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BioLiP

PDB CCD ID: R88
Number of entries in BioLiP: 3
Chemical formula: C21 H22 Br N O2
InChI: InChI=1S/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/b3-2+
InChIKey: JAZMZJDLZUDIDG-NSCUHMNNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN(C/C=C/COc1ccc(cc1)C(=O)c2ccc(Br)cc2)C3CC3
OpenEye OEToolkits 1.5.0CN(CC=CCOc1ccc(cc1)C(=O)c2ccc(cc2)Br)C3CC3
OpenEye OEToolkits 1.5.0C[N@@](C\C=C\COc1ccc(cc1)C(=O)c2ccc(cc2)Br)C3CC3
ACDLabs 10.04Brc1ccc(cc1)C(=O)c3ccc(OC/C=C/CN(C)C2CC2)cc3
CACTVS 3.341CN(CC=CCOc1ccc(cc1)C(=O)c2ccc(Br)cc2)C3CC3
Name:(4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BUT-2-ENYL}OXY)PHENYL]METHANONE
ChEMBL: CHEMBL62855
DrugBank: DB08458
ZINC: ZINC000003581390
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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