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BioLiP

PDB CCD ID: QXK
Number of entries in BioLiP: 3
Chemical formula: C29 H35 N3 O2
InChI: InChI=1S/C29H35N3O2/c1-3-29(4-2,22-33)28(34)30-26-13-7-9-23(19-26)20-31-15-17-32(18-16-31)21-25-12-8-11-24-10-5-6-14-27(24)25/h5-14,19,22H,3-4,15-18,20-21H2,1-2H3,(H,30,34)
InChIKey: AGJXNYANCJMTSI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3cccc4ccccc34)c1
OpenEye OEToolkits 2.0.7CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)Cc3cccc4c3cccc4
Name:2-ethyl-2-methanoyl-~{N}-[3-[[4-(naphthalen-1-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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