SEQ2FUN

BioLiP

PDB CCD ID: A1JGM
Number of entries in BioLiP: 2
Chemical formula: C11 H8 I N3 O
InChI: InChI=1S/C11H8IN3O/c12-8-1-3-10(4-2-8)16-11-5-9(6-13)14-7-15-11/h1-7,13H/b13-6+
InChIKey: JDKLMVUMEZXJLE-AWNIVKPZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1Oc2cc(ncn2)C=N)I
CACTVS 3.385Ic1ccc(Oc2cc(C=N)ncn2)cc1
OpenEye OEToolkits 2.0.7[H]/N=C/c1cc(ncn1)Oc2ccc(cc2)I
Name:[6-(4-iodanylphenoxy)pyrimidin-4-yl]methanimine
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).