Chemical Components in the PDB

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QZ1 : Summary

Code

QZ1

One-letter code

X

Molecule name

2-fluoro-6-[(3-hexylphenyl)amino]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-fluoro-6-[(3-hexylphenyl)amino]benzoic acid
OpenEye OEToolkits 2.0.7 2-fluoranyl-6-[(3-hexylphenyl)amino]benzoic acid

Formula

C19 H22 F N O2

Formal charge

0

Molecular weight

315.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(c(c(F)c1)C(O)=O)Nc2cccc(c2)CCCCCC
SMILES CACTVS 3.385 CCCCCCc1cccc(Nc2cccc(F)c2C(O)=O)c1
SMILES OpenEye OEToolkits 2.0.7 CCCCCCc1cccc(c1)Nc2cccc(c2C(=O)O)F
Canonical SMILES CACTVS 3.385 CCCCCCc1cccc(Nc2cccc(F)c2C(O)=O)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCc1cccc(c1)Nc2cccc(c2C(=O)O)F

IUPAC InChI

InChI=1S/C19H22FNO2/c1-2-3-4-5-8-14-9-6-10-15(13-14)21-17-12-7-11-16(20)18(17)19(22)23/h6-7,9-13,21H,2-5,8H2,1H3,(H,22,23)

IUPAC InChI key

QLXYHXDPYBBBIM-UHFFFAOYSA-N
QZ1

wwPDB Information

Atom count

45 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-15

Last modified at

2020-04-10

Status

Released

Obsoleted

Not Assigned



QZ1 : Atoms of Molecule

Total Number of Atoms: 45
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C14 C C1 N Y N 0 3.091 0.552 2.502
2 C15 C C2 N Y N 0 2.147 0.668 1.501
3 C16 C C3 N Y N 0 0.454 2.285 0.021
4 C17 C C4 N Y N 0 -0.653 3.09 0.201
5 C10 C C7 N Y N 0 3.583 -0.585 0.017
6 C18 C C5 N Y N 0 -1.901 2.651 -0.201
7 F F F1 N N N 0 5.694 -1.345 0.824
8 C12 C C6 N Y N 0 4.535 -0.685 1.039
9 C11 C C8 N N N 0 3.84 -1.198 -1.296
10 O1 O O1 N N N 0 4.454 -0.488 -2.263
11 O O O2 N N N 0 3.498 -2.345 -1.509
12 C13 C C9 N Y N 0 4.279 -0.12 2.274
13 C9 C C10 N Y N 0 2.382 0.104 0.254
14 N N N1 N N N 0 1.433 0.219 -0.754
15 C8 C C11 N Y N 0 0.315 1.036 -0.571
16 C7 C C12 N Y N 0 -0.94 0.601 -0.978
17 C6 C C13 N Y N 0 -2.045 1.406 -0.785
18 C5 C C14 N N N 0 -3.407 0.934 -1.227
19 C4 C C15 N N N 0 -4.079 0.173 -0.082
20 C3 C C16 N N N 0 -5.461 -0.306 -0.531
21 C2 C C17 N N N 0 -6.134 -1.067 0.613
22 C1 C C18 N N N 0 -7.516 -1.545 0.164
23 C C C19 N N N 0 -8.188 -2.307 1.308
24 H1 H H1 N N N 0 2.902 0.994 3.47
25 H2 H H2 N N N 0 1.225 1.198 1.687
26 H3 H H3 N N N 0 1.429 2.628 0.335
27 H4 H H4 N N N 0 -0.545 4.063 0.657
28 H5 H H5 N N N 0 -2.766 3.283 -0.059
29 H6 H H6 N N N 0 4.601 -0.933 -3.109
30 H7 H H7 N N N 0 5.01 -0.204 3.065
31 H8 H H8 N N N 0 1.547 -0.268 -1.586
32 H9 H H9 N N N 0 -1.053 -0.372 -1.434
33 H10 H H10 N N N 0 -4.018 1.794 -1.499
34 H11 H H11 N N N 0 -3.301 0.276 -2.089
35 H12 H H12 N N N 0 -3.468 -0.687 0.19
36 H13 H H13 N N N 0 -4.185 0.832 0.78
37 H14 H H14 N N N 0 -6.073 0.555 -0.804
38 H15 H H15 N N N 0 -5.356 -0.964 -1.393
39 H16 H H16 N N N 0 -5.522 -1.927 0.886
40 H17 H H17 N N N 0 -6.24 -0.408 1.475
41 H18 H H18 N N N 0 -8.127 -0.685 -0.109
42 H19 H H19 N N N 0 -7.41 -2.204 -0.698
43 H20 H H20 N N N 0 -9.173 -2.648 0.989
44 H21 H H21 N N N 0 -7.577 -3.167 1.581
45 H22 H H22 N N N 0 -8.294 -1.648 2.17



QZ1 : Chemical Bonds

Total Number of Bonds: 46
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C C1 C C sing 1.53 N N
2 C1 C2 C C sing 1.53 N N
3 C2 C3 C C sing 1.53 N N
4 C3 C4 C C sing 1.53 N N
5 C4 C5 C C sing 1.53 N N
6 C5 C6 C C sing 1.51 N N
7 F C12 F C sing 1.35 N N
8 C13 C14 C C doub 1.38 N Y
9 C13 C12 C C sing 1.38 N Y
10 C14 C15 C C sing 1.38 N Y
11 C12 C10 C C doub 1.4 N Y
12 C15 C9 C C doub 1.39 N Y
13 C7 C6 C C doub 1.38 N Y
14 C7 C8 C C sing 1.39 N Y
15 C6 C18 C C sing 1.38 N Y
16 C10 C9 C C sing 1.4 N Y
17 C10 C11 C C sing 1.47 N N
18 O C11 O C doub 1.22 N N
19 C9 N C N sing 1.39 N N
20 C11 O1 C O sing 1.35 N N
21 N C8 N C sing 1.4 N N
22 C8 C16 C C doub 1.39 N Y
23 C18 C17 C C doub 1.38 N Y
24 C16 C17 C C sing 1.38 N Y
25 C14 H1 C H sing 1.08 N N
26 C15 H2 C H sing 1.08 N N
27 C16 H3 C H sing 1.08 N N
28 C17 H4 C H sing 1.08 N N
29 C18 H5 C H sing 1.08 N N
30 O1 H6 O H sing 0.97 N N
31 C13 H7 C H sing 1.08 N N
32 N H8 N H sing 0.97 N N
33 C7 H9 C H sing 1.08 N N
34 C5 H10 C H sing 1.09 N N
35 C5 H11 C H sing 1.09 N N
36 C4 H12 C H sing 1.09 N N
37 C4 H13 C H sing 1.09 N N
38 C3 H14 C H sing 1.09 N N
39 C3 H15 C H sing 1.09 N N
40 C2 H16 C H sing 1.09 N N
41 C2 H17 C H sing 1.09 N N
42 C1 H18 C H sing 1.09 N N
43 C1 H19 C H sing 1.09 N N
44 C H20 C H sing 1.09 N N
45 C H21 C H sing 1.09 N N
46 C H22 C H sing 1.09 N N



QZ1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
QZ1 6vah Open in New Window Bound ligand 2 1