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BioLiP Library

PDB CCD ID: BFX
Number of entries in BioLiP: 2
Chemical formula: C31 H31 Br Cl F N2 O2
InChI: InChI=1S/C31H31BrClFN2O2/c32-28-14-11-24(34)18-30(28)38-17-3-4-21-7-9-22(10-8-21)26-15-16-35-19-27(26)31(37)36(25-12-13-25)20-23-5-1-2-6-29(23)33/h1-2,5-11,14,18,25,35H,3-4,12-13,15-17,19-20H2
InChIKey: GNQKDXQPKKYVIX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(c(c1)CN(C2CC2)C(=O)C3=C(CCNC3)c4ccc(cc4)CCCOc5cc(ccc5Br)F)Cl
CACTVS 3.352Fc1ccc(Br)c(OCCCc2ccc(cc2)C3=C(CNCC3)C(=O)N(Cc4ccccc4Cl)C5CC5)c1
ACDLabs 11.02Clc1ccccc1CN(C(=O)C4=C(c2ccc(cc2)CCCOc3cc(F)ccc3Br)CCNC4)C5CC5
Name:4-{4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl}-N-(2-chlorobenzyl)-N-cyclopropyl-1,2,5,6-tetrahydropyridine-3-carboxamide
ChEMBL: CHEMBL1088430
ZINC: ZINC000003933563
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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