T1T

7-(3-(trifluoromethyl)-1H-pyrazol-4yl)-3,8,10,11-tetrahydropyrazolo[4,3-f]thiopyrano[3,4-c]quinoline 9-oxide

Created:	2020-12-11
Last modified:	2021-08-04

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1 entries where T1T is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	1
Bond Count	43
Aromatic Bond Count	20

2D diagram of T1T

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Chemical Component Summary
Name	7-(3-(trifluoromethyl)-1H-pyrazol-4yl)-3,8,10,11-tetrahydropyrazolo[4,3-f]thiopyrano[3,4-c]quinoline 9-oxide
Formula	C₁₇ H₁₂ F₃ N₅ O S
Molecular Weight	391.37
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	FC(F)(F)c1[nH]ncc1c2nc3ccc4[nH]ncc4c3c5CC[S](=O)Cc25
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c3c1[nH]nc3)c4c(c(n2)c5cn[nH]c5C(F)(F)F)CS(=O)CC4
Canonical SMILES	CACTVS	3.385	FC(F)(F)c1[nH]ncc1c2nc3ccc4[nH]ncc4c3c5CC[S@@](=O)Cc25
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c3c1[nH]nc3)c4c(c(n2)c5cn[nH]c5C(F)(F)F)CS(=O)CC4
InChI	InChI	1.03	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	InChI	1.03	UGLMDRPTTBWXIB-HHHXNRCGSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.