Chemical Components in the PDB

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G1T : Summary

Code

G1T

One-letter code

X

Molecule name

8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one

Formula

C14 H14 F3 N3 O2 S

Formal charge

0

Molecular weight

345.34 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 ONc1cc(cc2C(=O)N=C(Sc12)N3CCCCC3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 c1c(cc(c2c1C(=O)N=C(S2)N3CCCCC3)NO)C(F)(F)F
Canonical SMILES CACTVS 3.385 ONc1cc(cc2C(=O)N=C(Sc12)N3CCCCC3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(cc(c2c1C(=O)N=C(S2)N3CCCCC3)NO)C(F)(F)F

IUPAC InChI

InChI=1S/C14H14F3N3O2S/c15-14(16,17)8-6-9-11(10(7-8)19-22)23-13(18-12(9)21)20-4-2-1-3-5-20/h6-7,19,22H,1-5H2

IUPAC InChI key

NFTFZGDVDRYPDT-UHFFFAOYSA-N
G1T

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-22

Last modified at

2018-09-14

Status

Released

Obsoleted

Not Assigned



G1T : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 -1.709 1.486 -0.25
2 N3 N N2 N N N 0 1.183 -2.922 -0.059
3 C4 C C1 N Y N 0 0.693 0.762 -0.095
4 C5 C C2 N Y N 0 0.442 -0.625 -0.11
5 C6 C C3 N Y N 0 1.463 -1.552 -0.043
6 C7 C C4 N N N 0 -0.418 1.71 -0.168
7 C8 C C5 N N N 0 -2.322 0.309 -0.289
8 C10 C C6 N N N 0 -5.382 -1.202 0.686
9 C13 C C7 N N N 0 -4.535 1.388 -0.431
10 F3 F F1 N N N 0 5.321 -0.368 0.207
11 C14 C C8 N N N 0 4.465 0.737 0.148
12 F1 F F2 N N N 0 4.626 1.512 1.302
13 F2 F F3 N N N 0 4.775 1.507 -0.978
14 C2 C C9 N Y N 0 3.038 0.263 0.056
15 C3 C C10 N Y N 0 2.023 1.19 -0.01
16 O1 O O1 N N N 0 -0.097 2.886 -0.148
17 S S S1 N N N 0 -1.272 -1.071 -0.22
18 O2 O O2 N N N 0 2.24 -3.861 0.01
19 C1 C C11 N Y N 0 2.774 -1.099 0.042
20 N2 N N3 N N N 0 -3.683 0.192 -0.376
21 C12 C C12 N N N 0 -5.595 1.289 0.671
22 C11 C C13 N N N 0 -6.355 -0.031 0.526
23 C9 C C14 N N N 0 -4.32 -1.132 -0.416
24 H1 H H1 N N N 0 0.265 -3.228 -0.119
25 H2 H H2 N N N 0 -4.899 -1.143 1.661
26 H3 H H3 N N N 0 -5.928 -2.142 0.606
27 H4 H H4 N N N 0 -3.926 2.278 -0.274
28 H5 H H5 N N N 0 -5.024 1.446 -1.404
29 H6 H H6 N N N 0 2.253 2.245 0.002
30 H7 H H7 N N N 0 1.949 -4.783 -0.007
31 H8 H H8 N N N 0 3.588 -1.807 0.094
32 H9 H H9 N N N 0 -5.11 1.325 1.646
33 H10 H H10 N N N 0 -6.292 2.123 0.581
34 H11 H H11 N N N 0 -6.819 -0.076 -0.459
35 H12 H H12 N N N 0 -7.126 -0.092 1.294
36 H13 H H13 N N N 0 -3.569 -1.904 -0.249
37 H14 H H14 N N N 0 -4.791 -1.281 -1.388



G1T : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F2 C14 F C sing 1.4 N N
2 F3 C14 F C sing 1.4 N N
3 C14 F1 C F sing 1.4 N N
4 C14 C2 C C sing 1.51 N N
5 O1 C7 O C doub 1.22 N N
6 C3 C2 C C doub 1.38 N Y
7 C3 C4 C C sing 1.4 N Y
8 C2 C1 C C sing 1.39 N Y
9 C7 C4 C C sing 1.46 N N
10 C7 N1 C N sing 1.31 N N
11 C4 C5 C C doub 1.41 N Y
12 N1 C8 N C doub 1.33 N N
13 C1 C6 C C doub 1.39 N Y
14 C5 C6 C C sing 1.38 N Y
15 C5 S C S sing 1.77 N N
16 C6 N3 C N sing 1.4 N N
17 C8 N2 C N sing 1.37 N N
18 C8 S C S sing 1.74 N N
19 C9 N2 C N sing 1.47 N N
20 C9 C10 C C sing 1.53 N N
21 N2 C13 N C sing 1.47 N N
22 C10 C11 C C sing 1.53 N N
23 N3 O2 N O sing 1.42 N N
24 C13 C12 C C sing 1.53 N N
25 C11 C12 C C sing 1.53 N N
26 N3 H1 N H sing 0.97 N N
27 C10 H2 C H sing 1.09 N N
28 C10 H3 C H sing 1.09 N N
29 C13 H4 C H sing 1.09 N N
30 C13 H5 C H sing 1.09 N N
31 C3 H6 C H sing 1.08 N N
32 O2 H7 O H sing 0.97 N N
33 C1 H8 C H sing 1.08 N N
34 C12 H9 C H sing 1.09 N N
35 C12 H10 C H sing 1.09 N N
36 C11 H11 C H sing 1.09 N N
37 C11 H12 C H sing 1.09 N N
38 C9 H13 C H sing 1.09 N N
39 C9 H14 C H sing 1.09 N N



G1T : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
G1T 6hfv Open in New Window Bound ligand 2 1
G1T 6hfw Open in New Window Bound ligand 2 1