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BioLiP

PDB CCD ID: GKT
Number of entries in BioLiP: 3
Chemical formula: C21 H23 I N4 O
InChI: InChI=1S/C21H23IN4O/c1-14-5-6-15(11-17(14)22)21(27)23-16-7-8-18-19(12-16)25-20(24-18)13-26-9-3-2-4-10-26/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,23,27)(H,24,25)
InChIKey: VMKBJIIRNPWSSI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1I)C(=O)Nc2ccc3c(c2)[nH]c(n3)CN4CCCCC4
CACTVS 3.385Cc1ccc(cc1I)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2
Name:3-iodanyl-4-methyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide
ChEMBL: CHEMBL4283481
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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