SEQ2FUN

BioLiP

PDB CCD ID: A1L0P
Number of entries in BioLiP: 3
Chemical formula: C23 H25 N O4
InChI: InChI=1S/C23H25NO4/c1-4-5-16-15-6-7-19(25-2)23(26-3)18(15)12-24-9-8-14-10-20-21(28-13-27-20)11-17(14)22(16)24/h4,6-7,10-11,16,22H,1,5,8-9,12-13H2,2-3H3/t16-,22+/m1/s1
InChIKey: GDEMFXCLPBLWJW-ZHRRBRCNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc2c(c1OC)CN3CCc4cc5c(cc4C3C2CC=C)OCO5
CACTVS 3.385COc1ccc2[CH](CC=C)[CH]3N(CCc4cc5OCOc5cc34)Cc2c1OC
CACTVS 3.385COc1ccc2[C@@H](CC=C)[C@@H]3N(CCc4cc5OCOc5cc34)Cc2c1OC
OpenEye OEToolkits 2.0.7COc1ccc2c(c1OC)CN3CCc4cc5c(cc4[C@@H]3[C@@H]2CC=C)OCO5
Name:PSFL1191
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).