Chemical Components in the PDB

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2Y6 : Summary

Code

2Y6

One-letter code

X

Molecule name

N-[(R)-(2-chlorophenyl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(R)-(2-chlorophenyl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide
OpenEye OEToolkits 1.7.6 N-[(R)-(2-chlorophenyl)-[7-[4-(2-oxidanylpropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide

Formula

C26 H25 Cl N2 O3 S2

Formal charge

0

Molecular weight

513.071 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccccc1C(c3sc2c(cccc2c3)c4nccc(c4)C(O)(C)C)NS(=O)(=O)C5CC5
SMILES CACTVS 3.385 CC(C)(O)c1ccnc(c1)c2cccc3cc(sc23)[CH](N[S](=O)(=O)C4CC4)c5ccccc5Cl
SMILES OpenEye OEToolkits 1.7.6 CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)C(c4ccccc4Cl)NS(=O)(=O)C5CC5)O
Canonical SMILES CACTVS 3.385 CC(C)(O)c1ccnc(c1)c2cccc3cc(sc23)[C@H](N[S](=O)(=O)C4CC4)c5ccccc5Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)[C@@H](c4ccccc4Cl)NS(=O)(=O)C5CC5)O

IUPAC InChI

InChI=1S/C26H25ClN2O3S2/c1-26(2,30)17-12-13-28-22(15-17)20-8-5-6-16-14-23(33-25(16)20)24(19-7-3-4-9-21(19)27)29-34(31,32)18-10-11-18/h3-9,12-15,18,24,29-30H,10-11H2,1-2H3/t24-/m1/s1

IUPAC InChI key

CNKIRALQQHARGB-XMMPIXPASA-N
2Y6

wwPDB Information

Atom count

59 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-10

Last modified at

2015-03-13

Status

Released

Obsoleted

Not Assigned



2Y6 : Atoms of Molecule

Total Number of Atoms: 59
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CL1 CL CL1 N N N 0 -3.377 -2.95 0.181
2 C23 C C23 N Y N 0 -3.323 -1.709 1.393
3 C22 C C22 N Y N 0 -3.698 -1.995 2.694
4 C21 C C21 N Y N 0 -3.654 -1.006 3.658
5 C20 C C20 N Y N 0 -3.235 0.268 3.324
6 C19 C C19 N Y N 0 -2.859 0.554 2.025
7 C18 C C18 N Y N 0 -2.898 -0.435 1.06
8 C17 C C17 R N N 0 -2.482 -0.124 -0.355
9 N2 N N2 N N N 0 -2.539 1.323 -0.574
10 S2 S S2 N N N 0 -3.891 2.007 -1.24
11 O2 O O2 N N N 0 -3.579 3.391 -1.322
12 O3 O O3 N N N 0 -4.132 1.24 -2.411
13 C24 C C24 N N N 0 -5.195 1.721 -0.012
14 C25 C C25 N N N 0 -6.62 2.137 -0.384
15 C26 C C26 N N N 0 -6.244 0.654 -0.331
16 C8 C C8 N Y N 0 -1.075 -0.613 -0.584
17 C7 C C7 N Y N 0 -0.77 -1.74 -1.195
18 S1 S S1 N Y N 0 0.365 0.25 -0.078
19 C5 C C5 N Y N 0 1.422 -0.997 -0.729
20 C6 C C6 N Y N 0 0.655 -2.011 -1.304
21 C3 C C3 N Y N 0 1.311 -3.115 -1.89
22 C2 C C2 N Y N 0 2.681 -3.192 -1.893
23 C1 C C1 N Y N 0 3.446 -2.187 -1.322
24 C4 C C4 N Y N 0 2.828 -1.089 -0.743
25 C9 C C9 N Y N 0 3.647 -0.015 -0.133
26 C13 C C13 N Y N 0 5.037 -0.115 -0.144
27 N1 N N1 N Y N 0 3.051 1.036 0.415
28 C10 C C10 N Y N 0 3.742 2.012 0.967
29 C11 C C11 N Y N 0 5.124 1.975 0.995
30 C12 C C12 N Y N 0 5.788 0.896 0.429
31 C14 C C14 N N N 0 7.293 0.825 0.442
32 C15 C C15 N N N 0 7.872 2.241 0.414
33 C16 C C16 N N N 0 7.759 0.109 1.712
34 O1 O O1 N N N 0 7.746 0.102 -0.704
35 H1 H H1 N N N 0 -4.027 -2.99 2.955
36 H2 H H2 N N N 0 -3.948 -1.229 4.674
37 H3 H H3 N N N 0 -3.201 1.041 4.078
38 H4 H H4 N N N 0 -2.532 1.55 1.765
39 H5 H H5 N N N 0 -3.158 -0.624 -1.049
40 H6 H H6 N N N 0 -1.784 1.88 -0.328
41 H7 H H7 N N N 0 -4.894 1.834 1.029
42 H8 H H8 N N N 0 -7.256 2.523 0.412
43 H9 H H9 N N N 0 -6.774 2.582 -1.367
44 H10 H H10 N N N 0 -6.151 0.124 -1.28
45 H11 H H11 N N N 0 -6.633 0.065 0.5
46 H12 H H12 N N N 0 -1.521 -2.411 -1.585
47 H13 H H13 N N N 0 0.73 -3.907 -2.339
48 H14 H H14 N N N 0 3.168 -4.043 -2.345
49 H15 H H15 N N N 0 4.523 -2.258 -1.33
50 H16 H H16 N N N 0 5.521 -0.969 -0.594
51 H17 H H17 N N N 0 3.223 2.853 1.404
52 H18 H H18 N N N 0 5.682 2.78 1.451
53 H19 H H19 N N N 0 7.54 2.75 -0.491
54 H20 H H20 N N N 0 7.526 2.792 1.288
55 H21 H H21 N N N 0 8.96 2.189 0.423
56 H22 H H22 N N N 0 8.848 0.058 1.722
57 H23 H H23 N N N 0 7.414 0.661 2.587
58 H24 H H24 N N N 0 7.347 -0.899 1.733
59 H25 H H25 N N N 0 7.487 0.499 -1.547



2Y6 : Chemical Bonds

Total Number of Bonds: 63
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C16 C14 C C sing 1.53 N N
2 C15 C14 C C sing 1.53 N N
3 C14 O1 C O sing 1.43 N N
4 C14 C12 C C sing 1.51 N N
5 C11 C12 C C doub 1.39 N Y
6 C11 C10 C C sing 1.38 N Y
7 C12 C13 C C sing 1.38 N Y
8 C10 N1 C N doub 1.32 N Y
9 C13 C9 C C doub 1.39 N Y
10 N1 C9 N C sing 1.33 N Y
11 C9 C4 C C sing 1.48 N N
12 C22 C21 C C doub 1.38 N Y
13 C22 C23 C C sing 1.38 N Y
14 C21 C20 C C sing 1.38 N Y
15 C4 C1 C C doub 1.39 N Y
16 C4 C5 C C sing 1.41 N Y
17 CL1 C23 CL C sing 1.74 N N
18 C23 C18 C C doub 1.38 N Y
19 C1 C2 C C sing 1.39 N Y
20 S1 C5 S C sing 1.76 N Y
21 S1 C8 S C sing 1.75 N Y
22 C20 C19 C C doub 1.38 N Y
23 C5 C6 C C doub 1.4 N Y
24 C18 C19 C C sing 1.38 N Y
25 C18 C17 C C sing 1.51 N N
26 C2 C3 C C doub 1.37 N Y
27 C8 C17 C C sing 1.51 N N
28 C8 C7 C C doub 1.32 N Y
29 C6 C3 C C sing 1.41 N Y
30 C6 C7 C C sing 1.45 N Y
31 C17 N2 C N sing 1.46 N N
32 N2 S2 N S sing 1.66 N N
33 O3 S2 O S doub 1.42 N N
34 C25 C26 C C sing 1.53 N N
35 C25 C24 C C sing 1.53 N N
36 S2 C24 S C sing 1.81 N N
37 S2 O2 S O doub 1.42 N N
38 C26 C24 C C sing 1.53 N N
39 C22 H1 C H sing 1.08 N N
40 C21 H2 C H sing 1.08 N N
41 C20 H3 C H sing 1.08 N N
42 C19 H4 C H sing 1.08 N N
43 C17 H5 C H sing 1.09 N N
44 N2 H6 N H sing 0.97 N N
45 C24 H7 C H sing 1.09 N N
46 C25 H8 C H sing 1.09 N N
47 C25 H9 C H sing 1.09 N N
48 C26 H10 C H sing 1.09 N N
49 C26 H11 C H sing 1.09 N N
50 C7 H12 C H sing 1.08 N N
51 C3 H13 C H sing 1.08 N N
52 C2 H14 C H sing 1.08 N N
53 C1 H15 C H sing 1.08 N N
54 C13 H16 C H sing 1.08 N N
55 C10 H17 C H sing 1.08 N N
56 C11 H18 C H sing 1.08 N N
57 C15 H19 C H sing 1.09 N N
58 C15 H20 C H sing 1.09 N N
59 C15 H21 C H sing 1.09 N N
60 C16 H22 C H sing 1.09 N N
61 C16 H23 C H sing 1.09 N N
62 C16 H24 C H sing 1.09 N N
63 O1 H25 O H sing 0.97 N N



2Y6 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2Y6 4pxs Open in New Window Bound ligand 2 1