Chemical Components in the PDB

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QZE : Summary

Code

QZE

One-letter code

X

Molecule name

4-[3-cyano-2-oxo-7-(1H-pyrazol-4-yl)-5,6-dihydro-1H-benzo[h]quinolin-4-yl]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[3-cyano-2-oxo-7-(1H-pyrazol-4-yl)-1,2,5,6-tetrahydrobenzo[h]quinolin-4-yl]benzoic acid
OpenEye OEToolkits 1.7.6 4-[3-cyano-2-oxidanylidene-7-(1H-pyrazol-4-yl)-5,6-dihydro-1H-benzo[h]quinolin-4-yl]benzoic acid

Formula

C24 H16 N4 O3

Formal charge

0

Molecular weight

408.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc(cc1)C4=C(C#N)C(=O)NC=5c3c(c(c2cnnc2)ccc3)CCC4=5
SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)C2=C(C#N)C(=O)NC3=C2CCc4c(cccc34)c5c[nH]nc5
SMILES OpenEye OEToolkits 1.7.6 c1cc(c2c(c1)C3=C(CC2)C(=C(C(=O)N3)C#N)c4ccc(cc4)C(=O)O)c5c[nH]nc5
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)C2=C(C#N)C(=O)NC3=C2CCc4c(cccc34)c5c[nH]nc5
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c2c(c1)C3=C(CC2)C(=C(C(=O)N3)C#N)c4ccc(cc4)C(=O)O)c5c[nH]nc5

IUPAC InChI

InChI=1S/C24H16N4O3/c25-10-20-21(13-4-6-14(7-5-13)24(30)31)19-9-8-17-16(15-11-26-27-12-15)2-1-3-18(17)22(19)28-23(20)29/h1-7,11-12H,8-9H2,(H,26,27)(H,28,29)(H,30,31)

IUPAC InChI key

STALUGJGAYBZIU-UHFFFAOYSA-N
QZE

wwPDB Information

Atom count

47 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-30

Last modified at

2015-06-12

Status

Released

Obsoleted

Not Assigned



QZE : Atoms of Molecule

Total Number of Atoms: 47
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C14 C C14 N N N 0 2.994 3.008 0.268
2 C1 C C1 N Y N 0 -4.751 1.998 -0.603
3 C2 C C2 N Y N 0 -5.099 0.676 -0.403
4 C6 C C6 N Y N 0 -3.43 2.391 -0.513
5 C17 C C17 N Y N 0 3.137 -0.006 1.117
6 C21 C C21 N Y N 0 2.587 -0.552 -1.174
7 C18 C C18 N Y N 0 4.124 -0.967 1.11
8 C20 C C20 N Y N 0 3.573 -1.513 -1.182
9 C31 C C31 N Y N 0 -5.491 -2.145 0.934
10 C28 C C28 N Y N 0 -3.901 -2.811 -0.491
11 C3 C C3 N Y N 0 -4.121 -0.27 -0.099
12 C27 C C27 N Y N 0 -4.5 -1.69 0.115
13 C16 C C16 N Y N 0 2.362 0.208 -0.024
14 C5 C C5 N Y N 0 -2.442 1.451 -0.218
15 C19 C C19 N Y N 0 4.349 -1.727 -0.04
16 C4 C C4 N Y N 0 -2.79 0.119 0.004
17 C10 C C10 N N N 0 1.629 2.601 0.122
18 C9 C C9 N N N 0 1.301 1.24 -0.016
19 C7 C C7 N N N 0 -1.023 1.851 -0.122
20 C8 C C8 N N N 0 -0.047 0.878 -0.145
21 C11 C C11 N N N 0 0.59 3.563 0.113
22 C22 C C22 N N N 0 5.408 -2.757 -0.049
23 C26 C C26 N N N 0 -1.732 -0.883 0.379
24 C25 C C25 N N N 0 -0.421 -0.568 -0.337
25 N15 N N15 N N N 0 4.077 3.331 0.384
26 N30 N N30 N Y N 0 -5.51 -3.49 0.843
27 N29 N N29 N Y N 0 -4.508 -3.882 -0.053
28 N13 N N13 N N N 0 -0.692 3.173 -0.008
29 O12 O O12 N N N 0 0.857 4.748 0.218
30 O23 O O23 N N N 0 6.083 -2.944 0.944
31 O24 O O24 N N N 0 5.626 -3.491 -1.158
32 H1 H H1 N N N 0 -5.514 2.726 -0.835
33 H2 H H2 N N N 0 -6.133 0.374 -0.482
34 H6 H H6 N N N 0 -3.162 3.425 -0.671
35 H17 H H17 N N N 0 2.959 0.578 2.008
36 H18 H H18 N N N 0 4.723 -1.132 1.993
37 H21 H H21 N N N 0 1.987 -0.387 -2.056
38 H20 H H20 N N N 0 3.747 -2.101 -2.071
39 H31 H H31 N N N 0 -6.141 -1.538 1.547
40 H30 H H30 N N N 0 -6.114 -4.084 1.316
41 H28 H H28 N N N 0 -3.082 -2.79 -1.195
42 H261 H H261 N N N 0 -1.571 -0.851 1.457
43 H262 H H262 N N N 0 -2.065 -1.882 0.097
44 H13 H H13 N N N 0 -1.395 3.842 -0.016
45 H251 H H251 N N N 0 -0.535 -0.771 -1.401
46 H252 H H252 N N N 0 0.37 -1.2 0.067
47 H24 H H24 N N N 0 6.329 -4.153 -1.115



QZE : Chemical Bonds

Total Number of Bonds: 51
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C14 C10 C C sing 1.43 N N
2 C14 N15 C N trip 1.14 N N
3 C1 C2 C C sing 1.38 N Y
4 C1 C6 C C doub 1.38 N Y
5 C2 C3 C C doub 1.39 N Y
6 C6 C5 C C sing 1.4 N Y
7 C17 C18 C C sing 1.38 N Y
8 C17 C16 C C doub 1.4 N Y
9 C21 C20 C C doub 1.38 N Y
10 C21 C16 C C sing 1.4 N Y
11 C18 C19 C C doub 1.4 N Y
12 C20 C19 C C sing 1.4 N Y
13 C31 C27 C C doub 1.36 N Y
14 C31 N30 C N sing 1.35 N Y
15 C28 C27 C C sing 1.41 N Y
16 C28 N29 C N doub 1.31 N Y
17 C3 C27 C C sing 1.49 N N
18 C3 C4 C C sing 1.39 N Y
19 C16 C9 C C sing 1.48 N N
20 C5 C4 C C doub 1.39 N Y
21 C5 C7 C C sing 1.48 N N
22 C19 C22 C C sing 1.48 N N
23 C4 C26 C C sing 1.5 N N
24 C10 C9 C C doub 1.41 N N
25 C10 C11 C C sing 1.42 N N
26 C9 C8 C C sing 1.4 N N
27 C7 C8 C C doub 1.38 N N
28 C7 N13 C N sing 1.37 N N
29 C8 C25 C C sing 1.51 N N
30 C11 N13 C N sing 1.35 N N
31 C11 O12 C O doub 1.22 N N
32 C22 O23 C O doub 1.22 N N
33 C22 O24 C O sing 1.35 N N
34 C26 C25 C C sing 1.53 N N
35 N30 N29 N N sing 1.4 N Y
36 C1 H1 C H sing 1.08 N N
37 C2 H2 C H sing 1.08 N N
38 C6 H6 C H sing 1.08 N N
39 C17 H17 C H sing 1.08 N N
40 C18 H18 C H sing 1.08 N N
41 C21 H21 C H sing 1.08 N N
42 C20 H20 C H sing 1.08 N N
43 C31 H31 C H sing 1.08 N N
44 N30 H30 N H sing 0.97 N N
45 C28 H28 C H sing 1.08 N N
46 C26 H261 C H sing 1.09 N N
47 C26 H262 C H sing 1.09 N N
48 N13 H13 N H sing 0.97 N N
49 C25 H251 C H sing 1.09 N N
50 C25 H252 C H sing 1.09 N N
51 O24 H24 O H sing 0.97 N N



QZE : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
QZE 4unr Open in New Window Bound ligand 2 1