Chemical Components in the PDB

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UNY : Summary

Code

UNY

One-letter code

X

Molecule name

(2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide

Formula

C21 H23 F N2 O6 S

Formal charge

0

Molecular weight

450.481 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(c(F)c1)c2ccc3C(=O)N(CC[C](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2
SMILES OpenEye OEToolkits 2.0.6 CC(CCN1Cc2cc(ccc2C1=O)c3ccc(cc3F)OC)(C(=O)NO)S(=O)(=O)C
Canonical SMILES CACTVS 3.385 COc1ccc(c(F)c1)c2ccc3C(=O)N(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@](CCN1Cc2cc(ccc2C1=O)c3ccc(cc3F)OC)(C(=O)NO)S(=O)(=O)C

IUPAC InChI

InChI=1S/C21H23FN2O6S/c1-21(20(26)23-27,31(3,28)29)8-9-24-12-14-10-13(4-6-17(14)19(24)25)16-7-5-15(30-2)11-18(16)22/h4-7,10-11,27H,8-9,12H2,1-3H3,(H,23,26)/t21-/m1/s1

IUPAC InChI key

BYDRVBMZUCDIRW-OAQYLSRUSA-N
UNY

wwPDB Information

Atom count

54 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-09

Last modified at

2019-12-13

Status

Released

Obsoleted

Not Assigned



UNY : 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 O2 O O1 N N N 0 4.514 -2.527 0.854
2 C1 C C1 N N N 0 5.222 -1.738 0.265
3 N N N1 N N N 0 6.561 -1.884 0.29
4 O3 O O2 N N N 0 7.143 -2.96 1.005
5 C C C2 R N N 0 4.603 -0.597 -0.501
6 C19 C C3 N N N 0 4.673 -0.892 -2.0
7 S S S1 N N N 0 5.508 0.934 -0.142
8 C20 C C4 N N N 0 5.155 1.173 1.622
9 O O O3 N N N 0 6.898 0.684 -0.296
10 O1 O O4 N N N 0 4.909 1.995 -0.872
11 C2 C C5 N N N 0 3.14 -0.435 -0.081
12 C3 C C6 N N N 0 2.473 0.628 -0.956
13 N1 N N2 N N N 0 1.045 0.696 -0.638
14 C4 C C7 N N N 0 0.488 1.489 0.294
15 O4 O O5 N N N 0 1.1 2.263 1.004
16 C5 C C8 N Y N 0 -0.972 1.287 0.332
17 C6 C C9 N Y N 0 -1.979 1.86 1.115
18 C7 C C10 N Y N 0 -3.288 1.474 0.941
19 C11 C C11 N N N 0 -0.013 -0.085 -1.288
20 C10 C C12 N Y N 0 -1.306 0.324 -0.626
21 C9 C C13 N Y N 0 -2.612 -0.057 -0.803
22 C8 C C14 N Y N 0 -3.616 0.513 -0.016
23 C12 C C15 N Y N 0 -5.027 0.101 -0.201
24 C13 C C16 N Y N 0 -5.799 -0.268 0.904
25 F F F1 N N N 0 -5.26 -0.25 2.143
26 C18 C C17 N Y N 0 -5.589 0.086 -1.477
27 C17 C C18 N Y N 0 -6.905 -0.293 -1.644
28 C15 C C19 N Y N 0 -7.67 -0.66 -0.545
29 C14 C C20 N Y N 0 -7.114 -0.652 0.727
30 O5 O O6 N N N 0 -8.965 -1.032 -0.716
31 C16 C C21 N N N 0 -9.695 -1.397 0.458
32 H1 H H1 N N N 0 7.127 -1.253 -0.181
33 H2 H H2 N N N 0 8.109 -2.982 0.965
34 H3 H H3 N N N 0 4.129 -1.811 -2.216
35 H4 H H4 N N N 0 4.226 -0.066 -2.554
36 H5 H H5 N N N 0 5.715 -1.007 -2.299
37 H6 H H6 N N N 0 5.523 0.316 2.185
38 H7 H H7 N N N 0 5.65 2.078 1.972
39 H8 H H8 N N N 0 4.079 1.268 1.767
40 H9 H H9 N N N 0 2.62 -1.385 -0.203
41 H10 H H10 N N N 0 3.094 -0.127 0.964
42 H11 H H11 N N N 0 2.935 1.597 -0.765
43 H12 H H12 N N N 0 2.599 0.366 -2.006
44 H13 H H13 N N N 0 -1.729 2.603 1.857
45 H14 H H14 N N N 0 -4.065 1.917 1.547
46 H15 H H15 N N N 0 -0.047 0.144 -2.353
47 H16 H H16 N N N 0 0.162 -1.15 -1.139
48 H17 H H17 N N N 0 -2.863 -0.801 -1.545
49 H18 H H18 N N N 0 -4.996 0.371 -2.332
50 H19 H H19 N N N 0 -7.341 -0.3 -2.632
51 H20 H H20 N N N 0 -7.712 -0.938 1.579
52 H21 H H21 N N N 0 -9.208 -2.244 0.94
53 H22 H H22 N N N 0 -9.722 -0.552 1.146
54 H23 H H23 N N N 0 -10.713 -1.672 0.181



UNY : Chemical Bonds

Total Number of Bonds: 56
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O5 C16 O C sing 1.43 N N
2 O5 C15 O C sing 1.36 N N
3 C17 C15 C C doub 1.39 N Y
4 C17 C18 C C sing 1.38 N Y
5 C15 C14 C C sing 1.39 N Y
6 C18 C12 C C doub 1.39 N Y
7 C14 C13 C C doub 1.38 N Y
8 C12 C13 C C sing 1.4 N Y
9 C12 C8 C C sing 1.48 N N
10 C13 F C F sing 1.35 N N
11 C7 C8 C C doub 1.4 N Y
12 C7 C6 C C sing 1.38 N Y
13 C8 C9 C C sing 1.4 N Y
14 C6 C5 C C doub 1.4 N Y
15 C9 C10 C C doub 1.37 N Y
16 C5 C10 C C sing 1.4 N Y
17 C5 C4 C C sing 1.47 N N
18 C10 C11 C C sing 1.51 N N
19 O4 C4 O C doub 1.22 N N
20 C4 N1 C N sing 1.34 N N
21 C11 N1 C N sing 1.47 N N
22 N1 C3 N C sing 1.46 N N
23 O S O S doub 1.42 N N
24 C3 C2 C C sing 1.53 N N
25 C2 C C C sing 1.53 N N
26 C19 C C C sing 1.53 N N
27 S C20 S C sing 1.81 N N
28 S C S C sing 1.81 N N
29 S O1 S O doub 1.42 N N
30 C C1 C C sing 1.51 N N
31 C1 O2 C O doub 1.21 N N
32 C1 N C N sing 1.35 N N
33 N O3 N O sing 1.42 N N
34 N H1 N H sing 0.97 N N
35 O3 H2 O H sing 0.97 N N
36 C19 H3 C H sing 1.09 N N
37 C19 H4 C H sing 1.09 N N
38 C19 H5 C H sing 1.09 N N
39 C20 H6 C H sing 1.09 N N
40 C20 H7 C H sing 1.09 N N
41 C20 H8 C H sing 1.09 N N
42 C2 H9 C H sing 1.09 N N
43 C2 H10 C H sing 1.09 N N
44 C3 H11 C H sing 1.09 N N
45 C3 H12 C H sing 1.09 N N
46 C6 H13 C H sing 1.08 N N
47 C7 H14 C H sing 1.08 N N
48 C11 H15 C H sing 1.09 N N
49 C11 H16 C H sing 1.09 N N
50 C9 H17 C H sing 1.08 N N
51 C18 H18 C H sing 1.08 N N
52 C17 H19 C H sing 1.08 N N
53 C14 H20 C H sing 1.08 N N
54 C16 H21 C H sing 1.09 N N
55 C16 H22 C H sing 1.09 N N
56 C16 H23 C H sing 1.09 N N



UNY : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
UNY 6i47 Open in New Window Bound ligand 1 1