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BioLiP

PDB CCD ID: W9F
Number of entries in BioLiP: 1
Chemical formula: C11 H8 Cl2 N2 O2 S
InChI: InChI=1S/C11H8Cl2N2O2S/c1-11(5-2-3-6(12)7(13)4-5)8(16)14-10(18)15-9(11)17/h2-4H,1H3,(H2,14,15,16,17,18)
InChIKey: VFBNGIYTHHJIJA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC1(C(=O)NC(=S)NC1=O)c1ccc(Cl)c(Cl)c1
OpenEye OEToolkits 2.0.7CC1(C(=O)NC(=S)NC1=O)c2ccc(c(c2)Cl)Cl
CACTVS 3.385CC1(C(=O)NC(=S)NC1=O)c2ccc(Cl)c(Cl)c2
Name:5-(3,4-dichlorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
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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