SEQ2FUN

BioLiP

PDB CCD ID: A1CRA
Number of entries in BioLiP: 1
Chemical formula: C8 H10 I N O
InChI: InChI=1S/C8H10INO/c9-7-5-6(3-4-10)1-2-8(7)11/h1-2,5,11H,3-4,10H2
InChIKey: XJAUFQWJQUNMMW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(c(cc1CCN)I)O
CACTVS 3.385NCCc1ccc(O)c(I)c1
ACDLabs 14.52Ic1cc(CCN)ccc1O
Name:4-(2-aminoethyl)-2-iodophenol
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).