Chemical Components in the PDB

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1ZQ : Summary

Code

1ZQ

One-letter code

X

Molecule name

5,6-bis(4-fluorophenyl)pyridine-2,3-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 5,6-bis(4-fluorophenyl)pyridine-2,3-diol
OpenEye OEToolkits 1.7.6 5,6-bis(4-fluorophenyl)pyridine-2,3-diol

Formula

C17 H11 F2 N O2

Formal charge

0

Molecular weight

299.272 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc3ccc(c2nc(O)c(O)cc2c1ccc(F)cc1)cc3
SMILES CACTVS 3.385 Oc1cc(c2ccc(F)cc2)c(nc1O)c3ccc(F)cc3
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2cc(c(nc2c3ccc(cc3)F)O)O)F
Canonical SMILES CACTVS 3.385 Oc1cc(c2ccc(F)cc2)c(nc1O)c3ccc(F)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2cc(c(nc2c3ccc(cc3)F)O)O)F

IUPAC InChI

InChI=1S/C17H11F2NO2/c18-12-5-1-10(2-6-12)14-9-15(21)17(22)20-16(14)11-3-7-13(19)8-4-11/h1-9,21H,(H,20,22)

IUPAC InChI key

CIZBXDSIEHHRKM-UHFFFAOYSA-N
1ZQ

wwPDB Information

Atom count

33 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-12

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned



1ZQ : Atoms of Molecule

Total Number of Atoms: 33
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O01 O O01 N N N 0 -4.694 1.278 0.071
2 C02 C C02 N Y N 0 -3.521 0.597 0.035
3 C03 C C03 N Y N 0 -3.537 -0.797 -0.039
4 O04 O O04 N N N 0 -4.719 -1.469 -0.074
5 C05 C C05 N Y N 0 -2.336 -1.49 -0.076
6 C06 C C06 N Y N 0 -1.146 -0.759 -0.038
7 C07 C C07 N Y N 0 0.163 -1.453 -0.076
8 C08 C C08 N Y N 0 0.419 -2.513 0.793
9 C09 C C09 N Y N 0 1.639 -3.155 0.754
10 C10 C C10 N Y N 0 2.61 -2.749 -0.147
11 F11 F F11 N N N 0 3.803 -3.381 -0.182
12 C12 C C12 N Y N 0 2.361 -1.696 -1.013
13 C13 C C13 N Y N 0 1.142 -1.051 -0.984
14 C14 C C14 N Y N 0 -1.209 0.64 0.036
15 C15 C C15 N Y N 0 0.044 1.431 0.076
16 C16 C C16 N Y N 0 0.106 2.674 -0.551
17 C17 C C17 N Y N 0 1.275 3.407 -0.511
18 C18 C C18 N Y N 0 2.385 2.908 0.152
19 F19 F F19 N N N 0 3.529 3.627 0.184
20 C20 C C20 N Y N 0 2.327 1.673 0.777
21 C21 C C21 N Y N 0 1.162 0.936 0.747
22 N22 N N22 N Y N 0 -2.381 1.262 0.064
23 H1 H H1 N N N 0 -5.061 -1.617 -0.966
24 H2 H H2 N N N 0 -2.322 -2.568 -0.132
25 H4 H H4 N N N 0 -0.337 -2.83 1.496
26 H5 H H5 N N N 0 1.837 -3.977 1.427
27 H6 H H6 N N N 0 3.121 -1.383 -1.713
28 H7 H H7 N N N 0 0.948 -0.23 -1.66
29 H8 H H8 N N N 0 -0.758 3.064 -1.068
30 H9 H H9 N N N 0 1.324 4.37 -0.997
31 H10 H H10 N N N 0 3.195 1.288 1.292
32 H11 H H11 N N N 0 1.118 -0.027 1.235
33 H12 H H12 N N N 0 -5.034 1.429 0.964



1ZQ : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F19 C18 F C sing 1.35 N N
2 C18 C20 C C doub 1.39 N Y
3 C18 C17 C C sing 1.39 N Y
4 C20 C21 C C sing 1.38 N Y
5 F11 C10 F C sing 1.35 N N
6 C17 C16 C C doub 1.38 N Y
7 C21 C15 C C doub 1.39 N Y
8 C10 C09 C C doub 1.39 N Y
9 C10 C12 C C sing 1.39 N Y
10 C09 C08 C C sing 1.38 N Y
11 C12 C13 C C doub 1.38 N Y
12 C16 C15 C C sing 1.39 N Y
13 C15 C14 C C sing 1.48 N N
14 C08 C07 C C doub 1.39 N Y
15 C13 C07 C C sing 1.39 N Y
16 C07 C06 C C sing 1.48 N N
17 C14 C06 C C sing 1.4 N Y
18 C14 N22 C N doub 1.33 N Y
19 C06 C05 C C doub 1.4 N Y
20 N22 C02 N C sing 1.32 N Y
21 C05 C03 C C sing 1.39 N Y
22 C02 C03 C C doub 1.4 N Y
23 C02 O01 C O sing 1.36 N N
24 C03 O04 C O sing 1.36 N N
25 O04 H1 O H sing 0.97 N N
26 C05 H2 C H sing 1.08 N N
27 C08 H4 C H sing 1.08 N N
28 C09 H5 C H sing 1.08 N N
29 C12 H6 C H sing 1.08 N N
30 C13 H7 C H sing 1.08 N N
31 C16 H8 C H sing 1.08 N N
32 C17 H9 C H sing 1.08 N N
33 C20 H10 C H sing 1.08 N N
34 C21 H11 C H sing 1.08 N N
35 O01 H12 O H sing 0.97 N N



1ZQ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1ZQ 4ln7 Open in New Window Bound ligand 1 1