Chemical Components in the PDB

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QUE : Summary

Code

QUE

One-letter code

X

Molecule name

3,5,7,3',4'-PENTAHYDROXYFLAVONE

Synonyms

QUERCETIN

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
OpenEye OEToolkits 1.5.0 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one

Formula

C15 H10 O7

Formal charge

0

Molecular weight

302.236 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c3c(OC(=C1O)c2ccc(O)c(O)c2)cc(O)cc3O
SMILES CACTVS 3.341 Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O
Canonical SMILES CACTVS 3.341 Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O

IUPAC InChI

InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

IUPAC InChI key

REFJWTPEDVJJIY-UHFFFAOYSA-N
QUE

wwPDB Information

Atom count

32 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2012-01-10

Status

Released

Obsoleted

Not Assigned



QUE : Atoms of Molecule

Total Number of Atoms: 32
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 0.637 -0.012 4.481
2 C2 C C2 N Y N 0 -0.519 0.119 3.737
3 C3 C C3 N Y N 0 -0.451 0.055 2.339
4 C4 C C4 N Y N 0 0.784 -0.142 1.699
5 C5 C C5 N Y N 0 1.935 -0.267 2.463
6 C6 C C6 N Y N 0 1.859 -0.208 3.845
7 C9 C C9 N Y N 0 -1.658 0.192 1.509
8 C10 C C10 N Y N 0 -1.496 0.114 0.101
9 C11 C C11 N Y N 0 -0.252 -0.079 -0.419
10 C14 C C14 N Y N 0 -0.1 -0.158 -1.884
11 C15 C C15 N Y N 0 -0.956 -0.969 -2.634
12 C16 C C16 N Y N 0 -0.813 -1.041 -4.003
13 C17 C C17 N Y N 0 0.18 -0.31 -4.639
14 C18 C C18 N Y N 0 1.037 0.499 -3.897
15 C19 C C19 N Y N 0 0.896 0.581 -2.525
16 O12 O O12 N Y N 0 0.841 -0.202 0.352
17 O13 O O13 N N N 0 -2.757 0.365 2.012
18 O23 O O23 N N N 0 2.01 1.214 -4.525
19 O24 O O24 N N N 0 0.318 -0.386 -5.989
20 O27 O O27 N N N 0 -2.574 0.232 -0.72
21 O29 O O29 N N N 0 2.989 -0.336 4.586
22 O30 O O30 N N N 0 -1.711 0.311 4.355
23 H1 H H1 N N N 0 0.593 0.035 5.559
24 H5 H H5 N N N 0 2.89 -0.414 1.98
25 H15 H H15 N N N 0 -1.73 -1.539 -2.141
26 H16 H H16 N N N 0 -1.475 -1.668 -4.582
27 H19 H H19 N N N 0 1.559 1.21 -1.949
28 HO3 H HO3 N N N 0 1.624 2.071 -4.753
29 HO4 H HO4 N N N 0 -0.239 0.308 -6.366
30 HO7 H HO7 N N N 0 -3.346 0.362 -0.153
31 HO9 H HO9 N N N 0 3.094 -1.279 4.775
32 HO0 H HO0 N N N 0 -1.829 1.266 4.446



QUE : Chemical Bonds

Total Number of Bonds: 34
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.38 N Y
2 C1 C6 C C sing 1.39 N Y
3 C1 H1 C H sing 1.08 N N
4 C2 C3 C C sing 1.4 N Y
5 C2 O30 C O sing 1.36 N N
6 C3 C4 C C doub 1.4 N Y
7 C3 C9 C C sing 1.47 N Y
8 C4 C5 C C sing 1.39 N Y
9 C4 O12 C O sing 1.35 N Y
10 C5 C6 C C doub 1.39 N Y
11 C5 H5 C H sing 1.08 N N
12 C6 O29 C O sing 1.36 N N
13 C9 C10 C C sing 1.42 N Y
14 C9 O13 C O doub 1.22 N N
15 C10 C11 C C doub 1.36 N Y
16 C10 O27 C O sing 1.36 N N
17 C11 C14 C C sing 1.47 N Y
18 C11 O12 C O sing 1.34 N Y
19 C14 C15 C C doub 1.4 N Y
20 C14 C19 C C sing 1.4 N Y
21 C15 C16 C C sing 1.38 N Y
22 C15 H15 C H sing 1.08 N N
23 C16 C17 C C doub 1.39 N Y
24 C16 H16 C H sing 1.08 N N
25 C17 C18 C C sing 1.39 N Y
26 C17 O24 C O sing 1.36 N N
27 C18 C19 C C doub 1.38 N Y
28 C18 O23 C O sing 1.36 N N
29 C19 H19 C H sing 1.08 N N
30 O23 HO3 O H sing 0.97 N N
31 O24 HO4 O H sing 0.97 N N
32 O27 HO7 O H sing 0.97 N N
33 O29 HO9 O H sing 0.97 N N
34 O30 HO0 O H sing 0.97 N N



QUE : Used in PDB Entries

Total Number of PDB Entries: 31
Ligand Code PDB Entry ID Type Total Distinct
QUE 1e8w Open in New Window Bound ligand 1 1
QUE 1gp6 Open in New Window Bound ligand 1 1
QUE 1h1i Open in New Window Bound ligand 4 1
QUE 2c9z Open in New Window Bound ligand 1 1
QUE 2hck Open in New Window Bound ligand 2 1
QUE 2jj2 Open in New Window Bound ligand 2 1
QUE 2ms6 Open in New Window Bound ligand 2 1
QUE 2n6c Open in New Window Bound ligand 2 1
QUE 2o3p Open in New Window Bound ligand 1 1
QUE 2uxh Open in New Window Bound ligand 2 1
QUE 3bpt Open in New Window Bound ligand 1 1
QUE 3bxx Open in New Window Bound ligand 9 1
QUE 3cf8 Open in New Window Bound ligand 2 1
QUE 3lj0 Open in New Window Bound ligand 2 1
QUE 3lm5 Open in New Window Bound ligand 1 1
QUE 3nvy Open in New Window Bound ligand 2 1
QUE 4dfu Open in New Window Bound ligand 3 1
QUE 4lmu Open in New Window Bound ligand 1 1
QUE 4mra Open in New Window Bound ligand 1 1
QUE 4wnj Open in New Window Bound ligand 1 1
QUE 5a4v Open in New Window Bound ligand 3 1
QUE 5auw Open in New Window Bound ligand 1 1
QUE 5fli Open in New Window Bound ligand 11 1
QUE 5flj Open in New Window Bound ligand 12 1
QUE 5xg4 Open in New Window Bound ligand 1 1
QUE 6aws Open in New Window Bound ligand 6 1
QUE 6b1d Open in New Window Bound ligand 2 1
QUE 6ijd Open in New Window Bound ligand 2 1
QUE 6m89 Open in New Window Bound ligand 1 1
QUE 6qcd Open in New Window Bound ligand 2 1
QUE 6qcn Open in New Window Bound ligand 1 1