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BioLiP

PDB CCD ID: 0P4
Number of entries in BioLiP: 1
Chemical formula: C17 H18 Cl2 N4
InChI: InChI=1S/C17H18Cl2N4/c18-13-8-12(9-14(19)10-13)11-20-6-3-7-21-17-22-15-4-1-2-5-16(15)23-17/h1-2,4-5,8-10,20H,3,6-7,11H2,(H2,21,22,23)
InChIKey: ZITVWTWUGXKZFV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Clc1cc(Cl)cc(CNCCCNc2[nH]c3ccccc3n2)c1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)[nH]c(n2)NCCCNCc3cc(cc(c3)Cl)Cl
ACDLabs 12.01Clc1cc(cc(Cl)c1)CNCCCNc3nc2ccccc2n3
Name:N-(1H-benzimidazol-2-yl)-N'-(3,5-dichlorobenzyl)propane-1,3-diamine
ZINC: ZINC000095920894
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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