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BioLiP

PDB CCD ID: T1T
Number of entries in BioLiP: 2
Chemical formula: C17 H12 F3 N5 O S
InChI: InChI=1S/C17H12F3N5OS/c18-17(19,20)16-10(6-22-25-16)15-11-7-27(26)4-3-8(11)14-9-5-21-24-12(9)1-2-13(14)23-15/h1-2,5-6H,3-4,7H2,(H,21,24)(H,22,25)/t27-/m1/s1
InChIKey: UGLMDRPTTBWXIB-HHHXNRCGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1[nH]ncc1c2nc3ccc4[nH]ncc4c3c5CC[S@@](=O)Cc25
CACTVS 3.385FC(F)(F)c1[nH]ncc1c2nc3ccc4[nH]ncc4c3c5CC[S](=O)Cc25
OpenEye OEToolkits 2.0.7c1cc2c(c3c1[nH]nc3)c4c(c(n2)c5cn[nH]c5C(F)(F)F)CS(=O)CC4
Name:7-(3-(trifluoromethyl)-1H-pyrazol-4yl)-3,8,10,11-tetrahydropyrazolo[4,3-f]thiopyrano[3,4-c]quinoline 9-oxide
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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