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BioLiP

PDB CCD ID: AF9
Number of entries in BioLiP: 1
Chemical formula: C14 H19 N5 O4 S
InChI: InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19)
InChIKey: HLWURFKMDLAKOD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1[S](N)(=O)=O
OpenEye OEToolkits 2.0.6CC(C)c1cc(c(cc1Oc2cnc(nc2N)N)S(=O)(=O)N)OC
Name:5-[2,4-bis(azanyl)pyrimidin-5-yl]oxy-2-methoxy-4-propan-2-yl-benzenesulfonamide;
AF-219
ChEMBL: CHEMBL3716057
DrugBank: DB15097
ZINC: ZINC000116342482
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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