SEQ2FUN

BioLiP

PDB CCD ID: HCP
Number of entries in BioLiP: 1
Chemical formula: C13 H20 N2 O8 P2
InChI: InChI=1S/C13H20N2O8P2/c1-9-12(16)11(10(6-14-9)8-23-25(20,21)22)7-15-13(24(17,18)19)4-2-3-5-13/h6-7,16H,2-5,8H2,1H3,(H2,17,18,19)(H2,20,21,22)/b15-7+
InChIKey: NPYNJFSRGFRPCR-VIZOYTHASA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)C2(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CCCC2
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2(CCCC2)P(=O)(O)O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=NC2(CCCC2)[P](O)(O)=O)c1O
Name:1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]CYCLOPENTYLPHOSPHONIC ACID
ZINC: ZINC000038182187
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).