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BioLiP

PDB CCD ID: 7X6
Number of entries in BioLiP: 1
Chemical formula: C18 H16 Cl N5 O4 S
InChI: InChI=1S/C18H16ClN5O4S/c1-29(25,26)24-12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)28-10-27-14/h2-9,24H,10H2,1H3,(H2,20,21,22,23)
InChIKey: KQGTYXRWSIBDOZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CS(=O)(=O)Nc1cccc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl
CACTVS 3.341C[S](=O)(=O)Nc1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1
ACDLabs 10.04O=S(=O)(Nc1cccc(c1)Nc2nccc(n2)Nc3c(Cl)ccc4OCOc34)C
Name:N-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL]AMINO]PHENYL]METHANESULFONAMIDE
ChEMBL: CHEMBL496574
DrugBank: DB07254
ZINC: ZINC000034285198
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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