Chemical Components in the PDB

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1NW : Summary

Code

1NW

One-letter code

X

Molecule name

3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzamide
OpenEye OEToolkits 1.7.6 3-[4-oxidanylidene-1-[[2,4,6-tris(fluoranyl)phenyl]methyl]quinazolin-6-yl]oxy-N-pyridin-3-yl-2-(trifluoromethyl)benzamide

Formula

C28 H16 F6 N4 O3

Formal charge

0

Molecular weight

570.442 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c5c(C(=O)Nc1cccnc1)cccc5Oc4ccc2c(C(=O)N=CN2Cc3c(F)cc(F)cc3F)c4
SMILES CACTVS 3.370 Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4cccc(C(=O)Nc5cccnc5)c4C(F)(F)F)ccc23)c(F)c1
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F)C(F)(F)F)C(=O)Nc5cccnc5
Canonical SMILES CACTVS 3.370 Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4cccc(C(=O)Nc5cccnc5)c4C(F)(F)F)ccc23)c(F)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F)C(F)(F)F)C(=O)Nc5cccnc5

IUPAC InChI

InChI=1S/C28H16F6N4O3/c29-15-9-21(30)20(22(31)10-15)13-38-14-36-26(39)19-11-17(6-7-23(19)38)41-24-5-1-4-18(25(24)28(32,33)34)27(40)37-16-3-2-8-35-12-16/h1-12,14H,13H2,(H,37,40)

IUPAC InChI key

CIHFVIXMEBGFHF-UHFFFAOYSA-N
1NW

wwPDB Information

Atom count

57 (41 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

2013-06-28

Status

Released

Obsoleted

Not Assigned



1NW : Atoms of Molecule

Total Number of Atoms: 57
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 6.978 0.909 0.225
2 C2 C C2 N Y N 0 7.267 2.223 0.549
3 C3 C C3 N Y N 0 6.542 3.254 -0.024
4 C4 C C4 N Y N 0 5.527 2.97 -0.923
5 C5 C C5 N Y N 0 5.238 1.655 -1.247
6 C6 C C6 N Y N 0 5.967 0.625 -0.678
7 C7 C C7 N N N 0 5.656 -0.805 -1.035
8 N8 N N8 N N N 0 4.579 -2.419 2.061
9 C9 C C9 N N N 0 5.297 -1.889 1.11
10 N10 N N10 N N N 0 4.773 -1.382 -0.019
11 C11 C C11 N Y N 0 3.407 -1.401 -0.228
12 C12 C C12 N Y N 0 2.586 -1.962 0.768
13 C13 C C13 N Y N 0 1.206 -2.001 0.594
14 C14 C C14 N Y N 0 0.651 -1.484 -0.563
15 C15 C C15 N Y N 0 1.466 -0.93 -1.546
16 C16 C C16 N Y N 0 2.835 -0.887 -1.383
17 C17 C C17 N N N 0 3.238 -2.497 1.977
18 O18 O O18 N N N 0 2.581 -2.995 2.875
19 F19 F F19 N N N 0 -4.14 -0.759 -2.255
20 O20 O O20 N N N 0 -0.696 -1.517 -0.741
21 C21 C C21 N Y N 0 -1.45 -0.603 -0.076
22 C22 C C22 N Y N 0 -0.851 0.272 0.819
23 C23 C C23 N Y N 0 -1.613 1.204 1.499
24 C24 C C24 N Y N 0 -2.976 1.271 1.29
25 C25 C C25 N Y N 0 -3.588 0.396 0.391
26 C26 C C26 N Y N 0 -2.816 -0.541 -0.297
27 C27 C C27 N N N 0 -3.469 -1.49 -1.269
28 F28 F F28 N N N 0 6.824 4.536 0.292
29 F29 F F29 N N N 0 -4.382 -2.301 -0.587
30 F30 F F30 N N N 0 -2.49 -2.29 -1.868
31 F31 F F31 N N N 0 7.685 -0.096 0.785
32 F32 F F32 N N N 0 4.248 1.378 -2.123
33 C33 C C33 N N N 0 -5.047 0.464 0.166
34 O34 O O34 N N N 0 -5.589 -0.349 -0.558
35 N35 N N35 N N N 0 -5.776 1.428 0.762
36 C36 C C36 N Y N 0 -7.17 1.426 0.641
37 C37 C C37 N Y N 0 -7.968 1.883 1.682
38 N38 N N38 N Y N 0 -9.281 1.883 1.571
39 C39 C C39 N Y N 0 -9.887 1.455 0.481
40 C40 C C40 N Y N 0 -9.16 0.986 -0.598
41 C41 C C41 N Y N 0 -7.777 0.973 -0.527
42 H1 H H1 N N N 0 8.059 2.445 1.25
43 H2 H H2 N N N 0 4.961 3.773 -1.369
44 H3 H H3 N N N 0 5.162 -0.838 -2.007
45 H4 H H4 N N N 0 6.582 -1.378 -1.079
46 H5 H H5 N N N 0 6.369 -1.855 1.237
47 H6 H H6 N N N 0 0.572 -2.431 1.357
48 H7 H H7 N N N 0 1.022 -0.529 -2.446
49 H8 H H8 N N N 0 3.459 -0.455 -2.151
50 H9 H H9 N N N 0 0.215 0.224 0.987
51 H10 H H10 N N N 0 -1.141 1.882 2.195
52 H11 H H11 N N N 0 -3.568 2.0 1.823
53 H12 H H12 N N N 0 -5.335 2.123 1.275
54 H13 H H13 N N N 0 -7.508 2.24 2.591
55 H14 H H14 N N N 0 -10.966 1.468 0.431
56 H15 H H15 N N N 0 -9.665 0.638 -1.487
57 H16 H H16 N N N 0 -7.184 0.612 -1.355



1NW : Chemical Bonds

Total Number of Bonds: 61
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 F30 C27 F C sing 1.4 N N
3 F29 C27 F C sing 1.4 N N
4 C39 C40 C C doub 1.38 N Y
5 C39 N38 C N sing 1.32 N Y
6 F19 C27 F C sing 1.4 N N
7 C40 C41 C C sing 1.38 N Y
8 N38 C37 N C doub 1.32 N Y
9 C27 C26 C C sing 1.51 N N
10 C3 C2 C C doub 1.38 N Y
11 C3 C4 C C sing 1.39 N Y
12 C41 C36 C C doub 1.39 N Y
13 C37 C36 C C sing 1.39 N Y
14 C2 C1 C C sing 1.38 N Y
15 C36 N35 C N sing 1.4 N N
16 O34 C33 O C doub 1.22 N N
17 C4 C5 C C doub 1.38 N Y
18 C33 N35 C N sing 1.35 N N
19 C33 C25 C C sing 1.48 N N
20 C26 C25 C C doub 1.4 N Y
21 C26 C21 C C sing 1.39 N Y
22 C1 F31 C F sing 1.35 N N
23 C1 C6 C C doub 1.38 N Y
24 O20 C14 O C sing 1.36 N N
25 O20 C21 O C sing 1.36 N N
26 C25 C24 C C sing 1.4 N Y
27 C5 C6 C C sing 1.38 N Y
28 C5 F32 C F sing 1.35 N N
29 C14 C15 C C doub 1.39 N Y
30 C14 C13 C C sing 1.38 N Y
31 C15 C16 C C sing 1.38 N Y
32 C21 C22 C C doub 1.39 N Y
33 C6 C7 C C sing 1.51 N N
34 C13 C12 C C doub 1.39 N Y
35 C16 C11 C C doub 1.39 N Y
36 C12 C11 C C sing 1.41 N Y
37 C12 C17 C C sing 1.47 N N
38 C11 N10 C N sing 1.38 N N
39 C24 C23 C C doub 1.38 N Y
40 O18 C17 O C doub 1.22 N N
41 C17 N8 C N sing 1.35 N N
42 N10 C7 N C sing 1.46 N N
43 N10 C9 N C sing 1.34 N N
44 C22 C23 C C sing 1.38 N Y
45 N8 C9 N C doub 1.3 N N
46 C2 H1 C H sing 1.08 N N
47 C4 H2 C H sing 1.08 N N
48 C7 H3 C H sing 1.09 N N
49 C7 H4 C H sing 1.09 N N
50 C9 H5 C H sing 1.08 N N
51 C13 H6 C H sing 1.08 N N
52 C15 H7 C H sing 1.08 N N
53 C16 H8 C H sing 1.08 N N
54 C22 H9 C H sing 1.08 N N
55 C23 H10 C H sing 1.08 N N
56 C24 H11 C H sing 1.08 N N
57 N35 H12 N H sing 0.97 N N
58 C37 H13 C H sing 1.08 N N
59 C39 H14 C H sing 1.08 N N
60 C40 H15 C H sing 1.08 N N
61 C41 H16 C H sing 1.08 N N



1NW : Used in PDB Entries

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