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BioLiP

PDB CCD ID: MJY
Number of entries in BioLiP: 4
Chemical formula: C23 H26 Br F N4 O2
InChI: InChI=1S/C23H26BrFN4O2/c1-16(27-21(30)17-5-7-18(24)8-6-17)14-28-11-9-23(10-12-28)22(31)26-15-29(23)20-4-2-3-19(25)13-20/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,31)(H,27,30)/t16-/m0/s1
InChIKey: RFKXAYJUFUZBMA-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CN1CCC2(CC1)C(=O)NCN2c3cccc(c3)F)NC(=O)c4ccc(cc4)Br
ACDLabs 12.01C4N(CC(C)NC(c1ccc(cc1)Br)=O)CCC3(C(NCN3c2cccc(c2)F)=O)C4
CACTVS 3.385C[CH](CN1CCC2(CC1)N(CNC2=O)c3cccc(F)c3)NC(=O)c4ccc(Br)cc4
CACTVS 3.385C[C@@H](CN1CCC2(CC1)N(CNC2=O)c3cccc(F)c3)NC(=O)c4ccc(Br)cc4
OpenEye OEToolkits 2.0.7C[C@@H](CN1CCC2(CC1)C(=O)NCN2c3cccc(c3)F)NC(=O)c4ccc(cc4)Br
Name:4-bromo-N-{(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl}benzamide
ChEMBL: CHEMBL4446255
ZINC: ZINC000199842166
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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