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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: LS2
Number of entries in BioLiP: 1
Chemical formula: C17 H15 N5 O3 S2
InChI: InChI=1S/C17H15N5O3S2/c1-18-27(24,25)8-10-2-4-11(5-3-10)21-22-15-14-12(20-17(15)23)6-7-13-16(14)26-9-19-13/h2-7,9,18,21H,8H2,1H3,(H,20,22,23)
InChIKey: GEWPSTLKJDIUHW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN[S](=O)(=O)Cc1ccc(N\N=C2/C(=O)Nc3ccc4ncsc4c23)cc1
CACTVS 3.341CN[S](=O)(=O)Cc1ccc(NN=C2C(=O)Nc3ccc4ncsc4c23)cc1
OpenEye OEToolkits 1.5.0CNS(=O)(=O)Cc1ccc(cc1)NN=C2c3c(ccc4c3scn4)NC2=O
ACDLabs 10.04O=S(=O)(NC)Cc1ccc(cc1)N/N=C2\C(=O)Nc4c2c3scnc3cc4
Name:N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5,4-E]INDOL-8-YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE
ChEMBL: CHEMBL1234086
DrugBank: DB08123
ZINC: ZINC000010254750

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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