Chemical Components in the PDB

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1NV : Summary

Code

1NV

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C23 H13 F6 N3 O3

Formal charge

0

Molecular weight

493.358 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c4c(C(=O)N)cccc4Oc3ccc1c(C(=O)N=CN1Cc2c(F)cc(F)cc2F)c3
SMILES CACTVS 3.370 NC(=O)c1cccc(Oc2ccc3N(Cc4c(F)cc(F)cc4F)C=NC(=O)c3c2)c1C(F)(F)F
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)N
Canonical SMILES CACTVS 3.370 NC(=O)c1cccc(Oc2ccc3N(Cc4c(F)cc(F)cc4F)C=NC(=O)c3c2)c1C(F)(F)F
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)N

IUPAC InChI

InChI=1S/C23H13F6N3O3/c24-11-6-16(25)15(17(26)7-11)9-32-10-31-22(34)14-8-12(4-5-18(14)32)35-19-3-1-2-13(21(30)33)20(19)23(27,28)29/h1-8,10H,9H2,(H2,30,33)

IUPAC InChI key

UJEKCTGHTGBATO-UHFFFAOYSA-N
1NV

wwPDB Information

Atom count

48 (35 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



1NV : Atoms of Molecule

Total Number of Atoms: 48
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 5.75 0.317 0.105
2 C2 C C2 N Y N 0 6.233 1.497 0.643
3 C3 C C3 N Y N 0 5.628 2.701 0.326
4 C4 C C4 N Y N 0 4.54 2.726 -0.529
5 C5 C C5 N Y N 0 4.057 1.546 -1.068
6 C6 C C6 N Y N 0 4.665 0.342 -0.755
7 C7 C C7 N N N 0 4.143 -0.942 -1.346
8 N8 N N8 N N N 0 2.987 -2.966 1.468
9 C9 C C9 N N N 0 3.73 -2.361 0.583
10 N10 N N10 N N N 0 3.233 -1.584 -0.394
11 C11 C C11 N Y N 0 1.87 -1.385 -0.508
12 C12 C C12 N Y N 0 1.023 -2.015 0.423
13 C13 C C13 N Y N 0 -0.356 -1.839 0.343
14 C14 C C14 N Y N 0 -0.882 -1.042 -0.658
15 C15 C C15 N Y N 0 -0.041 -0.42 -1.577
16 C16 C C16 N Y N 0 1.325 -0.589 -1.506
17 C17 C C17 N N N 0 1.645 -2.851 1.465
18 O18 O O18 N N N 0 0.965 -3.423 2.299
19 F19 F F19 N N N 0 -5.557 0.655 -1.852
20 O20 O O20 N N N 0 -2.227 -0.863 -0.743
21 C21 C C21 N Y N 0 -2.817 -0.021 0.145
22 C22 C C22 N Y N 0 -2.065 0.554 1.161
23 C23 C C23 N Y N 0 -2.66 1.412 2.067
24 C24 C C24 N Y N 0 -4.005 1.703 1.969
25 C25 C C25 N Y N 0 -4.769 1.13 0.95
26 C26 C C26 N Y N 0 -4.167 0.269 0.033
27 C27 C C27 N N N 0 -4.984 -0.354 -1.069
28 F28 F F28 N N N 0 6.099 3.853 0.853
29 F29 F F29 N N N 0 -5.997 -1.141 -0.511
30 F30 F F30 N N N 0 -4.159 -1.152 -1.868
31 F31 F F31 N N N 0 6.34 -0.858 0.414
32 F32 F F32 N N N 0 2.994 1.569 -1.902
33 C33 C C33 N N N 0 -6.211 1.439 0.841
34 O34 O O34 N N N 0 -6.888 0.89 -0.0050
35 N35 N N35 N N N 0 -6.774 2.332 1.68
36 H1 H H1 N N N 0 7.082 1.479 1.31
37 H2 H H2 N N N 0 4.067 3.665 -0.775
38 H3 H H3 N N N 0 3.607 -0.725 -2.271
39 H4 H H4 N N N 0 4.977 -1.611 -1.558
40 H5 H H5 N N N 0 4.8 -2.492 0.638
41 H6 H H6 N N N 0 -1.009 -2.321 1.055
42 H7 H H7 N N N 0 -0.464 0.2 -2.353
43 H8 H H8 N N N 0 1.969 -0.102 -2.223
44 H9 H H9 N N N 0 -1.012 0.329 1.243
45 H10 H H10 N N N 0 -2.069 1.855 2.856
46 H11 H H11 N N N 0 -4.466 2.373 2.679
47 H12 H H12 N N N 0 -6.233 2.77 2.355
48 H13 H H13 N N N 0 -7.72 2.535 1.608



1NV : 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 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 F19 C27 F C sing 1.4 N N
5 C3 C2 C C doub 1.38 N Y
6 C3 C4 C C sing 1.38 N Y
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 N35 C33 N C sing 1.35 N N
11 O34 C33 O C doub 1.21 N N
12 C33 C25 C C sing 1.48 N N
13 C26 C25 C C doub 1.39 N Y
14 C26 C21 C C sing 1.39 N Y
15 C1 F31 C F sing 1.35 N N
16 C1 C6 C C doub 1.38 N Y
17 O20 C14 O C sing 1.36 N N
18 O20 C21 O C sing 1.36 N N
19 C5 C6 C C sing 1.38 N Y
20 C5 F32 C F sing 1.35 N N
21 C25 C24 C C sing 1.4 N Y
22 C14 C15 C C doub 1.39 N Y
23 C14 C13 C C sing 1.38 N Y
24 C21 C22 C C doub 1.39 N Y
25 C6 C7 C C sing 1.51 N N
26 C15 C16 C C sing 1.38 N Y
27 C13 C12 C C doub 1.39 N Y
28 C16 C11 C C doub 1.39 N Y
29 C12 C11 C C sing 1.41 N Y
30 C12 C17 C C sing 1.47 N N
31 O18 C17 O C doub 1.22 N N
32 C24 C23 C C doub 1.38 N Y
33 C11 N10 C N sing 1.38 N N
34 C17 N8 C N sing 1.35 N N
35 C22 C23 C C sing 1.38 N Y
36 C7 N10 C N sing 1.47 N N
37 N8 C9 N C doub 1.3 N N
38 N10 C9 N C sing 1.34 N N
39 C2 H1 C H sing 1.08 N N
40 C4 H2 C H sing 1.08 N N
41 C7 H3 C H sing 1.09 N N
42 C7 H4 C H sing 1.09 N N
43 C9 H5 C H sing 1.08 N N
44 C13 H6 C H sing 1.08 N N
45 C15 H7 C H sing 1.08 N N
46 C16 H8 C H sing 1.08 N N
47 C22 H9 C H sing 1.08 N N
48 C23 H10 C H sing 1.08 N N
49 C24 H11 C H sing 1.08 N N
50 N35 H12 N H sing 0.97 N N
51 N35 H13 N H sing 0.97 N N



1NV : Used in PDB Entries

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