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BioLiP

PDB CCD ID: R79
Number of entries in BioLiP: 3
Chemical formula: C23 H27 Br N2 O S
InChI: InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
InChIKey: UCIDPJLYUKNYFZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Brc3ccc(c2nsc1cc(OCCCCCCN(C\C=C)C)ccc12)cc3
OpenEye OEToolkits 1.5.0CN(CCCCCCOc1ccc2c(c1)snc2c3ccc(cc3)Br)CC=C
OpenEye OEToolkits 1.5.0C[N@@](CCCCCCOc1ccc2c(c1)snc2c3ccc(cc3)Br)CC=C
CACTVS 3.341CN(CCCCCCOc1ccc2c(snc2c3ccc(Br)cc3)c1)CC=C
Name:N-(6-{[3-(4-BROMOPHENYL)-1,2-BENZISOTHIAZOL-6-YL]OXY}HEXYL)-N-METHYLPROP-2-EN-1-AMINE
ChEMBL: CHEMBL67133
DrugBank: DB02544
ZINC: ZINC000001546452
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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