Chemical Components in the PDB

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HQO : Summary

Code

HQO

One-letter code

X

Molecule name

2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-heptylquinolin-4-ol 1-oxide
OpenEye OEToolkits 1.5.0 2-heptyl-1-oxido-quinolin-1-ium-4-ol

Formula

C16 H21 N O2

Formal charge

0

Molecular weight

259.343 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][n+]2c1ccccc1c(O)cc2CCCCCCC
SMILES CACTVS 3.341 CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCc1cc(c2ccccc2[n+]1[O-])O
Canonical SMILES CACTVS 3.341 CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCc1cc(c2ccccc2[n+]1[O-])O

IUPAC InChI

InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3

IUPAC InChI key

NZPACTGCRWDXCJ-UHFFFAOYSA-N
HQO

wwPDB Information

Atom count

40 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-11-28

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



HQO : Atoms of Molecule

Total Number of Atoms: 40
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -2.425 -1.692 0.037
2 O1 O O1 N N N 0 -2.95 -2.921 -0.2
3 C2 C C2 N Y N 0 -1.142 -1.549 0.529
4 C3 C C3 N Y N 0 -0.631 -0.277 0.763
5 N1 N N1 N Y N 1 -1.337 0.805 0.532
6 O4 O O4 N N N -1 -0.764 2.073 0.795
7 C5 C C5 N Y N 0 -2.584 0.74 0.05
8 C6 C C6 N Y N 0 -3.326 1.907 -0.198
9 C7 C C7 N Y N 0 -4.595 1.81 -0.682
10 C8 C C8 N Y N 0 -5.173 0.57 -0.94
11 C9 C C9 N Y N 0 -4.483 -0.583 -0.713
12 C10 C C10 N Y N 0 -3.174 -0.52 -0.213
13 C11 C C11 N N N 0 0.77 -0.137 1.3
14 C12 C C12 N N N 0 3.19 -0.032 0.686
15 C13 C C13 N N N 0 1.767 -0.174 0.141
16 C14 C C14 N N N 0 4.187 -0.07 -0.473
17 C15 C C15 N N N 0 5.609 0.072 0.073
18 C16 C C16 N N N 0 6.607 0.035 -1.087
19 C17 C C17 N N N 0 8.029 0.177 -0.541
20 HO11 H 1HO1 N N N 0 -3.387 -3.2 0.616
21 HC2 H HC2 N N N 0 -0.539 -2.421 0.732
22 HC6 H HC6 N N N 0 -2.893 2.877 -0.004
23 HC7 H HC7 N N N 0 -5.162 2.71 -0.871
24 HC8 H HC8 N N N 0 -6.181 0.521 -1.325
25 HC9 H HC9 N N N 0 -4.941 -1.539 -0.916
26 H111 H 1H11 N N N 0 0.979 -0.958 1.986
27 H112 H 2H11 N N N 0 0.863 0.811 1.829
28 H121 H 1H12 N N N 0 3.399 -0.853 1.372
29 H122 H 2H12 N N N 0 3.283 0.916 1.216
30 H131 H 1H13 N N N 0 1.558 0.647 -0.545
31 H132 H 2H13 N N N 0 1.674 -1.123 -0.389
32 H141 H 1H14 N N N 0 3.977 0.751 -1.159
33 H142 H 2H14 N N N 0 4.094 -1.018 -1.002
34 H151 H 1H15 N N N 0 5.819 -0.749 0.758
35 H152 H 2H15 N N N 0 5.702 1.021 0.602
36 H161 H 1H16 N N N 0 6.397 0.856 -1.773
37 H162 H 2H16 N N N 0 6.513 -0.913 -1.616
38 H171 H 1H17 N N N 0 8.122 1.125 -0.012
39 H172 H 2H17 N N N 0 8.238 -0.644 0.145
40 H173 H 3H17 N N N 0 8.739 0.15 -1.367



HQO : Chemical Bonds

Total Number of Bonds: 41
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 O1 C O sing 1.36 N N
2 C1 C2 C C doub 1.38 N Y
3 C1 C10 C C sing 1.41 N Y
4 O1 HO11 O H sing 0.97 N N
5 C2 C3 C C sing 1.39 N Y
6 C2 HC2 C H sing 1.08 N N
7 C3 N1 C N doub 1.31 N Y
8 C3 C11 C C sing 1.51 N N
9 N1 O4 N O sing 1.42 N N
10 N1 C5 N C sing 1.34 N Y
11 C5 C6 C C doub 1.4 N Y
12 C5 C10 C C sing 1.42 N Y
13 C6 C7 C C sing 1.36 N Y
14 C6 HC6 C H sing 1.08 N N
15 C7 C8 C C doub 1.39 N Y
16 C7 HC7 C H sing 1.08 N N
17 C8 C9 C C sing 1.36 N Y
18 C8 HC8 C H sing 1.08 N N
19 C9 C10 C C doub 1.4 N Y
20 C9 HC9 C H sing 1.08 N N
21 C11 C13 C C sing 1.53 N N
22 C11 H111 C H sing 1.09 N N
23 C11 H112 C H sing 1.09 N N
24 C12 C13 C C sing 1.53 N N
25 C12 C14 C C sing 1.53 N N
26 C12 H121 C H sing 1.09 N N
27 C12 H122 C H sing 1.09 N N
28 C13 H131 C H sing 1.09 N N
29 C13 H132 C H sing 1.09 N N
30 C14 C15 C C sing 1.53 N N
31 C14 H141 C H sing 1.09 N N
32 C14 H142 C H sing 1.09 N N
33 C15 C16 C C sing 1.53 N N
34 C15 H151 C H sing 1.09 N N
35 C15 H152 C H sing 1.09 N N
36 C16 C17 C C sing 1.53 N N
37 C16 H161 C H sing 1.09 N N
38 C16 H162 C H sing 1.09 N N
39 C17 H171 C H sing 1.09 N N
40 C17 H172 C H sing 1.09 N N
41 C17 H173 C H sing 1.09 N N



HQO : Used in PDB Entries

Total Number of PDB Entries: 9
Ligand Code PDB Entry ID Type Total Distinct
HQO 1kf6 Open in New Window Bound ligand 2 1
HQO 1kqg Open in New Window Bound ligand 1 1
HQO 2vr0 Open in New Window Bound ligand 2 1
HQO 3ayg Open in New Window Bound ligand 1 1
HQO 6bdo Open in New Window Bound ligand 2 1
HQO 6koe Open in New Window Bound ligand 2 1
HQO 7t5k Open in New Window Bound ligand 2 1
HQO 8a1y Open in New Window Bound ligand 1 1
HQO 8x2j Open in New Window Bound ligand 1 1