SEQ2FUN

BioLiP

PDB CCD ID: 7XF
Number of entries in BioLiP: 6
Chemical formula: C12 H19 N2 O7 P S
InChI: InChI=1S/C12H19N2O7PS/c1-7-11(15)9(5-14-10(2-3-23)12(16)17)8(4-13-7)6-21-22(18,19)20/h4,10,14-15,23H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)/t10-/m0/s1
InChIKey: PXCMMZUTCUCUSM-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCS)C(O)=O)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCS)C(=O)O)O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCS)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCS)C(O)=O)c1O
Name:(2~{S})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-sulfanyl-butanoic 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).