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BioLiP

PDB CCD ID: YMN
Number of entries in BioLiP: 1
Chemical formula: C8 H10 I N3
InChI: InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)
InChIKey: PDWUPXJEEYOOTR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NCc1cccc(c1)I
CACTVS 3.385NC(=N)NCc1cccc(I)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)I)CNC(=N)N
Name:1-[(3-iodanylphenyl)methyl]guanidine
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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