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BioLiP

PDB CCD ID: A1AUZ
Number of entries in BioLiP: 2
Chemical formula: C12 H9 Cl N4 O4 S2
InChI: InChI=1S/C12H9ClN4O4S2/c1-6-10(12(18)15-21-6)23(19,20)16-8-4-2-3-7(5-8)9-11(13)22-17-14-9/h2-5,16H,1H3,(H,15,18)
InChIKey: DQBOCBWXJZVOII-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=C(C(=O)NO1)[S](=O)(=O)Nc2cccc(c2)c3nnsc3Cl
ACDLabs 12.01CC=1ONC(=O)C=1S(=O)(=O)Nc1cccc(c1)c1nnsc1Cl
OpenEye OEToolkits 2.0.7CC1=C(C(=O)NO1)S(=O)(=O)Nc2cccc(c2)c3c(snn3)Cl
Name:N-[(3M)-3-(5-chloro-1,2,3-thiadiazol-4-yl)phenyl]-5-methyl-3-oxo-2,3-dihydro-1,2-oxazole-4-sulfonamide
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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