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BioLiP

PDB CCD ID: R17
Number of entries in BioLiP: 3
Chemical formula: C22 H22 Br N O2
InChI: InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+
InChIKey: KCNKJCHARANTIP-SNAWJCMRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N@@](CC=C)C\C=C\COc1ccc2c(c1)occ2c3ccc(cc3)Br
ACDLabs 10.04Brc3ccc(c1c2ccc(OC/C=C/CN(C\C=C)C)cc2oc1)cc3
OpenEye OEToolkits 1.5.0CN(CC=C)CC=CCOc1ccc2c(c1)occ2c3ccc(cc3)Br
CACTVS 3.341CN(CC=C)C\C=C\COc1ccc2c(occ2c3ccc(Br)cc3)c1
CACTVS 3.341CN(CC=C)CC=CCOc1ccc2c(occ2c3ccc(Br)cc3)c1
Name:ALLYL-{4-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-BUT-2-ENYL}-METHYL-AMINE
ChEMBL: CHEMBL65553
DrugBank: DB03771
ZINC: ZINC000002047553
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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