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BioLiP

PDB CCD ID: S40
Number of entries in BioLiP: 3
Chemical formula: C23 H23 N3 O3 S
InChI: InChI=1S/C23H23N3O3S/c1-16-4-5-20(23(27)25-15-17-3-2-12-24-14-17)13-22(16)26-30(28,29)21-10-8-19(9-11-21)18-6-7-18/h2-5,8-14,18,26H,6-7,15H2,1H3,(H,25,27)
InChIKey: OERUFYZMSORITQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1NS(=O)(=O)c2ccc(cc2)C3CC3)C(=O)NCc4cccnc4
CACTVS 3.385Cc1ccc(cc1N[S](=O)(=O)c2ccc(cc2)C3CC3)C(=O)NCc4cccnc4
Name:3-[(4-cyclopropylphenyl)sulfonylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide
ChEMBL: CHEMBL5169832
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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