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BioLiP

PDB CCD ID: 9H5
Number of entries in BioLiP: 2
Chemical formula: C16 H17 I2 N3 O2
InChI: InChI=1S/C16H17I2N3O2/c1-19-6-8-21(9-7-19)16(23)11-10-12(17)14(13(18)15(11)22)20-4-2-3-5-20/h2-5,10,22H,6-9H2,1H3
InChIKey: GGYKNHZCHUFDBZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)C(=O)c2cc(I)c(n3cccc3)c(I)c2O
OpenEye OEToolkits 2.0.6CN1CCN(CC1)C(=O)c2cc(c(c(c2O)I)n3cccc3)I
Name:[3,5-bis(iodanyl)-2-oxidanyl-4-pyrrol-1-yl-phenyl]-(4-methylpiperazin-1-yl)methanone
ChEMBL: CHEMBL4168664
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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