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BioLiP

PDB CCD ID: WH9
Number of entries in BioLiP: 2
Chemical formula: C19 H18 Cl3 N3 O
InChI: InChI=1S/C19H18Cl3N3O/c20-13-3-1-12(2-4-13)11-24-7-5-14(6-8-24)25-18-10-16(22)15(21)9-17(18)23-19(25)26/h1-4,9-10,14H,5-8,11H2,(H,23,26)
InChIKey: LAGUDYUGRSQDKS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CCC(CC2)N3c4cc(c(cc4NC3=O)Cl)Cl)Cl
CACTVS 3.385Clc1ccc(CN2CCC(CC2)N3C(=O)Nc4cc(Cl)c(Cl)cc34)cc1
ACDLabs 12.01Clc1cc2NC(=O)N(C3CCN(Cc4ccc(Cl)cc4)CC3)c2cc1Cl
Name:5,6-dichloro-1-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one
ChEMBL: CHEMBL4452384
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)(download the PDF file).
  • 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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