Chemical Components in the PDB

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2QT : Summary

Code

2QT

One-letter code

X

Molecule name

N-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-yl)acetamide
OpenEye OEToolkits 1.7.6 N-[3-(4-azanylquinazolin-6-yl)-5-fluoranyl-phenyl]-2-pyrrolidin-1-yl-ethanamide

Formula

C20 H20 F N5 O

Formal charge

0

Molecular weight

365.404 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc3cc(c2cc1c(ncnc1cc2)N)cc(F)c3)CN4CCCC4
SMILES CACTVS 3.385 Nc1ncnc2ccc(cc12)c3cc(F)cc(NC(=O)CN4CCCC4)c3
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1c3cc(cc(c3)F)NC(=O)CN4CCCC4)c(ncn2)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2ccc(cc12)c3cc(F)cc(NC(=O)CN4CCCC4)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1c3cc(cc(c3)F)NC(=O)CN4CCCC4)c(ncn2)N

IUPAC InChI

InChI=1S/C20H20FN5O/c21-15-7-14(13-3-4-18-17(9-13)20(22)24-12-23-18)8-16(10-15)25-19(27)11-26-5-1-2-6-26/h3-4,7-10,12H,1-2,5-6,11H2,(H,25,27)(H2,22,23,24)

IUPAC InChI key

GDCGMGVDMXRLGC-UHFFFAOYSA-N
2QT

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-09

Last modified at

2014-04-18

Status

Released

Obsoleted

Not Assigned



2QT : Atoms of Molecule

Total Number of Atoms: 47
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 -2.593 -1.707 0.28
2 C2 C C2 N Y N 0 -3.819 -2.293 0.204
3 C3 C C3 N Y N 0 -4.96 -1.504 0.004
4 C4 C C4 N Y N 0 -4.827 -0.098 -0.118
5 C5 C C5 N Y N 0 -3.561 0.488 -0.038
6 C6 C C6 N Y N 0 -2.451 -0.316 0.16
7 C7 C C7 N Y N 0 -1.103 0.296 0.247
8 C8 C C8 N Y N 0 0.018 -0.507 0.441
9 C9 C C9 N Y N 0 1.276 0.07 0.521
10 C10 C C10 N Y N 0 1.416 1.448 0.408
11 C11 C C11 N Y N 0 0.303 2.247 0.215
12 C12 C C12 N Y N 0 -0.955 1.677 0.129
13 N14 N N14 N N N 0 2.404 -0.735 0.716
14 C15 C C15 N N N 0 3.574 -0.408 0.132
15 O16 O O16 N N N 0 3.671 0.627 -0.493
16 C17 C C17 N N N 0 4.761 -1.328 0.256
17 N18 N N18 N N N 0 5.905 -0.751 -0.462
18 C19 C C19 N N N 0 7.011 -1.727 -0.567
19 C20 C C20 N N N 0 8.326 -0.929 -0.489
20 C21 C C21 N N N 0 7.894 0.544 -0.303
21 C22 C C22 N N N 0 6.461 0.415 0.271
22 C23 C C23 N Y N 0 -5.999 0.671 -0.32
23 N24 N N24 N Y N 0 -7.162 0.036 -0.384
24 C25 C C25 N Y N 0 -7.238 -1.28 -0.264
25 N26 N N26 N Y N 0 -6.186 -2.042 -0.076
26 N27 N N27 N N N 0 -5.934 2.042 -0.445
27 F13 F F13 N N N 0 0.445 3.586 0.106
28 H1 H H1 N N N 0 -1.719 -2.32 0.439
29 H2 H H2 N N N 0 -3.912 -3.365 0.298
30 H3 H H3 N N N 0 -3.449 1.559 -0.13
31 H4 H H4 N N N 0 -0.093 -1.578 0.529
32 H5 H H5 N N N 0 2.397 1.896 0.471
33 H6 H H6 N N N 0 -1.821 2.302 -0.026
34 H7 H H7 N N N 0 2.344 -1.528 1.271
35 H8 H H8 N N N 0 5.017 -1.451 1.309
36 H9 H H9 N N N 0 4.514 -2.299 -0.173
37 H11 H H11 N N N 0 6.959 -2.438 0.258
38 H12 H H12 N N N 0 6.951 -2.256 -1.518
39 H13 H H13 N N N 0 8.919 -1.259 0.364
40 H14 H H14 N N N 0 8.893 -1.043 -1.413
41 H15 H H15 N N N 0 8.549 1.052 0.405
42 H16 H H16 N N N 0 7.881 1.066 -1.26
43 H17 H H17 N N N 0 5.88 1.313 0.062
44 H18 H H18 N N N 0 6.492 0.216 1.343
45 H19 H H19 N N N 0 -8.209 -1.748 -0.324
46 H20 H H20 N N N 0 -5.076 2.493 -0.396
47 H21 H H21 N N N 0 -6.745 2.556 -0.583



2QT : Chemical Bonds

Total Number of Bonds: 50
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C20 C19 C C sing 1.54 N N
2 C20 C21 C C sing 1.55 N N
3 C19 N18 C N sing 1.48 N N
4 C21 C22 C C sing 1.55 N N
5 C22 N18 C N sing 1.49 N N
6 N18 C17 N C sing 1.47 N N
7 C17 C15 C C sing 1.51 N N
8 C15 N14 C N sing 1.35 N N
9 C15 O16 C O doub 1.21 N N
10 N14 C9 N C sing 1.4 N N
11 C9 C8 C C doub 1.39 N Y
12 C9 C10 C C sing 1.39 N Y
13 C8 C7 C C sing 1.39 N Y
14 C1 C2 C C doub 1.36 N Y
15 C1 C6 C C sing 1.4 N Y
16 C10 C11 C C doub 1.38 N Y
17 C2 C3 C C sing 1.4 N Y
18 C7 C6 C C sing 1.48 N N
19 C7 C12 C C doub 1.39 N Y
20 C6 C5 C C doub 1.38 N Y
21 C11 C12 C C sing 1.38 N Y
22 C11 F13 C F sing 1.35 N N
23 C3 N26 C N doub 1.34 N Y
24 C3 C4 C C sing 1.42 N Y
25 N26 C25 N C sing 1.31 N Y
26 C5 C4 C C sing 1.4 N Y
27 C4 C23 C C doub 1.42 N Y
28 C25 N24 C N doub 1.32 N Y
29 C23 N24 C N sing 1.33 N Y
30 C23 N27 C N sing 1.38 N N
31 C1 H1 C H sing 1.08 N N
32 C2 H2 C H sing 1.08 N N
33 C5 H3 C H sing 1.08 N N
34 C8 H4 C H sing 1.08 N N
35 C10 H5 C H sing 1.08 N N
36 C12 H6 C H sing 1.08 N N
37 N14 H7 N H sing 0.97 N N
38 C17 H8 C H sing 1.09 N N
39 C17 H9 C H sing 1.09 N N
40 C19 H11 C H sing 1.09 N N
41 C19 H12 C H sing 1.09 N N
42 C20 H13 C H sing 1.09 N N
43 C20 H14 C H sing 1.09 N N
44 C21 H15 C H sing 1.09 N N
45 C21 H16 C H sing 1.09 N N
46 C22 H17 C H sing 1.09 N N
47 C22 H18 C H sing 1.09 N N
48 C25 H19 C H sing 1.08 N N
49 N27 H20 N H sing 0.97 N N
50 N27 H21 N H sing 0.97 N N



2QT : Used in PDB Entries

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