Chemical Components in the PDB

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1NU : Summary

Code

1NU

One-letter code

X

Molecule name

1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy]quinazolin-4(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy]quinazolin-4(1H)-one
OpenEye OEToolkits 1.7.6 6-[2-(trifluoromethyl)phenoxy]-1-[[2,4,6-tris(fluoranyl)phenyl]methyl]quinazolin-4-one

Formula

C22 H12 F6 N2 O2

Formal charge

0

Molecular weight

450.333 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c4ccccc4Oc3ccc1c(C(=O)N=CN1Cc2c(F)cc(F)cc2F)c3
SMILES CACTVS 3.370 Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4ccccc4C(F)(F)F)ccc23)c(F)c1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(F)(F)F)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F
Canonical SMILES CACTVS 3.370 Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4ccccc4C(F)(F)F)ccc23)c(F)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(F)(F)F)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F

IUPAC InChI

InChI=1S/C22H12F6N2O2/c23-12-7-17(24)15(18(25)8-12)10-30-11-29-21(31)14-9-13(5-6-19(14)30)32-20-4-2-1-3-16(20)22(26,27)28/h1-9,11H,10H2

IUPAC InChI key

SELQSCGULJIZPA-UHFFFAOYSA-N
1NU

wwPDB Information

Atom count

44 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-08

Last modified at

2013-07-05

Status

Released

Obsoleted

Not Assigned



1NU : Atoms of Molecule

Total Number of Atoms: 44
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 5.152 -0.038 0.026
2 C2 C C2 N Y N 0 5.76 -1.079 -0.654
3 C3 C C3 N Y N 0 5.241 -2.36 -0.566
4 C4 C C4 N Y N 0 4.114 -2.599 0.202
5 C5 C C5 N Y N 0 3.507 -1.558 0.882
6 C6 C C6 N Y N 0 4.028 -0.278 0.799
7 C7 C C7 N N N 0 3.371 0.854 1.544
8 N8 N N8 N N N 0 2.162 3.176 -1.006
9 C9 C C9 N N N 0 2.917 2.506 -0.18
10 N10 N N10 N N N 0 2.448 1.558 0.649
11 C11 C C11 N Y N 0 1.103 1.241 0.664
12 C12 C C12 N Y N 0 0.244 1.935 -0.208
13 C13 C C13 N Y N 0 -1.118 1.645 -0.224
14 C14 C C14 N Y N 0 -1.615 0.671 0.624
15 C15 C C15 N Y N 0 -0.762 -0.014 1.485
16 C16 C C16 N Y N 0 0.588 0.268 1.508
17 C17 C C17 N N N 0 0.835 2.96 -1.087
18 O18 O O18 N N N 0 0.143 3.595 -1.864
19 F19 F F19 N N N 0 -6.938 -0.909 0.496
20 O20 O O20 N N N 0 -2.942 0.381 0.615
21 C21 C C21 N Y N 0 -3.428 -0.35 -0.423
22 C22 C C22 N Y N 0 -2.599 -0.69 -1.482
23 C23 C C23 N Y N 0 -3.096 -1.433 -2.535
24 C24 C C24 N Y N 0 -4.418 -1.838 -2.535
25 C25 C C25 N Y N 0 -5.247 -1.5 -1.48
26 C26 C C26 N Y N 0 -4.754 -0.762 -0.422
27 C27 C C27 N N N 0 -5.657 -0.395 0.727
28 F28 F F28 N N N 0 5.834 -3.376 -1.23
29 F29 F F29 N N N 0 -5.727 0.998 0.838
30 F30 F F30 N N N 0 -5.146 -0.932 1.913
31 F31 F F31 N N N 0 5.658 1.212 -0.06
32 F32 F F32 N N N 0 2.407 -1.791 1.632
33 H1 H H1 N N N 0 6.639 -0.893 -1.253
34 H2 H H2 N N N 0 3.709 -3.598 0.27
35 H3 H H3 N N N 0 2.818 0.456 2.395
36 H4 H H4 N N N 0 4.133 1.548 1.898
37 H5 H H5 N N N 0 3.974 2.724 -0.162
38 H6 H H6 N N N 0 -1.78 2.175 -0.892
39 H7 H H7 N N N 0 -1.161 -0.772 2.142
40 H8 H H8 N N N 0 1.242 -0.269 2.18
41 H9 H H9 N N N 0 -1.567 -0.375 -1.483
42 H10 H H10 N N N 0 -2.451 -1.698 -3.36
43 H11 H H11 N N N 0 -4.805 -2.418 -3.36
44 H12 H H12 N N N 0 -6.279 -1.817 -1.482



1NU : Chemical Bonds

Total Number of Bonds: 47
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 C3 C2 C C doub 1.38 N Y
5 C3 C4 C C sing 1.38 N Y
6 F30 C27 F C sing 1.4 N N
7 C27 C26 C C sing 1.51 N N
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 C1 F31 C F sing 1.35 N N
13 C1 C6 C C doub 1.39 N Y
14 O20 C21 O C sing 1.36 N N
15 O20 C14 O C sing 1.36 N N
16 C5 C6 C C sing 1.38 N Y
17 C5 F32 C F sing 1.35 N N
18 C25 C24 C C sing 1.38 N Y
19 C21 C22 C C doub 1.39 N Y
20 C14 C15 C C doub 1.39 N Y
21 C14 C13 C C sing 1.38 N Y
22 C6 C7 C C sing 1.51 N N
23 C15 C16 C C sing 1.38 N Y
24 C13 C12 C C doub 1.39 N Y
25 C16 C11 C C doub 1.39 N Y
26 C12 C11 C C sing 1.41 N Y
27 C12 C17 C C sing 1.47 N N
28 O18 C17 O C doub 1.22 N N
29 C24 C23 C C doub 1.38 N Y
30 C11 N10 C N sing 1.38 N N
31 C17 N8 C N sing 1.35 N N
32 C22 C23 C C sing 1.38 N Y
33 C7 N10 C N sing 1.47 N N
34 N10 C9 N C sing 1.34 N N
35 N8 C9 N C doub 1.3 N N
36 C2 H1 C H sing 1.08 N N
37 C4 H2 C H sing 1.08 N N
38 C7 H3 C H sing 1.09 N N
39 C7 H4 C H sing 1.09 N N
40 C9 H5 C H sing 1.08 N N
41 C13 H6 C H sing 1.08 N N
42 C15 H7 C H sing 1.08 N N
43 C16 H8 C H sing 1.08 N N
44 C22 H9 C H sing 1.08 N N
45 C23 H10 C H sing 1.08 N N
46 C24 H11 C H sing 1.08 N N
47 C25 H12 C H sing 1.08 N N



1NU : Used in PDB Entries

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