(C)(CCC=C(C)CCC12)O3
CACTVS 3.385CC1=CCC[C]2(C)O[CH]2[CH]3OC(=O)C(=C)[CH]3CC1
CACTVS 3.385C\C1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1
Name:parthenolide;
(1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1 aH)-one
ChEMBL: CHEMBL388727
ZINC: ZINC000004492886
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).