SEQ2FUN

BioLiP

PDB CCD ID: KEM
Number of entries in BioLiP: 1
Chemical formula: C19 H25 O6
InChI: InChI=1S/C19H26O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,11-13,17,23H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/b6-3+/t11-,12-,13-,17+,19+/m1/s1
InChIKey: PAPYZGVUTPWUFW-WDRCEGBMSA-M
SMILES:
SoftwareSMILES
CACTVS 3.352C[C@H](\C=C\C(=O)C([O-])=O)C(=O)CC[C@@H]1[C@H]2CC[C@H](O)[C@@]2(C)CCC1=O
OpenEye OEToolkits 1.6.1C[C@H](\C=C\C(=O)C(=O)[O-])C(=O)CC[C@@H]1[C@H]2CC[C@@H]([C@]2(CCC1=O)C)O
CACTVS 3.352C[CH](C=CC(=O)C([O-])=O)C(=O)CC[CH]1[CH]2CC[CH](O)[C]2(C)CCC1=O
OpenEye OEToolkits 1.6.1CC(C=CC(=O)C(=O)[O-])C(=O)CCC1C2CCC(C2(CCC1=O)C)O
ACDLabs 10.04[O-]C(=O)C(=O)\C=C\C(C(=O)CCC1C(=O)CCC2(C1CCC2O)C)C
Name:(3E,5R)-8-[(1S,3AR,4R,7AS)-1-HYDROXY-7A-METHYL-5-OXOOCTAHYDRO-1H-INDEN-4-YL]-5-METHYL-2,6-DIOXOOCT-3-ENOATE
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).