Chemical Components in the PDB

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O9G : Summary

Code

O9G

One-letter code

X

Molecule name

2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(1H-pyrazol-1-yl)benzohydrazide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(1H-pyrazol-1-yl)benzohydrazide
OpenEye OEToolkits 2.0.7 2-fluoranyl-3-methyl-~{N}'-(phenylsulfonyl)-5-pyrazol-1-yl-benzohydrazide

Formula

C17 H15 F N4 O3 S

Formal charge

0

Molecular weight

374.389 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3n(c1cc(c(c(C)c1)F)C(=O)NNS(c2ccccc2)(=O)=O)ncc3
SMILES CACTVS 3.385 Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)n3cccn3
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)n3cccn3
Canonical SMILES CACTVS 3.385 Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)n3cccn3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)n3cccn3

IUPAC InChI

InChI=1S/C17H15FN4O3S/c1-12-10-13(22-9-5-8-19-22)11-15(16(12)18)17(23)20-21-26(24,25)14-6-3-2-4-7-14/h2-11,21H,1H3,(H,20,23)

IUPAC InChI key

HKELVRVKFVSBKX-UHFFFAOYSA-N
O9G

wwPDB Information

Atom count

41 (26 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



O9G : 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 -2.188 2.924 0.087
2 C21 C C2 N Y N 0 3.582 0.558 -0.131
3 C22 C C3 N Y N 0 4.456 1.056 0.818
4 C02 C C7 N Y N 0 -3.92 -1.607 -0.117
5 C24 C C4 N Y N 0 3.913 3.289 0.145
6 C26 C C5 N Y N 0 2.879 1.425 -0.946
7 C01 C C6 N N N 0 -5.114 -2.51 -0.292
8 C03 C C8 N Y N 0 -2.66 -2.153 0.046
9 C05 C C9 N Y N 0 -1.552 -1.315 0.208
10 C06 C C10 N Y N 0 -1.725 0.07 0.205
11 C07 C C11 N Y N 0 -2.992 0.605 0.041
12 C08 C C12 N Y N 0 -4.087 -0.235 -0.126
13 C11 C C13 N Y N 0 -2.772 4.144 0.063
14 C12 C C14 N Y N 0 -4.157 3.957 -0.005
15 C14 C C15 N N N 0 -0.204 -1.893 0.383
16 C23 C C16 N Y N 0 4.621 2.421 0.956
17 C25 C C17 N Y N 0 3.045 2.79 -0.808
18 F04 F F1 N N N 0 -2.5 -3.495 0.049
19 N09 N N1 N Y N 0 -3.17 1.996 0.037
20 N13 N N2 N Y N 0 -4.397 2.67 -0.02
21 N16 N N3 N N N 0 0.862 -1.083 0.539
22 N17 N N4 N N N 0 2.14 -1.632 0.705
23 O15 O O1 N N N 0 -0.056 -3.1 0.386
24 O19 O O2 N N N 0 2.902 -1.398 -1.63
25 O20 O O3 N N N 0 4.552 -1.784 0.207
26 S18 S S1 N N N 0 3.371 -1.183 -0.307
27 H1 H H1 N N N 0 -1.127 2.727 0.133
28 H2 H H2 N N N 0 5.009 0.378 1.451
29 H3 H H3 N N N 0 4.042 4.356 0.253
30 H4 H H4 N N N 0 2.2 1.036 -1.69
31 H5 H H5 N N N 0 -5.54 -2.742 0.684
32 H6 H H6 N N N 0 -5.862 -2.008 -0.905
33 H7 H H7 N N N 0 -4.802 -3.433 -0.782
34 H8 H H8 N N N 0 -0.874 0.722 0.33
35 H9 H H9 N N N 0 -5.073 0.186 -0.258
36 H10 H H10 N N N 0 -2.26 5.095 0.091
37 H11 H H11 N N N 0 -4.901 4.74 -0.037
38 H12 H H12 N N N 0 5.299 2.811 1.701
39 H13 H H13 N N N 0 2.492 3.468 -1.442
40 H14 H H14 N N N 0 0.743 -0.12 0.537
41 H15 H H15 N N N 0 2.304 -2.274 1.413



O9G : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C24 C23 C C doub 1.38 N Y
2 C24 C25 C C sing 1.38 N Y
3 C23 C22 C C sing 1.38 N Y
4 C25 C26 C C doub 1.38 N Y
5 C22 C21 C C doub 1.38 N Y
6 C26 C21 C C sing 1.38 N Y
7 C01 C02 C C sing 1.51 N N
8 C21 S18 C S sing 1.76 N N
9 F04 C03 F C sing 1.35 N N
10 O19 S18 O S doub 1.42 N N
11 C02 C03 C C doub 1.38 N Y
12 C02 C08 C C sing 1.38 N Y
13 C03 C05 C C sing 1.4 N Y
14 S18 O20 S O doub 1.42 N N
15 S18 N17 S N sing 1.66 N N
16 C08 C07 C C doub 1.39 N Y
17 N16 N17 N N sing 1.4 N N
18 N16 C14 N C sing 1.35 N N
19 C05 C14 C C sing 1.48 N N
20 C05 C06 C C doub 1.4 N Y
21 C14 O15 C O doub 1.22 N N
22 C07 C06 C C sing 1.39 N Y
23 C07 N09 C N sing 1.4 N N
24 C10 N09 C N sing 1.35 N Y
25 C10 C11 C C doub 1.35 N Y
26 N09 N13 N N sing 1.4 N Y
27 C11 C12 C C sing 1.4 N Y
28 N13 C12 N C doub 1.31 N Y
29 C10 H1 C H sing 1.08 N N
30 C22 H2 C H sing 1.08 N N
31 C24 H3 C H sing 1.08 N N
32 C26 H4 C H sing 1.08 N N
33 C01 H5 C H sing 1.09 N N
34 C01 H6 C H sing 1.09 N N
35 C01 H7 C H sing 1.09 N N
36 C06 H8 C H sing 1.08 N N
37 C08 H9 C H sing 1.08 N N
38 C11 H10 C H sing 1.08 N N
39 C12 H11 C H sing 1.08 N N
40 C23 H12 C H sing 1.08 N N
41 C25 H13 C H sing 1.08 N N
42 N16 H14 N H sing 0.97 N N
43 N17 H15 N H sing 0.97 N N



O9G : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
O9G 6pd9 Open in New Window Bound ligand 1 1