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BioLiP

PDB CCD ID: 386
Number of entries in BioLiP: 2
Chemical formula: C20 H10 F5 N5 O5 S
InChI: InChI=1S/C20H10F5N5O5S/c21-19(22,23)33-12-4-2-1-3-8(12)15(31)30-18-28-11(7-36-18)16(32)29-17-26-9-5-13-14(6-10(9)27-17)35-20(24,25)34-13/h1-7H,(H,28,30,31)(H2,26,27,29,32)
InChIKey: DVVVOLSRHWJCHV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc4nc(C(=O)Nc3nc2cc1OC(F)(F)Oc1cc2n3)cs4)c5ccccc5OC(F)(F)F
CACTVS 3.385FC(F)(F)Oc1ccccc1C(=O)Nc2scc(n2)C(=O)Nc3[nH]c4cc5OC(F)(F)Oc5cc4n3
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)Nc2nc(cs2)C(=O)Nc3[nH]c4cc5c(cc4n3)OC(O5)(F)F)OC(F)(F)F
Name:N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-{[2-(trifluoromethoxy)benzoyl]amino}-1,3-thiazole-4-carboxamide
ChEMBL: CHEMBL3337845
ZINC: ZINC000098208406
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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