Chemical Components in the PDB

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YDY : Summary

Code

YDY

One-letter code

X

Molecule name

(2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide
OpenEye OEToolkits 2.0.7 (2~{S})-~{N}-[(6~{a}~{S},7~{R},9~{a}~{S})-9~{a}-(4-fluorophenyl)sulfonyl-3-[1,1,1,2,3,3,3-heptakis(fluoranyl)propan-2-yl]-5,6,6~{a},7,8,9-hexahydrocyclopenta[f]quinolin-7-yl]-2-methyl-3-methylsulfonyl-2-oxidanyl-propanamide

Formula

C26 H26 F8 N2 O6 S2

Formal charge

0

Molecular weight

678.612 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(C(C(F)(F)F)(F)C(F)(F)F)nc2c(cc1)C3(C(CC2)C(CC3)NC(=O)C(C)(CS(C)(=O)=O)O)S(c4ccc(F)cc4)(=O)=O
SMILES CACTVS 3.385 C[C](O)(C[S](C)(=O)=O)C(=O)N[CH]1CC[C]2([CH]1CCc3nc(ccc23)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4
SMILES OpenEye OEToolkits 2.0.7 CC(CS(=O)(=O)C)(C(=O)NC1CCC2(C1CCc3c2ccc(n3)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c4ccc(cc4)F)O
Canonical SMILES CACTVS 3.385 C[C@@](O)(C[S](C)(=O)=O)C(=O)N[C@@H]1CC[C@@]2([C@H]1CCc3nc(ccc23)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@](CS(=O)(=O)C)(C(=O)N[C@@H]1CC[C@@]2([C@H]1CCc3c2ccc(n3)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c4ccc(cc4)F)O

IUPAC InChI

InChI=1S/C26H26F8N2O6S2/c1-22(38,13-43(2,39)40)21(37)36-19-11-12-23(44(41,42)15-5-3-14(27)4-6-15)16(19)7-9-18-17(23)8-10-20(35-18)24(28,25(29,30)31)26(32,33)34/h3-6,8,10,16,19,38H,7,9,11-13H2,1-2H3,(H,36,37)/t16-,19+,22+,23-/m0/s1

IUPAC InChI key

ABWRUZQNZVGUGR-SYMSJMEQSA-N
YDY

wwPDB Information

Atom count

70 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-23

Last modified at

2021-05-07

Status

Released

Obsoleted

Not Assigned



YDY : Atoms of Molecule

Total Number of Atoms: 70
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -4.191 -0.515 -0.432
2 C2 C C2 N Y N 0 -3.499 -0.556 -1.628
3 C3 C C3 N Y N 0 -2.128 -0.737 -1.603
4 C4 C C4 N Y N 0 -1.485 -0.873 -0.373
5 C5 C C5 N Y N 0 -2.242 -0.82 0.776
6 C7 C C6 S N N 0 -0.002 -1.071 -0.376
7 C8 C C7 S N N 0 0.615 -0.98 1.028
8 C9 C C8 N N N 0 -0.289 -1.703 2.03
9 N6 N N1 N Y N 0 -3.553 -0.64 0.712
10 C10 C C9 N N N 0 -1.616 -0.957 2.141
11 C11 C C10 N N N 0 0.349 -2.503 -0.835
12 C12 C C11 N N N 0 1.766 -2.742 -0.27
13 C13 C C12 R N N 0 1.936 -1.775 0.915
14 C14 C C13 N N N 0 -5.686 -0.32 -0.438
15 F15 F F1 N N N 0 -6.136 -0.214 -1.758
16 S16 S S1 N N N 0 0.778 0.145 -1.473
17 C17 C C14 N Y N 0 0.462 1.698 -0.703
18 O18 O O1 N N N 0 2.193 0.015 -1.434
19 O19 O O2 N N N 0 0.083 0.219 -2.71
20 C20 C C15 N Y N 0 1.417 2.269 0.118
21 C21 C C16 N Y N 0 1.17 3.487 0.722
22 C22 C C17 N Y N 0 -0.033 4.136 0.505
23 C23 C C18 N Y N 0 -0.989 3.563 -0.318
24 C24 C C19 N Y N 0 -0.738 2.347 -0.925
25 F25 F F2 N N N 0 -0.276 5.326 1.095
26 N26 N N2 N N N 0 3.052 -0.861 0.661
27 C27 C C20 N N N 0 4.321 -1.306 0.75
28 C28 C C21 S N N 0 5.469 -0.365 0.489
29 O29 O O3 N N N 0 4.539 -2.463 1.041
30 C30 C C22 N N N 0 5.803 0.401 1.77
31 C31 C C23 N N N 0 6.693 -1.167 0.041
32 O32 O O4 N N N 0 5.103 0.559 -0.538
33 S33 S S2 N N N 0 8.115 -0.054 -0.132
34 O34 O O5 N N N 0 8.449 0.456 1.152
35 C35 C C24 N N N 0 9.422 -1.195 -0.659
36 O36 O O6 N N N 0 7.852 0.855 -1.192
37 C37 C C25 N N N 0 -6.359 -1.518 0.235
38 C38 C C26 N N N 0 -6.036 0.958 0.325
39 F39 F F3 N N N 0 -6.038 -2.687 -0.463
40 F40 F F4 N N N 0 -5.908 -1.624 1.556
41 F41 F F5 N N N 0 -7.746 -1.337 0.23
42 F42 F F6 N N N 0 -7.424 1.139 0.32
43 F43 F F7 N N N 0 -5.585 0.852 1.645
44 F44 F F8 N N N 0 -5.421 2.053 -0.291
45 H45 H H1 N N N 0 -4.021 -0.449 -2.567
46 H46 H H2 N N N 0 -1.563 -0.773 -2.523
47 H47 H H3 N N N 0 0.783 0.056 1.322
48 H48 H H4 N N N 0 -0.472 -2.721 1.686
49 H49 H H5 N N N 0 0.196 -1.729 3.005
50 H50 H H6 N N N 0 -1.44 0.034 2.559
51 H51 H H7 N N N 0 -2.289 -1.511 2.794
52 H52 H H8 N N N 0 -0.355 -3.222 -0.417
53 H53 H H9 N N N 0 0.357 -2.564 -1.924
54 H55 H H10 N N N 0 1.862 -3.773 0.072
55 H54 H H11 N N N 0 2.513 -2.531 -1.035
56 H56 H H12 N N N 0 2.114 -2.336 1.832
57 H57 H H13 N N N 0 2.355 1.762 0.288
58 H58 H H14 N N N 0 1.916 3.932 1.364
59 H59 H H15 N N N 0 -1.928 4.068 -0.488
60 H60 H H16 N N N 0 -1.481 1.902 -1.57
61 H61 H H17 N N N 0 2.878 0.064 0.428
62 H64 H H18 N N N 0 6.082 -0.304 2.553
63 H63 H H19 N N N 0 6.633 1.081 1.581
64 H62 H H20 N N N 0 4.931 0.972 2.089
65 H65 H H21 N N N 0 6.918 -1.932 0.784
66 H66 H H22 N N N 0 6.485 -1.642 -0.918
67 H67 H H23 N N N 0 4.878 0.142 -1.381
68 H70 H H24 N N N 0 9.134 -1.669 -1.597
69 H68 H H25 N N N 0 10.351 -0.643 -0.801
70 H69 H H26 N N N 0 9.568 -1.959 0.105



YDY : Chemical Bonds

Total Number of Bonds: 73
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O36 S33 O S doub 1.42 N N
2 O34 S33 O S doub 1.42 N N
3 S33 C31 S C sing 1.81 N N
4 S33 C35 S C sing 1.81 N N
5 O19 S16 O S doub 1.42 N N
6 C31 C28 C C sing 1.53 N N
7 O32 C28 O C sing 1.43 N N
8 C11 C12 C C sing 1.54 N N
9 C11 C7 C C sing 1.54 N N
10 O18 S16 O S doub 1.42 N N
11 S16 C7 S C sing 1.81 N N
12 S16 C17 S C sing 1.76 N N
13 C3 C2 C C doub 1.38 N Y
14 C3 C4 C C sing 1.39 N Y
15 F42 C38 F C sing 1.4 N N
16 C28 C27 C C sing 1.51 N N
17 C28 C30 C C sing 1.53 N N
18 C2 C1 C C sing 1.38 N Y
19 C12 C13 C C sing 1.54 N N
20 F43 C38 F C sing 1.4 N N
21 C7 C4 C C sing 1.5 N N
22 C7 C8 C C sing 1.54 N N
23 N26 C27 N C sing 1.35 N N
24 N26 C13 N C sing 1.46 N N
25 C27 O29 C O doub 1.21 N N
26 C4 C5 C C doub 1.38 N Y
27 C38 F44 C F sing 1.4 N N
28 C38 C14 C C sing 1.53 N N
29 C17 C20 C C doub 1.38 N Y
30 C17 C24 C C sing 1.38 N Y
31 C20 C21 C C sing 1.38 N Y
32 C13 C8 C C sing 1.55 N N
33 C1 C14 C C sing 1.51 N N
34 C1 N6 C N doub 1.32 N Y
35 F41 C37 F C sing 1.4 N N
36 C8 C9 C C sing 1.53 N N
37 C24 C23 C C doub 1.38 N Y
38 C14 C37 C C sing 1.53 N N
39 C14 F15 C F sing 1.4 N N
40 C21 C22 C C doub 1.38 N Y
41 C5 N6 C N sing 1.32 N Y
42 C5 C10 C C sing 1.51 N N
43 C37 F40 C F sing 1.4 N N
44 C37 F39 C F sing 1.4 N N
45 C23 C22 C C sing 1.39 N Y
46 C22 F25 C F sing 1.35 N N
47 C9 C10 C C sing 1.53 N N
48 C2 H45 C H sing 1.08 N N
49 C3 H46 C H sing 1.08 N N
50 C8 H47 C H sing 1.09 N N
51 C9 H48 C H sing 1.09 N N
52 C9 H49 C H sing 1.09 N N
53 C10 H50 C H sing 1.09 N N
54 C10 H51 C H sing 1.09 N N
55 C11 H52 C H sing 1.09 N N
56 C11 H53 C H sing 1.09 N N
57 C12 H55 C H sing 1.09 N N
58 C12 H54 C H sing 1.09 N N
59 C13 H56 C H sing 1.09 N N
60 C20 H57 C H sing 1.08 N N
61 C21 H58 C H sing 1.08 N N
62 C23 H59 C H sing 1.08 N N
63 C24 H60 C H sing 1.08 N N
64 N26 H61 N H sing 0.97 N N
65 C30 H64 C H sing 1.09 N N
66 C30 H63 C H sing 1.09 N N
67 C30 H62 C H sing 1.09 N N
68 C31 H65 C H sing 1.09 N N
69 C31 H66 C H sing 1.09 N N
70 O32 H67 O H sing 0.97 N N
71 C35 H70 C H sing 1.09 N N
72 C35 H68 C H sing 1.09 N N
73 C35 H69 C H sing 1.09 N N



YDY : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
YDY 7luk Open in New Window Bound ligand 1 1