SEQ2FUN

BioLiP

PDB CCD ID: 3NM
Number of entries in BioLiP: 11
Chemical formula: C7 H10 N O6 P S
InChI: InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)
InChIKey: XWECMAHAKFWYNV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OCCc1sc(nc1C)C(=O)O
OpenEye OEToolkits 1.7.0Cc1c(sc(n1)C(=O)O)CCOP(=O)(O)O
CACTVS 3.370Cc1nc(sc1CCO[P](O)(O)=O)C(O)=O
Name:4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid
ZINC: ZINC000058631835
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).