SEQ2FUN

BioLiP

PDB CCD ID: IWD
Number of entries in BioLiP: 8
Chemical formula: C7 H8 I N3 O4
InChI: InChI=1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1
InChIKey: AXXYLTBQIQBTES-BYPYZUCNSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)CN1C=C(I)C(=O)NC1=O
CACTVS 3.341N[C@@H](CN1C=C(I)C(=O)NC1=O)C(O)=O
OpenEye OEToolkits 1.5.0C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)I
OpenEye OEToolkits 1.5.0C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)I
CACTVS 3.341N[CH](CN1C=C(I)C(=O)NC1=O)C(O)=O
Name:2-AMINO-3-(5-IODO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID;
IODO-WILLARDIINE
ChEMBL: CHEMBL121915
DrugBank: DB02818
ZINC: ZINC000002047688

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).