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BioLiP Library

PDB CCD ID: XL2
Number of entries in BioLiP: 2
Chemical formula: C18 H19 F N4 O S
InChI: InChI=1S/C18H19FN4OS/c1-10(23(2)3)11-4-6-13(7-5-11)21-18-22-16-14(17(20)24)8-12(19)9-15(16)25-18/h4-10H,1-3H3,(H2,20,24)(H,21,22)/t10-/m1/s1
InChIKey: ZZNKSJOSXHEVOQ-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1cc(F)cc2sc(nc12)Nc3ccc(cc3)C(N(C)C)C)N
CACTVS 3.385C[C@@H](N(C)C)c1ccc(Nc2sc3cc(F)cc(C(N)=O)c3n2)cc1
OpenEye OEToolkits 1.7.6CC(c1ccc(cc1)Nc2nc3c(cc(cc3s2)F)C(=O)N)N(C)C
CACTVS 3.385C[CH](N(C)C)c1ccc(Nc2sc3cc(F)cc(C(N)=O)c3n2)cc1
OpenEye OEToolkits 1.7.6C[C@H](c1ccc(cc1)Nc2nc3c(cc(cc3s2)F)C(=O)N)N(C)C
Name:2-({4-[(1R)-1-(dimethylamino)ethyl]phenyl}amino)-6-fluoro-1,3-benzothiazole-4-carboxamide
ZINC: ZINC000230570438
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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