Chemical Components in the PDB

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1MB : Summary

Code

1MB

One-letter code

X

Molecule name

1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one
OpenEye OEToolkits 1.7.6 1-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[3-(trifluoromethyl)pyridin-2-yl]oxy-quinazolin-4-one

Formula

C21 H12 F5 N3 O2

Formal charge

0

Molecular weight

433.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c4cccnc4Oc3ccc1c(C(=O)N=CN1Cc2ccc(F)cc2F)c3
SMILES CACTVS 3.370 Fc1ccc(CN2C=NC(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc23)c(F)c1
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(nc1)Oc2ccc3c(c2)C(=O)N=CN3Cc4ccc(cc4F)F)C(F)(F)F
Canonical SMILES CACTVS 3.370 Fc1ccc(CN2C=NC(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc23)c(F)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(nc1)Oc2ccc3c(c2)C(=O)N=CN3Cc4ccc(cc4F)F)C(F)(F)F

IUPAC InChI

InChI=1S/C21H12F5N3O2/c22-13-4-3-12(17(23)8-13)10-29-11-28-19(30)15-9-14(5-6-18(15)29)31-20-16(21(24,25)26)2-1-7-27-20/h1-9,11H,10H2

IUPAC InChI key

SWXDHFLZCMRYEP-UHFFFAOYSA-N
1MB

wwPDB Information

Atom count

43 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-26

Last modified at

2013-06-07

Status

Released

Obsoleted

Not Assigned



1MB : Atoms of Molecule

Total Number of Atoms: 43
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 5.061 0.287 0.008
2 C2 C C2 N Y N 0 5.538 1.446 0.596
3 C3 C C3 N Y N 0 5.016 2.673 0.227
4 C4 C C4 N Y N 0 4.016 2.741 -0.729
5 C5 C C5 N Y N 0 3.54 1.583 -1.314
6 C6 C C6 N Y N 0 4.065 0.357 -0.951
7 C7 C C7 N N N 0 3.548 -0.904 -1.594
8 N8 N N8 N N N 0 2.352 -3.157 1.022
9 C9 C C9 N N N 0 3.103 -2.511 0.174
10 N10 N N10 N N N 0 2.631 -1.581 -0.675
11 C11 C C11 N Y N 0 1.287 -1.259 -0.686
12 C12 C C12 N Y N 0 0.433 -1.928 0.21
13 C13 C C13 N Y N 0 -0.928 -1.632 0.23
14 C14 C C14 N Y N 0 -1.428 -0.678 -0.638
15 C15 C C15 N Y N 0 -0.58 -0.019 -1.524
16 C16 C C16 N Y N 0 0.768 -0.304 -1.55
17 C17 C C17 N N N 0 1.027 -2.934 1.109
18 O18 O O18 N N N 0 0.339 -3.546 1.906
19 F19 F F19 N N N 0 -6.763 0.87 -0.498
20 O20 O O20 N N N 0 -2.755 -0.383 -0.626
21 C21 C C21 N Y N 0 -3.223 0.407 0.373
22 N22 N N22 N Y N 0 -2.405 0.799 1.336
23 C23 C C23 N Y N 0 -2.819 1.568 2.326
24 C24 C C24 N Y N 0 -4.131 1.992 2.391
25 C25 C C25 N Y N 0 -5.021 1.603 1.399
26 C26 C C26 N Y N 0 -4.555 0.802 0.371
27 C27 C C27 N N N 0 -5.483 0.354 -0.728
28 F28 F F28 N N N 0 5.481 3.805 0.8
29 F29 F F29 N N N 0 -5.54 -1.044 -0.748
30 F30 F F30 N N N 0 -5.007 0.819 -1.959
31 F31 F F31 N N N 0 5.57 -0.912 0.367
32 H1 H H1 N N N 0 6.318 1.392 1.341
33 H2 H H2 N N N 0 3.608 3.699 -1.016
34 H3 H H3 N N N 0 2.76 1.637 -2.059
35 H4 H H4 N N N 0 3.02 -0.652 -2.514
36 H5 H H5 N N N 0 4.385 -1.563 -1.824
37 H6 H H6 N N N 0 4.159 -2.734 0.152
38 H7 H H7 N N N 0 -1.587 -2.143 0.916
39 H8 H H8 N N N 0 -0.982 0.724 -2.197
40 H9 H H9 N N N 0 1.419 0.212 -2.24
41 H10 H H10 N N N 0 -2.122 1.868 3.094
42 H11 H H11 N N N 0 -4.461 2.621 3.205
43 H12 H H12 N N N 0 -6.052 1.921 1.427



1MB : 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 F28 C3 F C sing 1.35 N N
2 F29 C27 F C sing 1.4 N N
3 F19 C27 F C sing 1.4 N N
4 F30 C27 F C sing 1.4 N N
5 C27 C26 C C sing 1.51 N N
6 C3 C2 C C doub 1.38 N Y
7 C3 C4 C C sing 1.39 N Y
8 C2 C1 C C sing 1.38 N Y
9 C4 C5 C C doub 1.38 N Y
10 C26 C25 C C doub 1.38 N Y
11 C26 C21 C C sing 1.39 N Y
12 O20 C14 O C sing 1.36 N N
13 O20 C21 O C sing 1.36 N N
14 C1 F31 C F sing 1.35 N N
15 C1 C6 C C doub 1.38 N Y
16 C25 C24 C C sing 1.39 N Y
17 C5 C6 C C sing 1.38 N Y
18 C14 C13 C C doub 1.38 N Y
19 C14 C15 C C sing 1.39 N Y
20 C21 N22 C N doub 1.32 N Y
21 C13 C12 C C sing 1.39 N Y
22 C15 C16 C C doub 1.38 N Y
23 C6 C7 C C sing 1.51 N N
24 C12 C17 C C sing 1.47 N N
25 C12 C11 C C doub 1.41 N Y
26 O18 C17 O C doub 1.22 N N
27 C16 C11 C C sing 1.39 N Y
28 C17 N8 C N sing 1.35 N N
29 C24 C23 C C doub 1.38 N Y
30 C11 N10 C N sing 1.38 N N
31 N22 C23 N C sing 1.32 N Y
32 N8 C9 N C doub 1.3 N N
33 N10 C7 N C sing 1.46 N N
34 N10 C9 N C sing 1.34 N N
35 C2 H1 C H sing 1.08 N N
36 C4 H2 C H sing 1.08 N N
37 C5 H3 C H sing 1.08 N N
38 C7 H4 C H sing 1.09 N N
39 C7 H5 C H sing 1.09 N N
40 C9 H6 C H sing 1.08 N N
41 C13 H7 C H sing 1.08 N N
42 C15 H8 C H sing 1.08 N N
43 C16 H9 C H sing 1.08 N N
44 C23 H10 C H sing 1.08 N N
45 C24 H11 C H sing 1.08 N N
46 C25 H12 C H sing 1.08 N N



1MB : Used in PDB Entries

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