Chemical Components in the PDB

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7JW : Summary

Code

7JW

One-letter code

X

Molecule name

7-(4-fluorophenyl)quinoxalin-5-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 7-(4-fluorophenyl)quinoxalin-5-ol

Formula

C14 H9 F N2 O

Formal charge

0

Molecular weight

240.232 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1cc(cc2nccnc12)c3ccc(F)cc3
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2cc3c(c(c2)O)nccn3)F
Canonical SMILES CACTVS 3.385 Oc1cc(cc2nccnc12)c3ccc(F)cc3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2cc3c(c(c2)O)nccn3)F

IUPAC InChI

InChI=1S/C14H9FN2O/c15-11-3-1-9(2-4-11)10-7-12-14(13(18)8-10)17-6-5-16-12/h1-8,18H

IUPAC InChI key

YJDUBGAXILBNCU-UHFFFAOYSA-N
7JW

wwPDB Information

Atom count

27 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-02

Last modified at

2017-11-17

Status

Released

Obsoleted

Not Assigned



7JW : Atoms of Molecule

Total Number of Atoms: 27
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 1.794 1.538 0.01
2 C5 C C2 N Y N 0 2.616 0.39 0.007
3 C6 C C3 N Y N 0 2.019 -0.897 0.0
4 C8 C C4 N Y N 0 4.105 -1.851 -0.002
5 C13 C C5 N Y N 0 -2.237 -1.243 -0.009
6 C15 C C6 N Y N 0 -4.397 -0.206 -0.003
7 C17 C C7 N Y N 0 -2.429 1.161 0.022
8 C1 C C8 N Y N 0 0.438 1.404 0.012
9 C2 C C9 N Y N 0 -0.158 0.133 0.011
10 C3 C C10 N Y N 0 0.62 -1.01 -0.003
11 N7 N N1 N Y N 0 2.798 -1.985 -0.004
12 C9 C C11 N Y N 0 4.69 -0.584 0.006
13 N10 N N2 N Y N 0 3.947 0.499 0.009
14 C11 C C12 N Y N 0 -1.637 0.015 0.008
15 O12 O O1 N N N 0 2.354 2.776 0.017
16 C14 C C13 N Y N 0 -3.613 -1.348 -0.016
17 C16 C C14 N Y N 0 -3.804 1.046 0.019
18 F18 F F1 N N N 0 -5.744 -0.314 -0.011
19 H1 H H1 N N N 0 4.732 -2.73 -0.005
20 H2 H H2 N N N 0 -1.626 -2.134 -0.02
21 H3 H H3 N N N 0 -1.968 2.137 0.035
22 H4 H H4 N N N 0 -0.186 2.285 0.014
23 H5 H H5 N N N 0 0.154 -1.984 -0.004
24 H6 H H6 N N N 0 5.767 -0.494 0.009
25 H7 H H7 N N N 0 2.518 3.138 -0.864
26 H8 H H8 N N N 0 -4.079 -2.322 -0.034
27 H9 H H9 N N N 0 -4.419 1.934 0.03



7JW : Chemical Bonds

Total Number of Bonds: 29
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F18 C15 F C sing 1.35 N N
2 C16 C15 C C doub 1.39 N Y
3 C16 C17 C C sing 1.38 N Y
4 C15 C14 C C sing 1.39 N Y
5 C17 C11 C C doub 1.39 N Y
6 C14 C13 C C doub 1.38 N Y
7 C11 C13 C C sing 1.39 N Y
8 C11 C2 C C sing 1.48 N N
9 C2 C3 C C doub 1.38 N Y
10 C2 C1 C C sing 1.4 N Y
11 C3 C6 C C sing 1.4 N Y
12 C1 C4 C C doub 1.36 N Y
13 C6 N7 C N doub 1.34 N Y
14 C6 C5 C C sing 1.42 N Y
15 C4 C5 C C sing 1.41 N Y
16 C4 O12 C O sing 1.36 N N
17 N7 C8 N C sing 1.31 N Y
18 C5 N10 C N doub 1.34 N Y
19 C8 C9 C C doub 1.4 N Y
20 N10 C9 N C sing 1.31 N Y
21 C8 H1 C H sing 1.08 N N
22 C13 H2 C H sing 1.08 N N
23 C17 H3 C H sing 1.08 N N
24 C1 H4 C H sing 1.08 N N
25 C3 H5 C H sing 1.08 N N
26 C9 H6 C H sing 1.08 N N
27 O12 H7 O H sing 0.97 N N
28 C14 H8 C H sing 1.08 N N
29 C16 H9 C H sing 1.08 N N



7JW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7JW 5pa6 Open in New Window Bound ligand 1 1