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BioLiP

PDB CCD ID: 2R2
Number of entries in BioLiP: 2
Chemical formula: C17 H19 F3 N4 O4 S
InChI: InChI=1S/C17H19F3N4O4S/c1-10-11(17(18,19)20)9-12-14(13(10)24(26)27)29-15(21-12)16(25)23-5-3-22(4-6-23)7-8-28-2/h9H,3-8H2,1-2H3
InChIKey: AOMUWGOWJLARPE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(cc2c(c1[N+](=O)[O-])sc(n2)C(=O)N3CCN(CC3)CCOC)C(F)(F)F
CACTVS 3.385COCCN1CCN(CC1)C(=O)c2sc3c(cc(c(C)c3[N+]([O-])=O)C(F)(F)F)n2
ACDLabs 12.01FC(F)(F)c1cc2nc(sc2c(c1C)[N+]([O-])=O)C(=O)N3CCN(CCOC)CC3
Name:[4-(2-methoxyethyl)piperazin-1-yl][6-methyl-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
ChEMBL: CHEMBL3741545
ZINC: ZINC000263620243
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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