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BioLiP

PDB CCD ID: VKT
Number of entries in BioLiP: 2
Chemical formula: C21 H27 N5 O
InChI: InChI=1S/C21H27N5O/c1-4-17-12-18-6-5-16(11-19(18)23-20(17)27)14-25-7-9-26(10-8-25)21-22-13-15(2)24(21)3/h5-6,11-13H,4,7-10,14H2,1-3H3,(H,23,27)
InChIKey: VOQRBLKAJQZWAI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1=Cc2ccc(cc2NC1=O)CN3CCN(CC3)c4ncc(n4C)C
CACTVS 3.385CCC1=Cc2ccc(CN3CCN(CC3)c4ncc(C)n4C)cc2NC1=O
Name:7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one
ChEMBL: CHEMBL5181905
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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