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BioLiP

PDB CCD ID: RXE
Number of entries in BioLiP: 3
Chemical formula: C23 H22 Br4 Cl2 N4 O2
InChI: InChI=1S/C23H22Br4Cl2N4O2/c24-18-19(25)21(27)23-22(20(18)26)32-12-33(23)10-2-1-8-30-16(34)5-6-17(35)31-9-7-13-3-4-14(28)15(29)11-13/h3-4,11-12H,1-2,5-10H2,(H,30,34)(H,31,35)
InChIKey: HHGOOXRIHBVNFX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1CCNC(=O)CCC(=O)NCCCCn2cnc3c2c(c(c(c3Br)Br)Br)Br)Cl)Cl
CACTVS 3.385Clc1ccc(CCNC(=O)CCC(=O)NCCCCn2cnc3c(Br)c(Br)c(Br)c(Br)c23)cc1Cl
Name:~{N}'-[2-(3,4-dichlorophenyl)ethyl]-~{N}-[4-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]butyl]butanediamide;
KN2
ChEMBL: CHEMBL5195963
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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