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BioLiP

PDB CCD ID: KVZ
Number of entries in BioLiP: 1
Chemical formula: C22 H23 Cl N4 O5 S
InChI: InChI=1S/C22H23ClN4O5S/c1-26(2)33(31,32)18-12-15(9-10-17(18)23)24-19(28)13-27-20(29)22(25-21(27)30)11-5-7-14-6-3-4-8-16(14)22/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3,(H,24,28)(H,25,30)/t22-/m1/s1
InChIKey: MZEQXVHBSVQKGA-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)[S](=O)(=O)c1cc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc34)C2=O)ccc1Cl
OpenEye OEToolkits 2.0.7CN(C)S(=O)(=O)c1cc(ccc1Cl)NC(=O)CN2C(=O)[C@]3(CCCc4c3cccc4)NC2=O
OpenEye OEToolkits 2.0.7CN(C)S(=O)(=O)c1cc(ccc1Cl)NC(=O)CN2C(=O)C3(CCCc4c3cccc4)NC2=O
CACTVS 3.385CN(C)[S](=O)(=O)c1cc(NC(=O)CN2C(=O)N[C]3(CCCc4ccccc34)C2=O)ccc1Cl
Name:2-[(4~{R})-2',5'-bis(oxidanylidene)spiro[2,3-dihydro-1~{H}-naphthalene-4,4'-imidazolidine]-1'-yl]-~{N}-[4-chloranyl-3-(dimethylsulfamoyl)phenyl]ethanamide
ZINC: ZINC000008801790
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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