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BioLiP

PDB CCD ID: JZK
Number of entries in BioLiP: 1
Chemical formula: C22 H25 Cl N4 O
InChI: InChI=1S/C22H25ClN4O/c23-18-9-5-4-8-17(18)13-25-22-26-19-12-16(21(24)28)10-11-20(19)27(22)14-15-6-2-1-3-7-15/h4-5,8-12,15H,1-3,6-7,13-14H2,(H2,24,28)(H,25,26)
InChIKey: DGENNQRBHYDWGG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(c(c1)CNc2nc3cc(ccc3n2CC4CCCCC4)C(=O)N)Cl
CACTVS 3.352NC(=O)c1ccc2n(CC3CCCCC3)c(NCc4ccccc4Cl)nc2c1
ACDLabs 11.02Clc1ccccc1CNc3nc2cc(ccc2n3CC4CCCCC4)C(=O)N
Name:2-[(2-chlorobenzyl)amino]-1-(cyclohexylmethyl)-1H-benzimidazole-5-carboxamide
ChEMBL: CHEMBL1086880
ZINC: ZINC000049089365
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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