SEQ2FUN

BioLiP

PDB CCD ID: A1BDC
Number of entries in BioLiP: 8
Chemical formula: C13 H17 N2 O7 P
InChI: InChI=1S/C13H17N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h3-6,14,16H,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b4-3+,10-6-,15-11+
InChIKey: FKDLHLZQTNPLRB-ZMCOGPLKSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C(O)C(\C=C\C)=N\C=C1/C(O)=C(C)NC=C1COP(=O)(O)O
OpenEye OEToolkits 3.1.0.0C/C=C/C(=N\C=C/1\C(=CNC(=C1O)C)COP(=O)(O)O)/C(=O)O
OpenEye OEToolkits 3.1.0.0CC=CC(=NC=C1C(=CNC(=C1O)C)COP(=O)(O)O)C(=O)O
CACTVS 3.385CC=CC(=NC=C1C(=C(C)NC=C1CO[P](O)(O)=O)O)C(O)=O
CACTVS 3.385C\C=C\C(=N/C=C/1C(=C(C)NC=C/1CO[P](O)(O)=O)O)C(O)=O
Name:(2E,3E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pent-3-enoic acid
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).