Chemical Components in the PDB

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R7S : Summary

Code

R7S

One-letter code

X

Molecule name

6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
OpenEye OEToolkits 2.0.7 6-(1,3-benzothiazol-6-ylamino)-4-(cyclopropylamino)-~{N}-[(2~{R})-2-fluoranyl-3-methyl-3-oxidanyl-butyl]pyridine-3-carboxamide

Formula

C21 H24 F N5 O2 S

Formal charge

0

Molecular weight

429.511 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(O)(C)C(F)CNC(=O)c4c(NC1CC1)cc(Nc3ccc2ncsc2c3)nc4
SMILES CACTVS 3.385 CC(C)(O)[CH](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC4CC4
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C(CNC(=O)c1cnc(cc1NC2CC2)Nc3ccc4c(c3)scn4)F)O
Canonical SMILES CACTVS 3.385 CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC4CC4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)([C@@H](CNC(=O)c1cnc(cc1NC2CC2)Nc3ccc4c(c3)scn4)F)O

IUPAC InChI

InChI=1S/C21H24FN5O2S/c1-21(2,29)18(22)10-24-20(28)14-9-23-19(8-16(14)26-12-3-4-12)27-13-5-6-15-17(7-13)30-11-25-15/h5-9,11-12,18,29H,3-4,10H2,1-2H3,(H,24,28)(H2,23,26,27)/t18-/m1/s1

IUPAC InChI key

SHENXRCDBJGWNU-GOSISDBHSA-N
R7S

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-06

Last modified at

2020-06-19

Status

Released

Obsoleted

Not Assigned



R7S : Atoms of Molecule

Total Number of Atoms: 54
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -6.087 4.143 0.402
2 O2 O O1 N N N 0 -6.602 1.97 1.327
3 C3 C C2 N N N 0 -6.461 2.165 -1.078
4 C4 C C3 N N N 0 -5.903 2.63 0.269
5 C6 C C4 R N N 0 -4.414 2.288 0.35
6 C7 C C5 N N N 0 -4.22 0.793 0.093
7 F5 F F1 N N N 0 -3.714 3.022 -0.613
8 N8 N N1 N N N 0 -2.794 0.465 0.17
9 O9 O O2 N N N 0 -3.194 -1.676 -0.264
10 C10 C C6 N N N 0 -2.382 -0.804 -0.024
11 C11 C C7 N N N 0 -1.522 -5.854 -1.221
12 C12 C C8 N N N 0 -1.987 -5.966 0.232
13 C13 C C9 N N N 0 -0.966 -4.897 -0.165
14 N14 N N2 N N N 0 -1.423 -3.506 -0.204
15 N15 N N3 N Y N 0 6.554 2.399 0.359
16 C16 C C10 N Y N 0 6.111 3.392 -0.317
17 S17 S S1 N Y N 0 4.55 3.004 -1.027
18 C18 C C11 N Y N 0 5.18 -0.961 1.035
19 C19 C C12 N Y N 0 6.067 0.07 1.088
20 C20 C C13 N Y N 0 5.801 1.283 0.417
21 C21 C C14 N Y N 0 4.607 1.398 -0.304
22 C22 C C15 N Y N 0 3.707 0.336 -0.352
23 C23 C C16 N Y N 0 3.992 -0.841 0.316
24 N24 N N4 N N N 0 3.09 -1.91 0.27
25 N28 N N5 N Y N 0 1.284 -0.415 0.279
26 C25 C C17 N Y N 0 -0.515 -2.473 -0.039
27 C26 C C18 N Y N 0 0.849 -2.727 0.035
28 C27 C C19 N Y N 0 1.728 -1.664 0.196
29 C29 C C20 N Y N 0 0.002 -0.125 0.214
30 C30 C C21 N Y N 0 -0.95 -1.133 0.054
31 H1 H H1 N N N 0 -5.69 4.474 1.362
32 H2 H H2 N N N 0 -5.554 4.646 -0.405
33 H3 H H3 N N N 0 -7.148 4.387 0.344
34 H4 H H4 N N N 0 -6.3 2.218 2.211
35 H5 H H5 N N N 0 -7.521 2.409 -1.136
36 H6 H H6 N N N 0 -5.928 2.669 -1.885
37 H7 H H7 N N N 0 -6.33 1.087 -1.173
38 H8 H H8 N N N 0 -4.037 2.538 1.342
39 H9 H H9 N N N 0 -4.765 0.221 0.843
40 H10 H H10 N N N 0 -4.596 0.543 -0.899
41 H11 H H11 N N N 0 -2.146 1.161 0.361
42 H12 H H12 N N N 0 -0.856 -6.63 -1.598
43 H13 H H13 N N N 0 -2.228 -5.448 -1.946
44 H14 H H14 N N N 0 -2.999 -5.634 0.464
45 H15 H H15 N N N 0 -1.626 -6.816 0.812
46 H16 H H16 N N N 0 0.066 -5.044 0.154
47 H17 H H17 N N N 0 -2.362 -3.308 -0.346
48 H18 H H18 N N N 0 6.623 4.335 -0.434
49 H19 H H19 N N N 0 5.4 -1.881 1.555
50 H20 H H20 N N N 0 6.982 -0.04 1.65
51 H21 H H21 N N N 0 2.787 0.431 -0.909
52 H22 H H22 N N N 0 3.418 -2.822 0.291
53 H23 H H23 N N N 0 1.221 -3.739 -0.031
54 H24 H H24 N N N 0 -0.317 0.905 0.287



R7S : Chemical Bonds

Total Number of Bonds: 57
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C16 N15 C N doub 1.28 N Y
2 C16 S17 C S sing 1.76 N Y
3 N15 C20 N C sing 1.35 N Y
4 S17 C21 S C sing 1.76 N Y
5 C20 C19 C C doub 1.41 N Y
6 C20 C21 C C sing 1.4 N Y
7 C19 C18 C C sing 1.36 N Y
8 C21 C22 C C doub 1.39 N Y
9 C18 C23 C C doub 1.39 N Y
10 C22 C23 C C sing 1.38 N Y
11 C23 N24 C N sing 1.4 N N
12 N24 C27 N C sing 1.39 N N
13 C27 N28 C N doub 1.33 N Y
14 C27 C26 C C sing 1.39 N Y
15 N28 C29 N C sing 1.32 N Y
16 C26 C25 C C doub 1.39 N Y
17 C12 C13 C C sing 1.53 N N
18 C12 C11 C C sing 1.53 N N
19 C29 C30 C C doub 1.4 N Y
20 C25 C30 C C sing 1.41 N Y
21 C25 N14 C N sing 1.39 N N
22 C13 N14 C N sing 1.46 N N
23 C13 C11 C C sing 1.53 N N
24 C30 C10 C C sing 1.47 N N
25 C10 N8 C N sing 1.35 N N
26 C10 O9 C O doub 1.22 N N
27 N8 C7 N C sing 1.47 N N
28 C7 C6 C C sing 1.53 N N
29 C6 F5 C F sing 1.4 N N
30 C6 C4 C C sing 1.53 N N
31 O2 C4 O C sing 1.43 N N
32 C4 C1 C C sing 1.53 N N
33 C4 C3 C C sing 1.53 N N
34 C1 H1 C H sing 1.09 N N
35 C1 H2 C H sing 1.09 N N
36 C1 H3 C H sing 1.09 N N
37 O2 H4 O H sing 0.97 N N
38 C3 H5 C H sing 1.09 N N
39 C3 H6 C H sing 1.09 N N
40 C3 H7 C H sing 1.09 N N
41 C6 H8 C H sing 1.09 N N
42 C7 H9 C H sing 1.09 N N
43 C7 H10 C H sing 1.09 N N
44 N8 H11 N H sing 0.97 N N
45 C11 H12 C H sing 1.09 N N
46 C11 H13 C H sing 1.09 N N
47 C12 H14 C H sing 1.09 N N
48 C12 H15 C H sing 1.09 N N
49 C13 H16 C H sing 1.09 N N
50 N14 H17 N H sing 0.97 N N
51 C16 H18 C H sing 1.08 N N
52 C18 H19 C H sing 1.08 N N
53 C19 H20 C H sing 1.08 N N
54 C22 H21 C H sing 1.08 N N
55 N24 H22 N H sing 0.97 N N
56 C26 H23 C H sing 1.08 N N
57 C29 H24 C H sing 1.08 N N



R7S : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
R7S 6vql Open in New Window Bound ligand 4 1