SEQ2FUN

BioLiP

PDB CCD ID: MMM
Number of entries in BioLiP: 2
Chemical formula: C12 H17 N2 O8 P
InChI: InChI=1S/C12H17N2O8P/c1-7-10(16)9(4-14-12(2,6-15)11(17)18)8(3-13-7)5-22-23(19,20)21/h3-4,15-16H,5-6H2,1-2H3,(H,17,18)(H2,19,20,21)/b14-4+/t12-/m0/s1
InChIKey: ASXDVUDIJQGHKR-DRRTZOGYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=N[C](C)(CO)C(O)=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)(CO)C(=O)O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@](C)(CO)C(O)=O)c1O
ACDLabs 10.04O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)(C)CO
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@@](C)(CO)C(=O)O)O
Name:(S,E)-3-HYDROXY-2-((3-HYDROXY-2-METHYL-5-(PHOSPHONOOXYMETHYL)PYRIDIN-4-YL)METHYLENEAMINO)-2-METHYLPROPANOIC ACID
ZINC: ZINC000058651587
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).