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BioLiP

PDB CCD ID: GKQ
Number of entries in BioLiP: 1
Chemical formula: C21 H23 Cl N4 O
InChI: InChI=1S/C21H23ClN4O/c22-18-5-3-4-16(12-18)14-23-21(27)17-6-7-20-19(13-17)24-15-26(20)11-10-25-8-1-2-9-25/h3-7,12-13,15H,1-2,8-11,14H2,(H,23,27)
InChIKey: KDORBCZWJTXUAC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)CNC(=O)c2ccc3c(c2)ncn3CCN4CCCC4
CACTVS 3.385Clc1cccc(CNC(=O)c2ccc3n(CCN4CCCC4)cnc3c2)c1
Name:~{N}-[(3-chlorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide
ChEMBL: CHEMBL4289401
ZINC: ZINC000064761151
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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