SEQ2FUN

BioLiP

PDB CCD ID: A1L55
Number of entries in BioLiP: 28
Chemical formula: C26 H34 O6
InChI: InChI=1S/C26H34O6/c1-16(2)26-14-20(30-22(29)15-27)25(4,32-26)19-12-10-17(3)23(19)24(26)31-21(28)13-11-18-8-6-5-7-9-18/h5-9,11,13,16-17,19-20,23-24,27H,10,12,14-15H2,1-4H3/b13-11+/t17-,19-,20-,23-,24+,25+,26-/m1/s1
InChIKey: GACOFEKSDCOVMV-RRYXBOBMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[C]12C[CH](OC(=O)CO)[C](C)(O1)[CH]3CC[CH](C)[CH]3[CH]2OC(=O)C=Cc4ccccc4
CACTVS 3.385CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]3CC[C@@H](C)[C@H]3[C@@H]2OC(=O)\C=C\c4ccccc4
OpenEye OEToolkits 2.0.7CC1CCC2C1C(C3(CC(C2(O3)C)OC(=O)CO)C(C)C)OC(=O)C=Cc4ccccc4
OpenEye OEToolkits 2.0.7C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]([C@@]3(C[C@H]([C@]2(O3)C)OC(=O)CO)C(C)C)OC(=O)/C=C/c4ccccc4
Name:(-)-englerin A
ChEMBL: CHEMBL2024567
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).