Chemical Components in the PDB

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O9D : Summary

Code

O9D

One-letter code

X

Molecule name

5-ethoxy-2-fluoro-3-methyl-N'-(phenylsulfonyl)benzohydrazide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-ethoxy-2-fluoro-3-methyl-N'-(phenylsulfonyl)benzohydrazide
OpenEye OEToolkits 2.0.7 5-ethoxy-2-fluoranyl-3-methyl-~{N}'-(phenylsulfonyl)benzohydrazide

Formula

C16 H17 F N2 O4 S

Formal charge

0

Molecular weight

352.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(C(=O)NNS(c1ccccc1)(=O)=O)cc(OCC)cc(c2F)C
SMILES CACTVS 3.385 CCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 CCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccccc2)F)C
Canonical SMILES CACTVS 3.385 CCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccccc2)F)C

IUPAC InChI

InChI=1S/C16H17FN2O4S/c1-3-23-12-9-11(2)15(17)14(10-12)16(20)18-19-24(21,22)13-7-5-4-6-8-13/h4-10,19H,3H2,1-2H3,(H,18,20)

IUPAC InChI key

JKKRGQGRKITOSW-UHFFFAOYSA-N
O9D

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-19

Last modified at

2020-03-27

Status

Released

Obsoleted

Not Assigned



O9D : Atoms of Molecule

Total Number of Atoms: 41
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 2.05 -0.698 -0.197
2 C20 C C2 N Y N 0 -4.311 0.419 -0.814
3 C21 C C3 N Y N 0 -4.753 1.723 -0.936
4 C22 C C4 N Y N 0 -4.241 2.706 -0.109
5 C24 C C5 N Y N 0 -2.843 1.081 0.957
6 C01 C C6 N N N 0 1.743 4.906 -0.104
7 C02 C C7 N N N 0 1.661 3.379 -0.152
8 C04 C C8 N Y N 0 3.071 1.47 -0.003
9 C05 C C9 N Y N 0 4.313 0.868 0.155
10 C06 C C10 N Y N 0 4.427 -0.509 0.132
11 C07 C C11 N N N 0 5.779 -1.154 0.299
12 C08 C C12 N Y N 0 3.304 -1.297 -0.043
13 C11 C C13 N Y N 0 1.94 0.693 -0.179
14 C12 C C14 N N N 0 0.847 -1.534 -0.384
15 C19 C C15 N Y N 0 -3.358 0.097 0.134
16 C23 C C16 N Y N 0 -3.288 2.384 0.839
17 F09 F F1 N N N 0 3.418 -2.643 -0.064
18 N14 N N1 N N N 0 -0.36 -0.954 -0.538
19 N15 N N2 N N N 0 -1.501 -1.747 -0.716
20 O03 O O1 N N N 0 2.968 2.826 0.016
21 O13 O O2 N N N 0 0.945 -2.746 -0.4
22 O17 O O3 N N N 0 -2.302 -1.697 1.618
23 O18 O O4 N N N 0 -3.835 -2.388 -0.231
24 S16 S S1 N N N 0 -2.801 -1.566 0.294
25 H1 H H1 N N N 0 -4.714 -0.35 -1.457
26 H2 H H2 N N N 0 -5.497 1.975 -1.677
27 H3 H H3 N N N 0 -4.585 3.725 -0.204
28 H4 H H4 N N N 0 -2.099 0.83 1.699
29 H5 H H5 N N N 0 0.746 5.328 -0.231
30 H6 H H6 N N N 0 2.149 5.218 0.859
31 H7 H H7 N N N 0 2.393 5.26 -0.904
32 H8 H H8 N N N 0 1.011 3.024 0.648
33 H9 H H9 N N N 0 1.255 3.067 -1.114
34 H10 H H10 N N N 0 5.193 1.478 0.291
35 H11 H H11 N N N 0 6.243 -1.281 -0.679
36 H12 H H12 N N N 0 6.41 -0.519 0.921
37 H13 H H13 N N N 0 5.661 -2.127 0.775
38 H14 H H14 N N N 0 0.975 1.162 -0.301
39 H15 H H15 N N N 0 -2.888 3.152 1.485
40 H16 H H16 N N N 0 -0.439 0.013 -0.526
41 H17 H H17 N N N 0 -1.53 -2.403 -1.431



O9D : Chemical Bonds

Total Number of Bonds: 42
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C22 C21 C C doub 1.38 N Y
2 C22 C23 C C sing 1.38 N Y
3 C21 C20 C C sing 1.38 N Y
4 C23 C24 C C doub 1.38 N Y
5 C20 C19 C C doub 1.38 N Y
6 C24 C19 C C sing 1.38 N Y
7 C19 S16 C S sing 1.76 N N
8 C07 C06 C C sing 1.51 N N
9 F09 C08 F C sing 1.35 N N
10 O18 S16 O S doub 1.42 N N
11 S16 O17 S O doub 1.42 N N
12 S16 N15 S N sing 1.66 N N
13 C06 C08 C C doub 1.38 N Y
14 C06 C05 C C sing 1.38 N Y
15 C08 C10 C C sing 1.4 N Y
16 N14 N15 N N sing 1.4 N N
17 N14 C12 N C sing 1.35 N N
18 C05 C04 C C doub 1.39 N Y
19 C10 C12 C C sing 1.48 N N
20 C10 C11 C C doub 1.4 N Y
21 C12 O13 C O doub 1.22 N N
22 C04 C11 C C sing 1.38 N Y
23 C04 O03 C O sing 1.36 N N
24 C02 O03 C O sing 1.43 N N
25 C02 C01 C C sing 1.53 N N
26 C20 H1 C H sing 1.08 N N
27 C21 H2 C H sing 1.08 N N
28 C22 H3 C H sing 1.08 N N
29 C24 H4 C H sing 1.08 N N
30 C01 H5 C H sing 1.09 N N
31 C01 H6 C H sing 1.09 N N
32 C01 H7 C H sing 1.09 N N
33 C02 H8 C H sing 1.09 N N
34 C02 H9 C H sing 1.09 N N
35 C05 H10 C H sing 1.08 N N
36 C07 H11 C H sing 1.09 N N
37 C07 H12 C H sing 1.09 N N
38 C07 H13 C H sing 1.09 N N
39 C11 H14 C H sing 1.08 N N
40 C23 H15 C H sing 1.08 N N
41 N14 H16 N H sing 0.97 N N
42 N15 H17 N H sing 0.97 N N



O9D : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
O9D 6pd8 Open in New Window Bound ligand 1 1