Chemical Components in the PDB

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DQO : Summary

Code

DQO

One-letter code

X

Molecule name

1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERAZIN-1-YL-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2(1H)-one
OpenEye OEToolkits 1.5.0 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one

Formula

C24 H20 Cl2 F2 N4 O

Formal charge

0

Molecular weight

489.345 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc(c(F)c1)c2cc(cc3c2CNC(=O)N3c4c(Cl)cccc4Cl)N5CCNCC5
SMILES CACTVS 3.341 Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)N5CCNCC5
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)Cl)N2c3cc(cc(c3CNC2=O)c4ccc(cc4F)F)N5CCNCC5)Cl
Canonical SMILES CACTVS 3.341 Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)N5CCNCC5
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)Cl)N2c3cc(cc(c3CNC2=O)c4ccc(cc4F)F)N5CCNCC5)Cl

IUPAC InChI

InChI=1S/C24H20Cl2F2N4O/c25-19-2-1-3-20(26)23(19)32-22-12-15(31-8-6-29-7-9-31)11-17(18(22)13-30-24(32)33)16-5-4-14(27)10-21(16)28/h1-5,10-12,29H,6-9,13H2,(H,30,33)

IUPAC InChI key

YAWZIQKDHQIHOS-UHFFFAOYSA-N
DQO

wwPDB Information

Atom count

53 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-07-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



DQO : Atoms of Molecule

Total Number of Atoms: 53
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 0.836 0.133 -0.8
2 C2 C C2 N Y N 0 -0.104 -0.01 -1.809
3 C3 C C3 N Y N 0 -1.432 -0.278 -1.478
4 C4 C C4 N Y N 0 -1.802 -0.392 -0.146
5 C5 C C5 N Y N 0 -0.856 -0.242 0.859
6 C6 C C6 N Y N 0 0.466 0.024 0.534
7 N9 N N9 N N N 0 -3.132 -0.661 0.185
8 C10 C C10 N Y N 0 0.3 0.113 -3.231
9 N11 N N11 N N N 0 1.428 0.178 1.535
10 C12 C C12 N N N 0 2.716 0.435 1.276
11 N13 N N13 N N N 0 3.201 0.568 0.028
12 C14 C C14 N N N 0 2.284 0.428 -1.116
13 O18 O O18 N N N 0 3.483 0.553 2.211
14 C19 C C19 N Y N 0 1.026 0.057 2.872
15 C20 C C20 N Y N 0 -0.275 1.092 -4.039
16 C21 C C21 N Y N 0 0.103 1.204 -5.361
17 C22 C C22 N Y N 0 1.056 0.346 -5.887
18 C23 C C23 N Y N 0 1.628 -0.631 -5.091
19 C24 C C24 N Y N 0 1.259 -0.748 -3.764
20 C28 C C28 N Y N 0 1.054 -1.182 3.499
21 C29 C C29 N Y N 0 0.657 -1.297 4.818
22 C30 C C30 N Y N 0 0.231 -0.18 5.514
23 C31 C C31 N Y N 0 0.202 1.055 4.893
24 C32 C C32 N Y N 0 0.604 1.178 3.576
25 F36 F F36 N N N 0 1.821 -1.699 -2.986
26 F37 F F37 N N N 0 1.424 0.461 -7.181
27 CL38 CL CL38 N N N 0 0.567 2.73 2.798
28 CL39 CL CL39 N N N 0 1.587 -2.584 2.627
29 C40 C C40 N N N 0 -3.87 -0.762 -1.079
30 C41 C C41 N N N 0 -5.362 -0.935 -0.791
31 N42 N N42 N N N 0 -5.871 0.253 -0.095
32 C43 C C43 N N N 0 -5.133 0.354 1.169
33 C44 C C44 N N N 0 -3.641 0.527 0.881
34 HC3 H HC3 N N N 0 -2.171 -0.395 -2.257
35 HC5 H HC5 N N N 0 -1.149 -0.331 1.894
36 H13 H H13 N N N 0 4.142 0.755 -0.115
37 H141 H 1H14 N N N 0 2.325 1.352 -1.693
38 H142 H 2H14 N N N 0 2.658 -0.376 -1.749
39 H20 H H20 N N N 0 -1.018 1.761 -3.631
40 H21 H H21 N N N 0 -0.342 1.963 -5.987
41 H23 H H23 N N N 0 2.371 -1.297 -5.505
42 H29 H H29 N N N 0 0.678 -2.26 5.306
43 H30 H H30 N N N 0 -0.078 -0.273 6.544
44 H31 H H31 N N N 0 -0.13 1.925 5.44
45 H412 H 2H41 N N N 0 -5.511 -1.814 -0.165
46 H401 H 1H40 N N N 0 -3.716 0.144 -1.663
47 H402 H 2H40 N N N 0 -3.508 -1.622 -1.642
48 H411 H 1H41 N N N 0 -5.9 -1.063 -1.73
49 H421 H 1H42 N N N 0 -6.832 0.059 0.144
50 H431 H 1H43 N N N 0 -5.495 1.214 1.732
51 H432 H 2H43 N N N 0 -5.287 -0.552 1.753
52 H441 H 1H44 N N N 0 -3.103 0.655 1.82
53 H442 H 2H44 N N N 0 -3.491 1.406 0.255



DQO : Chemical Bonds

Total Number of Bonds: 57
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.39 N Y
2 C1 C6 C C sing 1.39 N Y
3 C1 C14 C C sing 1.51 N N
4 C2 C3 C C sing 1.39 N Y
5 C2 C10 C C sing 1.48 N Y
6 C3 C4 C C doub 1.39 N Y
7 C3 HC3 C H sing 1.08 N N
8 C4 C5 C C sing 1.39 N Y
9 C4 N9 C N sing 1.4 N N
10 C5 C6 C C doub 1.39 N Y
11 C5 HC5 C H sing 1.08 N N
12 C6 N11 C N sing 1.4 N N
13 N9 C40 N C sing 1.47 N N
14 N9 C44 N C sing 1.47 N N
15 C10 C20 C C doub 1.39 N Y
16 C10 C24 C C sing 1.39 N Y
17 N11 C12 N C sing 1.34 N N
18 N11 C19 N C sing 1.4 N N
19 C12 N13 C N sing 1.35 N N
20 C12 O18 C O doub 1.22 N N
21 N13 C14 N C sing 1.47 N N
22 N13 H13 N H sing 0.97 N N
23 C14 H141 C H sing 1.09 N N
24 C14 H142 C H sing 1.09 N N
25 C19 C28 C C doub 1.39 N Y
26 C19 C32 C C sing 1.39 N Y
27 C20 C21 C C sing 1.38 N Y
28 C20 H20 C H sing 1.08 N N
29 C21 C22 C C doub 1.39 N Y
30 C21 H21 C H sing 1.08 N N
31 C22 C23 C C sing 1.38 N Y
32 C22 F37 C F sing 1.35 N N
33 C23 C24 C C doub 1.38 N Y
34 C23 H23 C H sing 1.08 N N
35 C24 F36 C F sing 1.35 N N
36 C28 C29 C C sing 1.38 N Y
37 C28 CL39 C CL sing 1.73 N N
38 C29 C30 C C doub 1.38 N Y
39 C29 H29 C H sing 1.08 N N
40 C30 C31 C C sing 1.38 N Y
41 C30 H30 C H sing 1.08 N N
42 C31 C32 C C doub 1.38 N Y
43 C31 H31 C H sing 1.08 N N
44 C32 CL38 C CL sing 1.74 N N
45 C40 C41 C C sing 1.53 N N
46 C40 H401 C H sing 1.09 N N
47 C40 H402 C H sing 1.09 N N
48 C41 N42 C N sing 1.47 N N
49 C41 H411 C H sing 1.09 N N
50 C41 H412 C H sing 1.09 N N
51 N42 C43 N C sing 1.47 N N
52 N42 H421 N H sing 1.01 N N
53 C43 C44 C C sing 1.53 N N
54 C43 H431 C H sing 1.09 N N
55 C43 H432 C H sing 1.09 N N
56 C44 H441 C H sing 1.09 N N
57 C44 H442 C H sing 1.09 N N



DQO : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
DQO 1m7q Open in New Window Bound ligand 1 1