SEQ2FUN

BioLiP

PDB CCD ID: 94D
Number of entries in BioLiP: 4
Chemical formula: C11 H15 N2 O4 P S
InChI: InChI=1S/C11H15N2O4PS/c1-6(2)5-8-10(13-11(12)19-8)7-3-4-9(17-7)18(14,15)16/h3-4,6H,5H2,1-2H3,(H2,12,13)(H2,14,15,16)
InChIKey: XJMYIJPPDSZOPN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2(c1c(sc(N)n1)CC(C)C)ccc(o2)P(O)(O)=O
OpenEye OEToolkits 2.0.6CC(C)Cc1c(nc(s1)N)c2ccc(o2)P(=O)(O)O
CACTVS 3.385CC(C)Cc1sc(N)nc1c2oc(cc2)[P](O)(O)=O
Name:{5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl}phosphonic acid
ChEMBL: CHEMBL495498
ZINC: ZINC000006718477
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).