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BioLiP

PDB CCD ID: 7X4
Number of entries in BioLiP: 1
Chemical formula: C17 H14 Cl N5 O4 S
InChI: InChI=1S/C17H14ClN5O4S/c18-12-4-5-13-16(27-9-26-13)15(12)22-14-6-7-20-17(23-14)21-10-2-1-3-11(8-10)28(19,24)25/h1-8H,9H2,(H2,19,24,25)(H2,20,21,22,23)
InChIKey: TZHCXOMEOHEZDX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(N)c1cccc(c1)Nc2nccc(n2)Nc3c(Cl)ccc4OCOc34
OpenEye OEToolkits 1.5.0c1cc(cc(c1)S(=O)(=O)N)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl
CACTVS 3.341N[S](=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1
Name:3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide
ChEMBL: CHEMBL257553
DrugBank: DB07252
ZINC: ZINC000029043180
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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