SEQ2FUN

BioLiP

PDB CCD ID: X8Q
Number of entries in BioLiP: 1
Chemical formula: C12 H17 N2 O4 P
InChI: InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)
InChIKey: QVDSEJDULKLHCG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCc1c[nH]c2cccc(O[P](O)(O)=O)c12
OpenEye OEToolkits 2.0.7CN(C)CCc1c[nH]c2c1c(ccc2)OP(=O)(O)O
Name:Psilocybin;
[3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-yl] dihydrogen phosphate
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).