SEQ2FUN

BioLiP

PDB CCD ID: I3B
Number of entries in BioLiP: 5
Chemical formula: C13 H21 N2 O7 P
InChI: InChI=1S/C13H21N2O7P/c1-9-13(18)11(7-14-5-3-2-4-12(16)17)10(6-15-9)8-22-23(19,20)21/h6,14,18H,2-5,7-8H2,1H3,(H,16,17)(H2,19,20,21)
InChIKey: JXMZQLZPXCDFBY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Oc1c(CNCCCCC(=O)O)c(cnc1C)COP(=O)(O)O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNCCCCC(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNCCCCC(O)=O)c1O
Name:5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic 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).