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BioLiP

PDB CCD ID: 2WL
Number of entries in BioLiP: 2
Chemical formula: C21 H21 Cl N4 O
InChI: InChI=1S/C21H21ClN4O/c22-18-8-4-5-9-20(18)25-10-12-26(13-11-25)21(27)19-15-24(16-23-19)14-17-6-2-1-3-7-17/h1-9,15-16H,10-14H2
InChIKey: ITFKVPSANNTLSY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccccc1N2CCN(CC2)C(=O)c3cn(Cc4ccccc4)cn3
ACDLabs 12.01O=C(c1ncn(c1)Cc2ccccc2)N4CCN(c3ccccc3Cl)CC4
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cn2cc(nc2)C(=O)N3CCN(CC3)c4ccccc4Cl
Name:(1-benzyl-1H-imidazol-4-yl)[4-(2-chlorophenyl)piperazin-1-yl]methanone
ChEMBL: CHEMBL3288135
ZINC: ZINC000098208339
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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