SEQ2FUN

BioLiP

PDB CCD ID: PLT
Number of entries in BioLiP: 4
Chemical formula: C19 H20 N3 O7 P
InChI: InChI=1S/C19H20N3O7P/c1-11-18(23)15(13(8-20-11)10-29-30(26,27)28)9-22-17(19(24)25)6-12-7-21-16-5-3-2-4-14(12)16/h2-5,7-9,17,21,23H,6,10H2,1H3,(H,24,25)(H2,26,27,28)/b22-9+/t17-/m0/s1
InChIKey: MFRRQHVPLFTBMS-NUYDQDRBSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(C(=O)O)Cc3c2ccccc2nc3)C
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(Cc2c[nH]c3c2cccc3)C(=O)O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](Cc2c[nH]c3ccccc23)C(O)=O)c1O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O)c1O
Name:[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-L-TRYPTOPHANE
ZINC: ZINC000038160238
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).