Chemical Components in the PDB

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UNZ : Summary

Code

UNZ

One-letter code

X

Molecule name

(2~{S})-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~{S})-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-/m0/s1

IUPAC InChI key

BYDRVBMZUCDIRW-NRFANRHFSA-N
UNZ

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

2018-11-12

Last modified at

2019-12-13

Status

Released

Obsoleted

Not Assigned



UNZ : 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 4.755 1.394 2.04
2 C1 C C1 N N N 0 5.39 0.758 1.226
3 N N N1 N N N 0 6.694 0.497 1.444
4 S S S1 N N N 0 5.197 -1.472 -0.314
5 O3 O O2 N N N 0 7.323 0.966 2.623
6 C C C2 S N N 0 4.719 0.254 -0.025
7 C19 C C3 N N N 0 5.154 1.11 -1.217
8 C20 C C4 N N N 0 4.575 -2.289 1.181
9 O O O3 N N N 0 4.471 -1.962 -1.434
10 O1 O O4 N N N 0 6.616 -1.554 -0.318
11 C2 C C5 N N N 0 3.201 0.342 0.139
12 C3 C C6 N N N 0 2.522 -0.048 -1.176
13 N1 N N2 N N N 0 1.077 0.163 -1.061
14 C4 C C7 N N N 0 0.426 1.299 -1.366
15 O4 O O5 N N N 0 0.954 2.312 -1.781
16 C5 C C8 N Y N 0 -1.02 1.141 -1.125
17 C6 C C9 N Y N 0 -2.099 2.016 -1.28
18 C7 C C10 N Y N 0 -3.373 1.6 -0.968
19 C11 C C11 N N N 0 0.102 -0.832 -0.601
20 C10 C C12 N Y N 0 -1.246 -0.156 -0.652
21 C9 C C13 N Y N 0 -2.516 -0.573 -0.344
22 C8 C C14 N Y N 0 -3.592 0.305 -0.496
23 C12 C C15 N Y N 0 -4.965 -0.139 -0.161
24 C13 C C16 N Y N 0 -5.774 0.646 0.665
25 F F F1 N N N 0 -5.305 1.812 1.16
26 C18 C C17 N Y N 0 -5.456 -1.339 -0.674
27 C17 C C18 N Y N 0 -6.736 -1.748 -0.365
28 C15 C C19 N Y N 0 -7.538 -0.966 0.457
29 C14 C C20 N Y N 0 -7.053 0.227 0.975
30 O5 O O6 N N N 0 -8.799 -1.372 0.758
31 C16 C C21 N N N 0 -9.569 -0.52 1.609
32 H1 H H1 N N N 0 7.202 -0.012 0.793
33 HO3 H H2 N N N 0 8.258 0.73 2.69
34 H191 H H3 N N N 0 6.236 1.047 -1.334
35 H203 H H7 N N N 0 5.053 -1.854 2.059
36 H193 H H4 N N N 0 4.669 0.745 -2.122
37 H192 H H5 N N N 0 4.867 2.147 -1.043
38 H201 H H6 N N N 0 4.801 -3.354 1.134
39 H202 H H8 N N N 0 3.496 -2.149 1.248
40 H22 H H9 N N N 0 2.881 -0.338 0.928
41 H21 H H10 N N N 0 2.922 1.362 0.403
42 H32 H H11 N N N 0 2.916 0.567 -1.985
43 H31 H H12 N N N 0 2.72 -1.099 -1.39
44 H6 H H13 N N N 0 -1.932 3.019 -1.644
45 H7 H H14 N N N 0 -4.205 2.278 -1.087
46 H112 H H15 N N N 0 0.113 -1.7 -1.26
47 H2 H H16 N N N 0 0.33 -1.135 0.421
48 H9 H H17 N N N 0 -2.684 -1.576 0.02
49 H18 H H18 N N N 0 -4.834 -1.949 -1.313
50 H17 H H19 N N N 0 -7.118 -2.675 -0.766
51 H14 H H20 N N N 0 -7.679 0.833 1.613
52 H163 H H21 N N N 0 -9.061 -0.407 2.566
53 H162 H H22 N N N 0 -9.681 0.457 1.139
54 H161 H H23 N N N 0 -10.553 -0.961 1.769



UNZ : 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 C20 S C S sing 1.81 N N
24 C3 C2 C C sing 1.53 N N
25 C2 C C C sing 1.53 N N
26 S O S O doub 1.42 N N
27 S C S C sing 1.81 N N
28 S O1 S O doub 1.42 N N
29 C19 C C C sing 1.53 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 HO3 O H sing 0.97 N N
36 C19 H191 C H sing 1.09 N N
37 C19 H193 C H sing 1.09 N N
38 C19 H192 C H sing 1.09 N N
39 C20 H201 C H sing 1.09 N N
40 C20 H203 C H sing 1.09 N N
41 C20 H202 C H sing 1.09 N N
42 C2 H22 C H sing 1.09 N N
43 C2 H21 C H sing 1.09 N N
44 C3 H32 C H sing 1.09 N N
45 C3 H31 C H sing 1.09 N N
46 C6 H6 C H sing 1.08 N N
47 C7 H7 C H sing 1.08 N N
48 C11 H112 C H sing 1.09 N N
49 C11 H2 C H sing 1.09 N N
50 C9 H9 C H sing 1.08 N N
51 C18 H18 C H sing 1.08 N N
52 C17 H17 C H sing 1.08 N N
53 C14 H14 C H sing 1.08 N N
54 C16 H163 C H sing 1.09 N N
55 C16 H162 C H sing 1.09 N N
56 C16 H161 C H sing 1.09 N N



UNZ : Used in PDB Entries

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