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BioLiP

PDB CCD ID: ED2
Number of entries in BioLiP: 2
Chemical formula: C25 H27 N7 O2 S
InChI: InChI=1S/C25H27N7O2S/c1-29-18-25(28-20-29)35(33,34)32(16-22-6-4-3-5-7-22)13-12-31(17-24-15-27-19-30(24)2)23-10-8-21(14-26)9-11-23/h3-11,15,18-20H,12-13,16-17H2,1-2H3
InChIKey: IDHGAQOVWWBGFK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1ncn(c1)C)N(Cc2ccccc2)CCN(c3ccc(C#N)cc3)Cc4cncn4C
CACTVS 3.341Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4
OpenEye OEToolkits 1.5.0Cn1cc(nc1)S(=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4
OpenEye OEToolkits 1.5.0Cn1cc(nc1)S(=O)(=O)[N@@](CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4
Name:N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonamide
ChEMBL: CHEMBL215769
ZINC: ZINC000014952243
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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