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BioLiP

PDB CCD ID: F4D
Number of entries in BioLiP: 1
Chemical formula: C25 H21 F N6 O4 S
InChI: InChI=1S/C25H21FN6O4S/c26-17-5-11-20(12-6-17)37(33,34)32-21-13-14-22(35-18-7-1-15(2-8-18)23(27)28)31-25(21)36-19-9-3-16(4-10-19)24(29)30/h1-14,32H,(H3,27,28)(H3,29,30)
InChIKey: CVYPHGJZNLYSHQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=N)N)Oc2ccc(c(n2)Oc3ccc(cc3)C(=N)N)NS(=O)(=O)c4ccc(cc4)F
OpenEye OEToolkits 1.7.6[H]/N=C(\c1ccc(cc1)Oc2ccc(c(n2)Oc3ccc(cc3)/C(=N\[H])/N)NS(=O)(=O)c4ccc(cc4)F)/N
CACTVS 3.385NC(=N)c1ccc(Oc2ccc(N[S](=O)(=O)c3ccc(F)cc3)c(Oc4ccc(cc4)C(N)=N)n2)cc1
ACDLabs 12.01Fc1ccc(cc1)S(=O)(=O)Nc4ccc(Oc2ccc(C(=[N@H])N)cc2)nc4Oc3ccc(C(=[N@H])N)cc3
Name:4,4'-[(3-{[(4-fluorophenyl)sulfonyl]amino}pyridine-2,6-diyl)bis(oxy)]dibenzenecarboximidamide
ChEMBL: CHEMBL3099589
ZINC: ZINC000098208856
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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