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BioLiP

PDB CCD ID: L1N
Number of entries in BioLiP: 2
Chemical formula: C21 H15 N5 O3 S2
InChI: InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-12,25,27H,(H,22,26)/b23-11+
InChIKey: CDNIYBIKHDLGMT-FOKLQQMPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N=Cc3c4c(ccc5c4scn5)[nH]c3O
CACTVS 3.385Oc1[nH]c2ccc3ncsc3c2c1C=Nc4ccc(cc4)[S](=O)(=O)Nc5ccccn5
OpenEye OEToolkits 2.0.7c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)/N=C/c3c4c(ccc5c4scn5)[nH]c3O
Name:4-[(~{E})-(7-oxidanyl-6~{H}-pyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-~{N}-pyridin-2-yl-benzenesulfonamide
ZINC: ZINC000100992764
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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