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BioLiP

PDB CCD ID: KBO
Number of entries in BioLiP: 4
Chemical formula: C28 H34 N4 O2
InChI: InChI=1S/C28H34N4O2/c1-3-28(4-2,21-33)27(34)30-25-12-5-8-22(18-25)19-31-14-16-32(17-15-31)20-24-10-6-9-23-11-7-13-29-26(23)24/h5-13,18,21H,3-4,14-17,19-20H2,1-2H3,(H,30,34)
InChIKey: HUVCJXYEGHNBRX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)Cc3cccc4c3nccc4
CACTVS 3.385CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3cccc4cccnc34)c1
Name:2-ethyl-2-methanoyl-~{N}-[3-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide
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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