SEQ2FUN

BioLiP

PDB CCD ID: Z97
Number of entries in BioLiP: 8
Chemical formula: C13 H20 N3 O7 P
InChI: InChI=1S/C13H20N3O7P/c1-8-12(17)10(6-15-4-2-3-11(14)13(18)19)9(5-16-8)7-23-24(20,21)22/h5-6,11,17H,2-4,7,14H2,1H3,(H,18,19)(H2,20,21,22)/b15-6+/t11-/m0/s1
InChIKey: RMKYDMCVWSLEGI-DMSFABOWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Cc1ncc(CO[P](O)(O)=O)c(C=NCCC[CH](N)C(O)=O)c1O
CACTVS 3.352Cc1ncc(CO[P](O)(O)=O)c(C=NCCC[C@H](N)C(O)=O)c1O
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCCC(C(=O)O)N)O
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCC[C@@H](C(=O)O)N)O
Name:(E)-N~5~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-ornithine
ZINC: ZINC000058651042
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).