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BioLiP

PDB CCD ID: 3FY
Number of entries in BioLiP: 2
Chemical formula: C25 H29 Br N6 O2 S
InChI: InChI=1S/C25H29BrN6O2S/c1-20-6-4-5-7-21(20)15-32(35(33,34)25-17-29(2)19-28-25)13-12-31(16-24-14-27-18-30(24)3)23-10-8-22(26)9-11-23/h4-11,14,17-19H,12-13,15-16H2,1-3H3
InChIKey: FOPZJCZMMFSDOL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1ccccc1C[N@@](CC[N@@](Cc2cncn2C)c3ccc(cc3)Br)S(=O)(=O)c4cn(cn4)C
CACTVS 3.370Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(Br)cc3)Cc4ccccc4C
OpenEye OEToolkits 1.7.2Cc1ccccc1CN(CCN(Cc2cncn2C)c3ccc(cc3)Br)S(=O)(=O)c4cn(cn4)C
ACDLabs 12.01Brc4ccc(N(CCN(Cc1ccccc1C)S(=O)(=O)c2ncn(c2)C)Cc3cncn3C)cc4
Name:N-(2-{(4-bromophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-N-(2-methylbenzyl)-1H-imidazole-4-sulfonamide
ZINC: ZINC000098208441
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)(download the PDF file).
  • 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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