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BioLiP

PDB CCD ID: QXH
Number of entries in BioLiP: 3
Chemical formula: C37 H47 Br2 N5 O2
InChI: InChI=1S/C37H47Br2N5O2/c1-3-37(4-2,28-45)36(46)40-35-22-31(26-43-17-13-41(14-18-43)24-29-5-9-33(38)10-6-29)21-32(23-35)27-44-19-15-42(16-20-44)25-30-7-11-34(39)12-8-30/h5-12,21-23,28H,3-4,13-20,24-27H2,1-2H3,(H,40,46)
InChIKey: FVBNIXZASNLFMF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(CC)(C=O)C(=O)Nc1cc(cc(c1)CN2CCN(CC2)Cc3ccc(cc3)Br)CN4CCN(CC4)Cc5ccc(cc5)Br
CACTVS 3.385CCC(CC)(C=O)C(=O)Nc1cc(CN2CCN(CC2)Cc3ccc(Br)cc3)cc(CN4CCN(CC4)Cc5ccc(Br)cc5)c1
Name:~{N}-[3,5-bis[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-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).
  • 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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