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BioLiP

PDB CCD ID: UN8
Number of entries in BioLiP: 1
Chemical formula: C27 H28 F N7 O4 S
InChI: InChI=1S/C27H28FN7O4S/c1-3-4-13-34-25-24(26(36)35(27(34)37)15-19-7-5-6-8-21(19)28)30-22(31-25)14-18-9-11-20(12-10-18)32-40(38,39)23-16-33(2)17-29-23/h5-12,16-17,32H,3-4,13-15H2,1-2H3,(H,30,31)
InChIKey: OWJCXBGUTOMZTE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1ncn(c1)C)Nc2ccc(cc2)Cc4nc3N(C(=O)N(C(=O)c3n4)Cc5ccccc5F)CCCC
OpenEye OEToolkits 1.5.0CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NS(=O)(=O)c4cn(cn4)C)C(=O)N(C1=O)Cc5ccccc5F
CACTVS 3.341CCCCN1C(=O)N(Cc2ccccc2F)C(=O)c3[nH]c(Cc4ccc(N[S](=O)(=O)c5cn(C)cn5)cc4)nc13
Name:N-(4-{[3-BUTYL-1-(2-FLUOROBENZYL)-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL]METHYL}PHENYL)-1-METHYL-1H-IMIDAZOLE-4-SULFONAMIDE
ChEMBL: CHEMBL245018
ZINC: ZINC000016052078
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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