SEQ2FUN

BioLiP

PDB CCD ID: EQI
Number of entries in BioLiP: 1
Chemical formula: C18 H20 O2
InChI: InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1
InChIKey: WKRLQDKEXYKHJB-HFTRVMKXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4ccc(cc4CC=C3[C@@H]1CCC2=O)O
ACDLabs 10.04O=C3CCC4C2=CCc1c(ccc(O)c1)C2CCC34C
CACTVS 3.341C[C@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@H]1CCC2=O
OpenEye OEToolkits 1.5.0CC12CCC3c4ccc(cc4CC=C3C1CCC2=O)O
CACTVS 3.341C[C]12CC[CH]3C(=CCc4cc(O)ccc34)[CH]1CCC2=O
Name:EQUILIN
ChEMBL: CHEMBL323533
DrugBank: DB02187
ZINC: ZINC000100031739
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).