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BioLiP

PDB CCD ID: KVT
Number of entries in BioLiP: 1
Chemical formula: C20 H28 N4 O5 S
InChI: InChI=1S/C20H28N4O5S/c1-14-8-9-15(12-16(14)30(28,29)23-10-6-4-5-7-11-23)21-17(25)13-24-18(26)20(2,3)22-19(24)27/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,21,25)(H,22,27)
InChIKey: ZHCSIBLDPZYQBH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1[S](=O)(=O)N3CCCCCC3
OpenEye OEToolkits 2.0.7Cc1ccc(cc1S(=O)(=O)N2CCCCCC2)NC(=O)CN3C(=O)C(NC3=O)(C)C
Name:~{N}-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-[4,4-dimethyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide
ChEMBL: CHEMBL2138220
ZINC: ZINC000016035699
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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