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BioLiP

PDB CCD ID: G4Q
Number of entries in BioLiP: 1
Chemical formula: C34 H33 N5 O2
InChI: InChI=1S/C34H33N5O2/c1-2-32(40)36-27-12-14-28(15-13-27)39-20-18-38(19-21-39)23-24-8-10-26(11-9-24)33-29(25-6-4-3-5-7-25)22-30-31(37-33)16-17-35-34(30)41/h3-17,22H,2,18-21,23H2,1H3,(H,35,41)(H,36,40)
InChIKey: QCTYKYAJKIOMDJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1ccc(cc1)N2CCN(CC2)Cc3ccc(cc3)c4nc5C=CNC(=O)c5cc4c6ccccc6
OpenEye OEToolkits 2.0.6CCC(=O)Nc1ccc(cc1)N2CCN(CC2)Cc3ccc(cc3)c4c(cc5c(n4)C=CNC5=O)c6ccccc6
Name:~{N}-[4-[4-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]phenyl]propanamide
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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