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BioLiP

PDB CCD ID: 4J7
Number of entries in BioLiP: 1
Chemical formula: C26 H25 F2 N7 O6 S2
InChI: InChI=1S/C26H25F2N7O6S2/c1-15-12-21(33-32-15)29-24-23(40-2)25(34-8-10-41-11-9-34)31-26(30-24)42-20-7-6-17(13-18(20)27)43(38,39)14-16-4-3-5-19(22(16)28)35(36)37/h3-7,12-13H,8-11,14H2,1-2H3,(H2,29,30,31,32,33)
InChIKey: HHJSKDRCUMVWKF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1c(Nc2[nH]nc(C)c2)nc(Sc3ccc(cc3F)[S](=O)(=O)Cc4cccc(c4F)[N+]([O-])=O)nc1N5CCOCC5
OpenEye OEToolkits 1.9.2Cc1cc([nH]n1)Nc2c(c(nc(n2)Sc3ccc(cc3F)S(=O)(=O)Cc4cccc(c4F)[N+](=O)[O-])N5CCOCC5)OC
ACDLabs 12.01c2c(S(=O)(=O)Cc1cccc([N+]([O-])=O)c1F)cc(c(c2)Sc3nc(c(OC)c(n3)N4CCOCC4)Nc5cc(nn5)C)F
Name:2-({2-fluoro-4-[(2-fluoro-3-nitrobenzyl)sulfonyl]phenyl}sulfanyl)-5-methoxy-N-(3-methyl-1H-pyrazol-5-yl)-6-(morpholin-4-yl)pyrimidin-4-amine
ChEMBL: CHEMBL5185225
ZINC: ZINC000230585796
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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