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BioLiP

PDB CCD ID: XPN
Number of entries in BioLiP: 2
Chemical formula: C11 H15 N2 O4 P
InChI: InChI=1S/C11H15N2O4P/c1-12-6-5-8-7-13-9-3-2-4-10(11(8)9)17-18(14,15)16/h2-4,7,12-13H,5-6H2,1H3,(H2,14,15,16)
InChIKey: WTPBXXCVZZZXKR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNCCc1c[nH]c2cccc(O[P](O)(O)=O)c12
OpenEye OEToolkits 2.0.7CNCCc1c[nH]c2c1c(ccc2)OP(=O)(O)O
Name:Baeocystin;
[3-[2-(methylamino)ethyl]-1~{H}-indol-4-yl] dihydrogen phosphate
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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