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BioLiP

PDB CCD ID: R46
Number of entries in BioLiP: 3
Chemical formula: C23 H27 Br N2 O S
InChI: InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-11-8-18(9-12-20)23-21-13-10-19(24)17-22(21)28-25-23/h3,8-13,17H,1,4-7,14-16H2,2H3
InChIKey: ZHDHSBKTLRLUCQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(CCCCCCOc1ccc(cc1)c2c3ccc(cc3sn2)Br)CC=C
OpenEye OEToolkits 1.5.0C[N@@](CCCCCCOc1ccc(cc1)c2c3ccc(cc3sn2)Br)CC=C
CACTVS 3.341CN(CCCCCCOc1ccc(cc1)c2nsc3cc(Br)ccc23)CC=C
ACDLabs 10.04Brc3ccc1c(snc1c2ccc(OCCCCCCN(C\C=C)C)cc2)c3
Name:N-{6-[4-(6-BROMO-1,2-BENZISOTHIAZOL-3-YL)PHENOXY]HEXYL}-N-METHYL-2-PROPEN-1-AMINE
ChEMBL: CHEMBL294809
ZINC: ZINC000013519697
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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