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BioLiP

PDB CCD ID: MLQ
Number of entries in BioLiP: 2
Chemical formula: C21 H22 Cl2 N2 O4 S3
InChI: InChI=1S/C21H22Cl2N2O4S3/c1-2-3-4-5-6-17(20(26)27)30-21-24-16-9-8-14(12-18(16)31-21)25-32(28,29)19-10-7-13(22)11-15(19)23/h7-12,17,25H,2-6H2,1H3,(H,26,27)/t17-/m1/s1
InChIKey: GTNKAJJMCCFDIU-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCC[C@@H](Sc1sc2cc(N[S](=O)(=O)c3ccc(Cl)cc3Cl)ccc2n1)C(O)=O
CACTVS 3.385CCCCCC[CH](Sc1sc2cc(N[S](=O)(=O)c3ccc(Cl)cc3Cl)ccc2n1)C(O)=O
OpenEye OEToolkits 2.0.7CCCCCCC(C(=O)O)Sc1nc2ccc(cc2s1)NS(=O)(=O)c3ccc(cc3Cl)Cl
OpenEye OEToolkits 2.0.7CCCCCC[C@H](C(=O)O)Sc1nc2ccc(cc2s1)NS(=O)(=O)c3ccc(cc3Cl)Cl
Name:(2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid
ChEMBL: CHEMBL4445084
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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