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BioLiP

PDB CCD ID: 67Q
Number of entries in BioLiP: 2
Chemical formula: C18 H19 F2 N5 O3 S2
InChI: InChI=1S/C18H19F2N5O3S2/c1-10-16(9-24-30(27,28)13-3-4-14(19)15(20)5-13)22-8-17(25-10)18(26)23-7-12-6-21-11(2)29-12/h3-5,8,24,29H,6-7,9H2,1-2H3,(H,23,26)
InChIKey: HFAAVRVHIWBOKK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(c(C)nc(cn1)C(=O)NCC=2CN=C(C)S=2)CNS(c3cc(c(cc3)F)F)(=O)=O
CACTVS 3.385CC1=NCC(=[SH]1)CNC(=O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(F)c3)c(C)n2
OpenEye OEToolkits 2.0.4Cc1c(ncc(n1)C(=O)NCC2=SC(=NC2)C)CNS(=O)(=O)c3ccc(c(c3)F)F
Name:5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-N-[(2-methyl-4H-1lambda~4~,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
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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