Chemical Components in the PDB

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O9V : Summary

Code

O9V

One-letter code

X

Molecule name

2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-propoxybenzohydrazide

Systematic names

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

Formula

C17 H19 F N2 O4 S

Formal charge

0

Molecular weight

366.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(c1c(c(cc(c1)OCCC)C)F)NNS(c2ccccc2)(=O)=O
SMILES CACTVS 3.385 CCCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 CCCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccccc2)F)C
Canonical SMILES CACTVS 3.385 CCCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccccc2)F)C

IUPAC InChI

InChI=1S/C17H19FN2O4S/c1-3-9-24-13-10-12(2)16(18)15(11-13)17(21)19-20-25(22,23)14-7-5-4-6-8-14/h4-8,10-11,20H,3,9H2,1-2H3,(H,19,21)

IUPAC InChI key

GOFZTZBCDBZRIA-UHFFFAOYSA-N
O9V

wwPDB Information

Atom count

44 (25 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



O9V : Atoms of Molecule

Total Number of Atoms: 44
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C13 C C1 N N N 0 0.816 -1.752 -0.389
2 C20 C C2 N Y N 0 -3.37 -0.077 0.143
3 C21 C C3 N Y N 0 -4.318 0.266 -0.803
4 C22 C C4 N Y N 0 -4.739 1.578 -0.915
5 C24 C C5 N Y N 0 -3.265 2.203 0.865
6 C01 C C6 N N N 0 0.393 5.283 -0.191
7 C02 C C7 N N N 0 1.786 4.674 -0.028
8 C03 C C8 N N N 0 1.687 3.148 -0.097
9 C05 C C9 N Y N 0 3.077 1.223 0.016
10 C06 C C10 N Y N 0 4.312 0.604 0.163
11 C07 C C11 N Y N 0 4.409 -0.774 0.13
12 C08 C C12 N N N 0 5.753 -1.436 0.291
13 C09 C C13 N Y N 0 3.277 -1.547 -0.048
14 C11 C C14 N Y N 0 2.03 -0.932 -0.197
15 C12 C C15 N Y N 0 1.936 0.461 -0.164
16 C23 C C16 N Y N 0 -4.212 2.546 -0.081
17 C25 C C17 N Y N 0 -2.848 0.891 0.981
18 F10 F F1 N N N 0 3.375 -2.894 -0.08
19 N15 N N1 N N N 0 -0.383 -1.156 -0.538
20 N16 N N2 N N N 0 -1.533 -1.934 -0.725
21 O04 O O1 N N N 0 2.989 2.579 0.054
22 O14 O O2 N N N 0 0.901 -2.965 -0.418
23 O18 O O3 N N N 0 -2.336 -1.9 1.608
24 O19 O O4 N N N 0 -3.875 -2.553 -0.25
25 S17 S S1 N N N 0 -2.832 -1.749 0.285
26 H1 H H1 N N N 0 -4.729 -0.491 -1.455
27 H2 H H2 N N N 0 -5.479 1.846 -1.654
28 H3 H H3 N N N 0 -2.857 2.959 1.52
29 H4 H H4 N N N 0 0.463 6.37 -0.141
30 H5 H H5 N N N 0 -0.022 4.99 -1.155
31 H6 H H6 N N N 0 -0.257 4.925 0.608
32 H7 H H7 N N N 0 2.435 5.032 -0.827
33 H8 H H8 N N N 0 2.201 4.967 0.937
34 H9 H H9 N N N 0 1.038 2.79 0.701
35 H10 H H10 N N N 0 1.272 2.855 -1.062
36 H11 H H11 N N N 0 5.2 1.203 0.303
37 H12 H H12 N N N 0 6.215 -1.563 -0.688
38 H13 H H13 N N N 0 6.393 -0.814 0.916
39 H14 H H14 N N N 0 5.624 -2.411 0.76
40 H15 H H15 N N N 0 0.976 0.942 -0.273
41 H16 H H16 N N N 0 -4.541 3.572 -0.169
42 H17 H H17 N N N 0 -2.107 0.622 1.72
43 H18 H H18 N N N 0 -0.451 -0.189 -0.515
44 H19 H H19 N N N 0 -1.569 -2.581 -1.447



O9V : Chemical Bonds

Total Number of Bonds: 45
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C23 C22 C C doub 1.38 N Y
2 C23 C24 C C sing 1.38 N Y
3 C22 C21 C C sing 1.38 N Y
4 C24 C25 C C doub 1.38 N Y
5 C21 C20 C C doub 1.38 N Y
6 C25 C20 C C sing 1.38 N Y
7 C08 C07 C C sing 1.51 N N
8 C20 S17 C S sing 1.76 N N
9 F10 C09 F C sing 1.35 N N
10 C07 C09 C C doub 1.38 N Y
11 C07 C06 C C sing 1.38 N Y
12 O18 S17 O S doub 1.42 N N
13 S17 O19 S O doub 1.42 N N
14 S17 N16 S N sing 1.66 N N
15 C09 C11 C C sing 1.4 N Y
16 N15 N16 N N sing 1.4 N N
17 N15 C13 N C sing 1.35 N N
18 C06 C05 C C doub 1.39 N Y
19 C11 C13 C C sing 1.48 N N
20 C11 C12 C C doub 1.4 N Y
21 C13 O14 C O doub 1.22 N N
22 C05 C12 C C sing 1.38 N Y
23 C05 O04 C O sing 1.36 N N
24 O04 C03 O C sing 1.43 N N
25 C03 C02 C C sing 1.53 N N
26 C02 C01 C C sing 1.53 N N
27 C21 H1 C H sing 1.08 N N
28 C22 H2 C H sing 1.08 N N
29 C24 H3 C H sing 1.08 N N
30 C01 H4 C H sing 1.09 N N
31 C01 H5 C H sing 1.09 N N
32 C01 H6 C H sing 1.09 N N
33 C02 H7 C H sing 1.09 N N
34 C02 H8 C H sing 1.09 N N
35 C03 H9 C H sing 1.09 N N
36 C03 H10 C H sing 1.09 N N
37 C06 H11 C H sing 1.08 N N
38 C08 H12 C H sing 1.09 N N
39 C08 H13 C H sing 1.09 N N
40 C08 H14 C H sing 1.09 N N
41 C12 H15 C H sing 1.08 N N
42 C23 H16 C H sing 1.08 N N
43 C25 H17 C H sing 1.08 N N
44 N15 H18 N H sing 0.97 N N
45 N16 H19 N H sing 0.97 N N



O9V : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
O9V 6pde Open in New Window Bound ligand 1 1