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BioLiP

PDB CCD ID: S9Z
Number of entries in BioLiP: 2
Chemical formula: C25 H30 Br N3 O3
InChI: InChI=1S/C25H30BrN3O3/c1-3-25(4-2,18-30)24(32)27-22-7-5-6-20(16-22)23(31)29-14-12-28(13-15-29)17-19-8-10-21(26)11-9-19/h5-11,16,18H,3-4,12-15,17H2,1-2H3,(H,27,32)
InChIKey: OHVWTLFLVCPRSC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(CC)(C=O)C(=O)Nc1cccc(c1)C(=O)N2CCN(CC2)Cc3ccc(Br)cc3
OpenEye OEToolkits 2.0.7CCC(CC)(C=O)C(=O)Nc1cccc(c1)C(=O)N2CCN(CC2)Cc3ccc(cc3)Br
Name:~{N}-[3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonylphenyl]-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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