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BioLiP

PDB CCD ID: R19
Number of entries in BioLiP: 3
Chemical formula: C24 H28 Br N O2
InChI: InChI=1S/C24H28BrNO2/c1-3-14-26(2)15-6-4-5-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3
InChIKey: JYNZIOFUHBJABQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Brc3ccc(c1c2ccc(OCCCCCCN(C\C=C)C)cc2oc1)cc3
OpenEye OEToolkits 1.5.0C[N@@](CCCCCCOc1ccc2c(c1)occ2c3ccc(cc3)Br)CC=C
CACTVS 3.341CN(CCCCCCOc1ccc2c(occ2c3ccc(Br)cc3)c1)CC=C
OpenEye OEToolkits 1.5.0CN(CCCCCCOc1ccc2c(c1)occ2c3ccc(cc3)Br)CC=C
Name:ALLYL-{6-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-HEXYL-}-METHYL-AMIN
ChEMBL: CHEMBL445353
DrugBank: DB02339
ZINC: ZINC000012501928
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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