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BioLiP

PDB CCD ID: ED7
Number of entries in BioLiP: 1
Chemical formula: C28 H29 N5 O2 S
InChI: InChI=1S/C28H29N5O2S/c1-23-8-6-7-11-28(23)36(34,35)33(20-25-9-4-3-5-10-25)17-16-32(21-27-19-30-22-31(27)2)26-14-12-24(18-29)13-15-26/h3-15,19,22H,16-17,20-21H2,1-2H3
InChIKey: OERKOZXSGCATSB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccccc1S(=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4
CACTVS 3.341Cn1cncc1CN(CCN(Cc2ccccc2)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N
ACDLabs 10.04N#Cc4ccc(N(CCN(Cc1ccccc1)S(=O)(=O)c2ccccc2C)Cc3cncn3C)cc4
OpenEye OEToolkits 1.5.0Cc1ccccc1S(=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)-2-methylbenzenesulfonamide
ZINC: ZINC000039187972
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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