Chemical Components in the PDB

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1SU : Summary

Code

1SU

One-letter code

X

Molecule name

N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide
OpenEye OEToolkits 1.7.6 N-[7-cyano-6-[4-fluoranyl-3-[2-[3-(trifluoromethyl)phenyl]ethanoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

Formula

C27 H18 F4 N4 O3 S

Formal charge

0

Molecular weight

554.515 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cccc(c1)CC(=O)Nc5c(F)ccc(Oc2ccc3nc(sc3c2C#N)NC(=O)C4CC4)c5
SMILES CACTVS 3.370 Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc5cccc(c5)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5
Canonical SMILES CACTVS 3.370 Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc5cccc(c5)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5

IUPAC InChI

InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)

IUPAC InChI key

OJFKUJDRGJSAQB-UHFFFAOYSA-N
1SU

wwPDB Information

Atom count

57 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-23

Last modified at

2013-07-19

Status

Released

Obsoleted

Not Assigned



1SU : Atoms of Molecule

Total Number of Atoms: 57
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 2.181 -1.747 -2.254
2 C10 C C10 N Y N 0 -1.208 1.406 -0.224
3 C11 C C11 N Y N 0 2.696 -0.722 -1.396
4 C12 C C12 N Y N 0 -5.679 -0.064 1.718
5 C13 C C13 N Y N 0 -7.283 -1.445 0.6
6 C14 C C14 N Y N 0 4.539 0.222 -0.118
7 C15 C C15 N Y N 0 -1.939 2.539 0.103
8 C16 C C16 N Y N 0 -0.139 1.502 -1.102
9 C17 C C17 N Y N 0 1.873 0.336 -0.995
10 C18 C C18 N Y N 0 -1.607 3.765 -0.463
11 C19 C C19 N Y N 0 4.032 -0.775 -0.954
12 C2 C C2 N Y N 0 -5.942 -2.355 2.362
13 C20 C C20 N Y N 0 6.421 -1.019 -0.265
14 C21 C C21 N N N 0 8.507 -0.579 0.764
15 C22 C C22 N N N 0 -3.786 1.337 1.001
16 C23 C C23 N N N 0 10.308 -1.387 2.45
17 C24 C C24 N N N 0 10.76 -0.022 1.928
18 C25 C C25 N N N 0 9.943 -0.952 1.029
19 C26 C C26 N N N 0 -5.001 1.271 1.891
20 C27 C C27 N N N 0 -8.354 -1.617 -0.447
21 C3 C C3 N Y N 0 -5.319 -1.13 2.52
22 C4 C C4 N Y N 0 -6.924 -2.512 1.402
23 C5 C C5 N Y N 0 3.684 1.276 0.27
24 C6 C C6 N Y N 0 2.383 1.325 -0.163
25 C7 C C7 N Y N 0 0.192 2.729 -1.659
26 C8 C C8 N Y N 0 -0.543 3.856 -1.342
27 C9 C C9 N Y N 0 -6.661 -0.221 0.758
28 F35 F F35 N N N 0 -2.316 4.87 -0.145
29 F36 F F36 N N N 0 -9.407 -0.734 -0.186
30 F37 F F37 N N N 0 -7.818 -1.344 -1.71
31 F38 F F38 N N N 0 -8.829 -2.932 -0.416
32 H1 H H1 N N N 0 -7.413 -3.467 1.282
33 H10 H H10 N N N 0 -5.694 2.068 1.619
34 H11 H H11 N N N 0 -5.661 -3.188 2.989
35 H12 H H12 N N N 0 -4.553 -1.007 3.271
36 H13 H H13 N N N 0 -6.942 0.612 0.131
37 H14 H H14 N N N 0 11.069 -2.161 2.559
38 H15 H H15 N N N 0 9.51 -1.404 3.192
39 H16 H H16 N N N 0 10.462 -1.438 0.204
40 H17 H H17 N N N 0 -3.215 3.177 1.594
41 H18 H H18 N N N 0 8.114 -2.166 -0.415
42 H2 H H2 N N N 0 4.061 2.058 0.913
43 H3 H H3 N N N 0 1.747 2.142 0.146
44 H4 H H4 N N N 0 1.023 2.803 -2.346
45 H5 H H5 N N N 0 -0.286 4.809 -1.78
46 H6 H H6 N N N 0 -1.464 0.452 0.214
47 H7 H H7 N N N 0 10.259 0.86 2.328
48 H8 H H8 N N N 0 11.817 0.104 1.694
49 H9 H H9 N N N 0 -4.697 1.393 2.93
50 N28 N N28 N N N 0 1.773 -2.56 -2.934
51 N29 N N29 N Y N 0 5.833 0.023 0.208
52 N30 N N30 N N N 0 -3.019 2.445 0.989
53 N31 N N31 N N N 0 7.741 -1.362 -0.021
54 O32 O O32 N N N 0 8.041 0.427 1.256
55 O33 O O33 N N N 0 -3.499 0.393 0.296
56 O34 O O34 N N N 0 0.584 0.396 -1.416
57 S39 S S39 N Y N 0 5.311 -1.946 -1.266



1SU : Chemical Bonds

Total Number of Bonds: 61
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F36 C27 F C sing 1.4 N N
2 F37 C27 F C sing 1.4 N N
3 C27 F38 C F sing 1.4 N N
4 C27 C13 C C sing 1.51 N N
5 C4 C13 C C doub 1.38 N Y
6 C4 C2 C C sing 1.38 N Y
7 C13 C9 C C sing 1.38 N Y
8 C2 C3 C C doub 1.38 N Y
9 C9 C12 C C doub 1.38 N Y
10 C3 C12 C C sing 1.38 N Y
11 C12 C26 C C sing 1.51 N N
12 C26 C22 C C sing 1.51 N N
13 O33 C22 O C doub 1.21 N N
14 C22 N30 C N sing 1.35 N N
15 N30 C15 N C sing 1.4 N N
16 C10 C15 C C doub 1.39 N Y
17 C10 C16 C C sing 1.39 N Y
18 C15 C18 C C sing 1.39 N Y
19 O34 C16 O C sing 1.36 N N
20 O34 C17 O C sing 1.36 N N
21 C16 C7 C C doub 1.39 N Y
22 C6 C17 C C doub 1.39 N Y
23 C6 C5 C C sing 1.37 N Y
24 C18 F35 C F sing 1.35 N N
25 C18 C8 C C doub 1.38 N Y
26 C17 C11 C C sing 1.4 N Y
27 C5 C14 C C doub 1.41 N Y
28 C11 C1 C C sing 1.43 N N
29 C11 C19 C C doub 1.41 N Y
30 C14 C19 C C sing 1.4 N Y
31 C14 N29 C N sing 1.35 N Y
32 C1 N28 C N trip 1.14 N N
33 C19 S39 C S sing 1.76 N Y
34 N29 C20 N C doub 1.29 N Y
35 C7 C8 C C sing 1.38 N Y
36 C20 S39 C S sing 1.76 N Y
37 C20 N31 C N sing 1.39 N N
38 N31 C21 N C sing 1.35 N N
39 O32 C21 O C doub 1.21 N N
40 C21 C25 C C sing 1.51 N N
41 C23 C24 C C sing 1.53 N N
42 C23 C25 C C sing 1.53 N N
43 C24 C25 C C sing 1.53 N N
44 C4 H1 C H sing 1.08 N N
45 C5 H2 C H sing 1.08 N N
46 C6 H3 C H sing 1.08 N N
47 C7 H4 C H sing 1.08 N N
48 C8 H5 C H sing 1.08 N N
49 C10 H6 C H sing 1.08 N N
50 C24 H7 C H sing 1.09 N N
51 C24 H8 C H sing 1.09 N N
52 C26 H9 C H sing 1.09 N N
53 C26 H10 C H sing 1.09 N N
54 C2 H11 C H sing 1.08 N N
55 C3 H12 C H sing 1.08 N N
56 C9 H13 C H sing 1.08 N N
57 C23 H14 C H sing 1.09 N N
58 C23 H15 C H sing 1.09 N N
59 C25 H16 C H sing 1.09 N N
60 N30 H17 N H sing 0.97 N N
61 N31 H18 N H sing 0.97 N N



1SU : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1SU 4ksp Open in New Window Bound ligand 2 1