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BioLiP Library

PDB CCD ID: 67R
Number of entries in BioLiP: 2
Chemical formula: C17 H15 Cl F N5 O3 S2
InChI: InChI=1S/C17H15ClFN5O3S2/c1-10-20-7-12(28-10)8-23-17(25)16-9-21-11(5-22-16)6-24-29(26,27)13-2-3-15(19)14(18)4-13/h2-5,7,9,24H,6,8H2,1H3,(H,23,25)
InChIKey: BRNKHERDLJYUNK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1ncc(s1)CNC(=O)c2cnc(cn2)CNS(=O)(=O)c3ccc(c(c3)Cl)F
ACDLabs 12.01c1(ccc(cc1Cl)S(NCc3ncc(C(=O)NCc2cnc(s2)C)nc3)(=O)=O)F
CACTVS 3.385Cc1sc(CNC(=O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(Cl)c3)cn2)cn1
Name:5-({[(3-chloro-4-fluorophenyl)sulfonyl]amino}methyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
ChEMBL: CHEMBL4092554
ZINC: ZINC000230841581
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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