Chemical Components in the PDB

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32W : Summary

Code

32W

One-letter code

X

Molecule name

N-(2-methoxyethyl)-4-[(6-pyridin-4-ylquinazolin-2-yl)amino]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-methoxyethyl)-4-{[6-(pyridin-4-yl)quinazolin-2-yl]amino}benzamide
OpenEye OEToolkits 1.9.2 N-(2-methoxyethyl)-4-[(6-pyridin-4-ylquinazolin-2-yl)amino]benzamide

Formula

C23 H21 N5 O2

Formal charge

0

Molecular weight

399.445 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCOC)c1ccc(cc1)Nc4nc2c(cc(cc2)c3ccncc3)cn4
SMILES CACTVS 3.385 COCCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1
SMILES OpenEye OEToolkits 1.9.2 COCCNC(=O)c1ccc(cc1)Nc2ncc3cc(ccc3n2)c4ccncc4
Canonical SMILES CACTVS 3.385 COCCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1
Canonical SMILES OpenEye OEToolkits 1.9.2 COCCNC(=O)c1ccc(cc1)Nc2ncc3cc(ccc3n2)c4ccncc4

IUPAC InChI

InChI=1S/C23H21N5O2/c1-30-13-12-25-22(29)17-2-5-20(6-3-17)27-23-26-15-19-14-18(4-7-21(19)28-23)16-8-10-24-11-9-16/h2-11,14-15H,12-13H2,1H3,(H,25,29)(H,26,27,28)

IUPAC InChI key

NXVFABZXYFFUBF-UHFFFAOYSA-N
32W

wwPDB Information

Atom count

51 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-19

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



32W : Atoms of Molecule

Total Number of Atoms: 51
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N N 0 -5.347 2.046 -1.418
2 C3 C C3 N N N 0 -5.352 0.984 -0.825
3 N N N N N N 0 -6.497 0.519 -0.286
4 C2 C C2 N N N 0 -7.734 1.293 -0.415
5 C1 C C1 N N N 0 -8.876 0.548 0.28
6 O O O N N N 0 -8.616 0.48 1.683
7 C C C N N N 0 -9.628 -0.2 2.429
8 C4 C C4 N Y N 0 -4.107 0.202 -0.702
9 C22 C C22 N Y N 0 -2.921 0.68 -1.265
10 C21 C C21 N Y N 0 -1.761 -0.052 -1.148
11 N1 N N1 N N N 0 -0.595 -2.006 -0.354
12 C7 C C7 N Y N 0 -1.77 -1.268 -0.47
13 C6 C C6 N Y N 0 -2.949 -1.746 0.093
14 C5 C C5 N Y N 0 -4.111 -1.016 -0.016
15 C8 C C8 N Y N 0 0.622 -1.357 -0.228
16 N3 N N3 N Y N 0 1.726 -2.077 -0.231
17 C15 C C15 N Y N 0 2.92 -1.483 -0.112
18 N2 N N2 N Y N 0 0.629 -0.03 -0.115
19 C10 C C10 N Y N 0 2.967 -0.07 0.017
20 C9 C C9 N Y N 0 1.753 0.643 0.014
21 C11 C C11 N Y N 0 4.203 0.575 0.144
22 C14 C C14 N Y N 0 4.115 -2.219 -0.111
23 C13 C C13 N Y N 0 5.306 -1.576 0.013
24 C12 C C12 N Y N 0 5.364 -0.179 0.141
25 C16 C C16 N Y N 0 6.679 0.494 0.275
26 C20 C C20 N Y N 0 7.866 -0.244 0.275
27 C19 C C19 N Y N 0 9.068 0.422 0.402
28 N4 N N4 N Y N 0 9.105 1.735 0.521
29 C18 C C18 N Y N 0 8.008 2.468 0.525
30 C17 C C17 N Y N 0 6.765 1.884 0.398
31 H H H N N N 0 -6.501 -0.328 0.186
32 H21C H H21C N N N 0 -7.602 2.27 0.051
33 H22C H H22C N N N 0 -7.974 1.423 -1.47
34 H11C H H11C N N N 0 -9.813 1.078 0.109
35 H12C H H12C N N N 0 -8.95 -0.461 -0.125
36 HC1 H HC1 N N N 0 -9.718 -1.225 2.069
37 HC2 H HC2 N N N 0 -9.357 -0.209 3.485
38 HC3 H HC3 N N N 0 -10.58 0.315 2.303
39 H22 H H22 N N N 0 -2.914 1.623 -1.792
40 H5 H H5 N N N 0 -5.025 -1.386 0.424
41 H21 H H21 N N N 0 -0.844 0.317 -1.583
42 H6 H H6 N N N 0 -2.952 -2.69 0.618
43 H1 H H1 N N N 0 -0.629 -2.976 -0.361
44 H14 H H14 N N N 0 4.088 -3.294 -0.208
45 H9 H H9 N N N 0 1.744 1.719 0.109
46 H11 H H11 N N N 0 4.251 1.649 0.242
47 H13 H H13 N N N 0 6.222 -2.149 0.013
48 H20 H H20 N N N 0 7.843 -1.319 0.179
49 H17 H H17 N N N 0 5.871 2.49 0.398
50 H19 H H19 N N N 0 9.99 -0.139 0.404
51 H18 H H18 N N N 0 8.084 3.541 0.624



32W : Chemical Bonds

Total Number of Bonds: 54
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C3 O C doub 1.22 N N
2 C3 N C N sing 1.35 N N
3 C3 C4 C C sing 1.48 N N
4 N C2 N C sing 1.46 N N
5 C2 C1 C C sing 1.53 N N
6 C1 O C O sing 1.43 N N
7 O C O C sing 1.43 N N
8 C4 C22 C C sing 1.4 N Y
9 C4 C5 C C doub 1.4 N Y
10 C22 C21 C C doub 1.38 N Y
11 C21 C7 C C sing 1.39 N Y
12 C7 C6 C C doub 1.39 N Y
13 C7 N1 C N sing 1.39 N N
14 C6 C5 C C sing 1.38 N Y
15 N1 C8 N C sing 1.38 N N
16 C8 N3 C N sing 1.32 N Y
17 C8 N2 C N doub 1.33 N Y
18 N3 C15 N C doub 1.34 N Y
19 C15 C10 C C sing 1.42 N Y
20 C15 C14 C C sing 1.4 N Y
21 C10 C9 C C doub 1.41 N Y
22 C10 C11 C C sing 1.4 N Y
23 C9 N2 C N sing 1.32 N Y
24 C14 C13 C C doub 1.36 N Y
25 C13 C12 C C sing 1.4 N Y
26 C12 C11 C C doub 1.38 N Y
27 C12 C16 C C sing 1.48 N N
28 C16 C20 C C doub 1.4 N Y
29 C16 C17 C C sing 1.4 N Y
30 C20 C19 C C sing 1.38 N Y
31 C19 N4 C N doub 1.32 N Y
32 N4 C18 N C sing 1.32 N Y
33 C18 C17 C C doub 1.38 N Y
34 N H N H sing 0.97 N N
35 C2 H21C C H sing 1.09 N N
36 C2 H22C C H sing 1.09 N N
37 C1 H11C C H sing 1.09 N N
38 C1 H12C C H sing 1.09 N N
39 C HC1 C H sing 1.09 N N
40 C HC2 C H sing 1.09 N N
41 C HC3 C H sing 1.09 N N
42 C22 H22 C H sing 1.08 N N
43 C5 H5 C H sing 1.08 N N
44 C21 H21 C H sing 1.08 N N
45 C6 H6 C H sing 1.08 N N
46 N1 H1 N H sing 0.97 N N
47 C14 H14 C H sing 1.08 N N
48 C9 H9 C H sing 1.08 N N
49 C11 H11 C H sing 1.08 N N
50 C13 H13 C H sing 1.08 N N
51 C20 H20 C H sing 1.08 N N
52 C17 H17 C H sing 1.08 N N
53 C19 H19 C H sing 1.08 N N
54 C18 H18 C H sing 1.08 N N



32W : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
32W 4bb4 Open in New Window Bound ligand 1 1