SEQ2FUN

BioLiP

PDB CCD ID: A1BGC
Number of entries in BioLiP: 2
Chemical formula: C14 H16 N3 O5 P
InChI: InChI=1S/C14H16N3O5P/c1-10-14(18)13(8-15-7-12-4-2-3-5-16-12)11(6-17-10)9-22-23(19,20)21/h2-6,8,18H,7,9H2,1H3,(H2,19,20,21)/b15-8+
InChIKey: DLZFMIJJITXVAE-OVCLIPMQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NCc2ccccn2)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=NCc2ccccn2)c1O
ACDLabs 14.52Oc1c(/C=N/Cc2ccccn2)c(cnc1C)COP(=O)(O)O
OpenEye OEToolkits 3.1.0.0Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/Cc2ccccn2)O
Name:{5-hydroxy-6-methyl-4-[(E)-{[(pyridin-2-yl)methyl]imino}methyl]pyridin-3-yl}methyl dihydrogen phosphate
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).