Chemical Components in the PDB

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MQJ : Summary

Code

MQJ

One-letter code

X

Molecule name

2-fluoro-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-fluoro-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide
OpenEye OEToolkits 2.0.7 2-fluoranyl-~{N}'-naphthalen-2-ylsulfonyl-benzohydrazide

Formula

C17 H13 F N2 O3 S

Formal charge

0

Molecular weight

344.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(c1ccccc1F)NNS(=O)(=O)c3cc2ccccc2cc3
SMILES CACTVS 3.385 Fc1ccccc1C(=O)NN[S](=O)(=O)c2ccc3ccccc3c2
SMILES OpenEye OEToolkits 2.0.7 c1ccc2cc(ccc2c1)S(=O)(=O)NNC(=O)c3ccccc3F
Canonical SMILES CACTVS 3.385 Fc1ccccc1C(=O)NN[S](=O)(=O)c2ccc3ccccc3c2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2cc(ccc2c1)S(=O)(=O)NNC(=O)c3ccccc3F

IUPAC InChI

InChI=1S/C17H13FN2O3S/c18-16-8-4-3-7-15(16)17(21)19-20-24(22,23)14-10-9-12-5-1-2-6-13(12)11-14/h1-11,20H,(H,19,21)

IUPAC InChI key

CMGWGSMHPCWLOH-UHFFFAOYSA-N
MQJ

wwPDB Information

Atom count

37 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-10

Last modified at

2019-06-28

Status

Released

Obsoleted

Not Assigned



MQJ : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N N N 0 2.596 -0.625 -0.451
2 C11 C C2 N Y N 0 3.394 0.599 -0.237
3 C12 C C3 N Y N 0 5.53 1.68 0.005
4 C13 C C4 N Y N 0 4.791 0.529 -0.195
5 C14 C C5 N Y N 0 2.759 1.832 -0.083
6 C15 C C6 N Y N 0 3.51 2.972 0.116
7 C16 C C7 N Y N 0 4.892 2.896 0.162
8 C21 C C8 N Y N 0 -4.936 0.244 -1.306
9 C22 C C9 N Y N 0 -5.821 1.276 -1.257
10 F20 F F1 N N N 0 5.415 -0.659 -0.348
11 O19 O O1 N N N 0 3.152 -1.698 -0.585
12 N09 N N1 N N N 0 1.251 -0.554 -0.491
13 N08 N N2 N N N 0 0.494 -1.716 -0.688
14 S07 S S1 N N N 0 -0.689 -2.127 0.396
15 O17 O O2 N N N 0 -1.365 -3.25 -0.154
16 O18 O O3 N N N 0 -0.073 -2.142 1.676
17 C06 C C10 N Y N 0 -1.856 -0.807 0.42
18 C01 C C11 N Y N 0 -2.912 -0.83 -0.438
19 C02 C C12 N Y N 0 -3.844 0.221 -0.421
20 C23 C C13 N Y N 0 -5.663 2.315 -0.342
21 C24 C C14 N Y N 0 -4.618 2.327 0.53
22 C03 C C15 N Y N 0 -3.68 1.281 0.507
23 C04 C C16 N Y N 0 -2.589 1.258 1.392
24 C05 C C17 N Y N 0 -1.7 0.229 1.339
25 H1 H H1 N N N 0 6.608 1.629 0.038
26 H2 H H2 N N N 0 1.681 1.894 -0.119
27 H3 H H3 N N N 0 3.019 3.926 0.235
28 H4 H H4 N N N 0 5.474 3.793 0.318
29 H5 H H5 N N N 0 -5.074 -0.557 -2.018
30 H6 H H6 N N N 0 -6.659 1.291 -1.939
31 H7 H H7 N N N 0 0.807 0.302 -0.384
32 H8 H H8 N N N 0 0.662 -2.28 -1.459
33 H9 H H9 N N N 0 -3.033 -1.651 -1.128
34 H10 H H10 N N N 0 -6.382 3.12 -0.321
35 H11 H H11 N N N 0 -4.508 3.139 1.234
36 H12 H H12 N N N 0 -2.456 2.055 2.109
37 H13 H H13 N N N 0 -0.863 0.214 2.021



MQJ : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C23 C24 C C doub 1.36 N Y
2 C23 C22 C C sing 1.39 N Y
3 C24 C03 C C sing 1.41 N Y
4 C22 C21 C C doub 1.36 N Y
5 C03 C04 C C doub 1.41 N Y
6 C03 C02 C C sing 1.42 N Y
7 C21 C02 C C sing 1.41 N Y
8 C04 C05 C C sing 1.36 N Y
9 C02 C01 C C doub 1.4 N Y
10 C05 C06 C C doub 1.39 N Y
11 C01 C06 C C sing 1.36 N Y
12 C06 S07 C S sing 1.76 N N
13 F20 C13 F C sing 1.35 N N
14 C12 C13 C C doub 1.38 N Y
15 C12 C16 C C sing 1.38 N Y
16 C13 C11 C C sing 1.4 N Y
17 O17 S07 O S doub 1.42 N N
18 S07 O18 S O doub 1.42 N N
19 S07 N08 S N sing 1.66 N N
20 C16 C15 C C doub 1.38 N Y
21 N09 N08 N N sing 1.4 N N
22 N09 C10 N C sing 1.35 N N
23 C11 C10 C C sing 1.48 N N
24 C11 C14 C C doub 1.4 N Y
25 C10 O19 C O doub 1.22 N N
26 C15 C14 C C sing 1.38 N Y
27 C12 H1 C H sing 1.08 N N
28 C14 H2 C H sing 1.08 N N
29 C15 H3 C H sing 1.08 N N
30 C16 H4 C H sing 1.08 N N
31 C21 H5 C H sing 1.08 N N
32 C22 H6 C H sing 1.08 N N
33 N09 H7 N H sing 0.97 N N
34 N08 H8 N H sing 0.97 N N
35 C01 H9 C H sing 1.08 N N
36 C23 H10 C H sing 1.08 N N
37 C24 H11 C H sing 1.08 N N
38 C04 H12 C H sing 1.08 N N
39 C05 H13 C H sing 1.08 N N



MQJ : Used in PDB Entries

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