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BioLiP

PDB CCD ID: 5LQ
Number of entries in BioLiP: 1
Chemical formula: C17 H22 Cl N3 O3 S
InChI: InChI=1S/C17H22ClN3O3S/c1-13-16(14-4-2-5-15(18)12-14)25(22,23)20-17(13)19-6-3-7-21-8-10-24-11-9-21/h2,4-5,12H,3,6-11H2,1H3,(H,19,20)
InChIKey: JWMPLVBGKAZGQA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=C(c2cccc(Cl)c2)[S](=O)(=O)N=C1NCCCN3CCOCC3
OpenEye OEToolkits 2.0.4CC1=C(S(=O)(=O)N=C1NCCCN2CCOCC2)c3cccc(c3)Cl
Name:5-(3-chlorophenyl)-4-methyl-~{N}-(3-morpholin-4-ylpropyl)-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine
ZINC: ZINC000020901037
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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