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BioLiP

PDB CCD ID: I53
Number of entries in BioLiP: 1
Chemical formula: C21 H23 Cl2 N5 O
InChI: InChI=1S/C21H23Cl2N5O/c22-14-10-17(23)16-12-15(28(8-9-29)20(16)11-14)13-24-6-3-7-25-21-26-18-4-1-2-5-19(18)27-21/h1-2,4-5,10-12,24,29H,3,6-9,13H2,(H2,25,26,27)
InChIKey: JCEOIIIPEPYSSD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCCn1c(CNCCCNc2[nH]c3ccccc3n2)cc4c(Cl)cc(Cl)cc14
OpenEye OEToolkits 2.0.4c1ccc2c(c1)[nH]c(n2)NCCCNCc3cc4c(n3CCO)cc(cc4Cl)Cl
Name:2-[2-[[3-(1~{H}-benzimidazol-2-ylamino)propylamino]methyl]-4,6-bis(chloranyl)indol-1-yl]ethanol
ChEMBL: CHEMBL587208
ZINC: ZINC000001549757
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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