Chemical Components in the PDB

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2GU : Summary

Code

2GU

One-letter code

X

Molecule name

5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide
OpenEye OEToolkits 1.7.6 5-(2-azanylquinazolin-6-yl)-N-(4,4-dimethyl-2-oxidanylidene-1,3-dihydroquinolin-7-yl)-2-fluoranyl-benzamide

Formula

C26 H22 F N5 O2

Formal charge

0

Molecular weight

455.484 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc3ccc(c2cc1cnc(nc1cc2)N)cc3C(=O)Nc4ccc5c(c4)NC(=O)CC5(C)C
SMILES CACTVS 3.385 CC1(C)CC(=O)Nc2cc(NC(=O)c3cc(ccc3F)c4ccc5nc(N)ncc5c4)ccc12
SMILES OpenEye OEToolkits 1.7.6 CC1(CC(=O)Nc2c1ccc(c2)NC(=O)c3cc(ccc3F)c4ccc5c(c4)cnc(n5)N)C
Canonical SMILES CACTVS 3.385 CC1(C)CC(=O)Nc2cc(NC(=O)c3cc(ccc3F)c4ccc5nc(N)ncc5c4)ccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1(CC(=O)Nc2c1ccc(c2)NC(=O)c3cc(ccc3F)c4ccc5c(c4)cnc(n5)N)C

IUPAC InChI

InChI=1S/C26H22FN5O2/c1-26(2)12-23(33)31-22-11-17(5-6-19(22)26)30-24(34)18-10-15(3-7-20(18)27)14-4-8-21-16(9-14)13-29-25(28)32-21/h3-11,13H,12H2,1-2H3,(H,30,34)(H,31,33)(H2,28,29,32)

IUPAC InChI key

CPSBEKUNRLHZKJ-UHFFFAOYSA-N
2GU

wwPDB Information

Atom count

56 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-17

Last modified at

2013-12-06

Status

Released

Obsoleted

Not Assigned



2GU : Atoms of Molecule

Total Number of Atoms: 56
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 -5.175 0.857 -0.03
2 C2 C C2 N Y N 0 -6.23 -0.062 0.051
3 C3 C C3 N Y N 0 -7.577 0.348 0.036
4 N1 N N1 N Y N 0 -8.514 -0.572 0.115
5 C4 C C4 N Y N 0 -8.214 -1.866 0.208
6 N2 N N2 N N N 0 -9.246 -2.783 0.288
7 N3 N N3 N Y N 0 -6.971 -2.309 0.226
8 C5 C C5 N Y N 0 -5.948 -1.449 0.151
9 C6 C C6 N Y N 0 -4.614 -1.886 0.168
10 C7 C C7 N Y N 0 -3.603 -0.98 0.089
11 C8 C C8 N Y N 0 -3.872 0.394 -0.016
12 C9 C C9 N Y N 0 -2.748 1.359 -0.1
13 C10 C C10 N Y N 0 -1.435 0.901 -0.076
14 C11 C C11 N Y N 0 -3.007 2.725 -0.21
15 C12 C C12 N Y N 0 -1.965 3.626 -0.295
16 C13 C C13 N Y N 0 -0.655 3.18 -0.272
17 F1 F F1 N N N 0 0.361 4.067 -0.355
18 C14 C C14 N Y N 0 -0.383 1.813 -0.156
19 C15 C C15 N N N 0 1.015 1.336 -0.131
20 O1 O O1 N N N 0 1.93 2.131 -0.21
21 N4 N N4 N N N 0 1.275 0.018 -0.02
22 C16 C C16 N Y N 0 2.593 -0.444 -0.093
23 C17 C C17 N Y N 0 3.626 0.319 0.432
24 C18 C C18 N Y N 0 2.869 -1.669 -0.686
25 C19 C C19 N Y N 0 4.17 -2.129 -0.75
26 C20 C C20 N Y N 0 5.202 -1.37 -0.23
27 C21 C C21 N Y N 0 4.933 -0.14 0.356
28 N5 N N5 N N N 0 5.976 0.629 0.881
29 C22 C C22 N N N 0 7.255 0.351 0.577
30 O2 O O2 N N N 0 8.149 0.965 1.121
31 C23 C C23 N N N 0 7.588 -0.715 -0.433
32 C24 C C24 N N N 0 6.616 -1.887 -0.285
33 C25 C C25 N N N 0 6.766 -2.832 -1.479
34 C26 C C26 N N N 0 6.931 -2.646 1.006
35 H1 H H1 N N N 0 -5.378 1.915 -0.106
36 H2 H H2 N N N 0 -7.835 1.394 -0.039
37 H3 H H3 N N N 0 -10.167 -2.479 0.275
38 H4 H H4 N N N 0 -9.049 -3.731 0.356
39 H5 H H5 N N N 0 -4.391 -2.94 0.243
40 H6 H H6 N N N 0 -2.579 -1.323 0.102
41 H7 H H7 N N N 0 -1.231 -0.156 0.005
42 H8 H H8 N N N 0 -4.028 3.079 -0.229
43 H9 H H9 N N N 0 -2.173 4.682 -0.38
44 H10 H H10 N N N 0 0.547 -0.611 0.111
45 H11 H H11 N N N 0 3.413 1.27 0.898
46 H12 H H12 N N N 0 2.066 -2.264 -1.097
47 H13 H H13 N N N 0 4.382 -3.083 -1.208
48 H14 H H14 N N N 0 5.774 1.372 1.471
49 H15 H H15 N N N 0 7.507 -0.301 -1.438
50 H16 H H16 N N N 0 8.606 -1.067 -0.266
51 H17 H H17 N N N 0 6.54 -2.294 -2.399
52 H18 H H18 N N N 0 7.789 -3.207 -1.519
53 H19 H H19 N N N 0 6.077 -3.669 -1.369
54 H20 H H20 N N N 0 6.241 -3.483 1.113
55 H21 H H21 N N N 0 7.954 -3.021 0.967
56 H22 H H22 N N N 0 6.822 -1.974 1.858



2GU : Chemical Bonds

Total Number of Bonds: 60
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C7 C6 C C doub 1.36 N Y
2 C7 C8 C C sing 1.4 N Y
3 C6 C5 C C sing 1.4 N Y
4 O1 C15 O C doub 1.21 N N
5 C12 C11 C C doub 1.38 N Y
6 C12 C13 C C sing 1.38 N Y
7 F1 C13 F C sing 1.35 N N
8 C11 C9 C C sing 1.39 N Y
9 C13 C14 C C doub 1.4 N Y
10 C9 C10 C C doub 1.39 N Y
11 C9 C8 C C sing 1.48 N N
12 C14 C10 C C sing 1.39 N Y
13 C14 C15 C C sing 1.48 N N
14 C8 C1 C C doub 1.38 N Y
15 C15 N4 C N sing 1.35 N N
16 C5 N3 C N doub 1.34 N Y
17 C5 C2 C C sing 1.42 N Y
18 N3 C4 N C sing 1.32 N Y
19 C18 C19 C C doub 1.38 N Y
20 C18 C16 C C sing 1.39 N Y
21 C26 C24 C C sing 1.53 N N
22 C19 C20 C C sing 1.38 N Y
23 N4 C16 N C sing 1.4 N N
24 C1 C2 C C sing 1.4 N Y
25 C16 C17 C C doub 1.39 N Y
26 C2 C3 C C doub 1.41 N Y
27 C4 N2 C N sing 1.38 N N
28 C4 N1 C N doub 1.33 N Y
29 C20 C24 C C sing 1.51 N N
30 C20 C21 C C doub 1.39 N Y
31 C17 C21 C C sing 1.39 N Y
32 C3 N1 C N sing 1.32 N Y
33 C24 C23 C C sing 1.53 N N
34 C24 C25 C C sing 1.53 N N
35 C21 N5 C N sing 1.4 N N
36 C23 C22 C C sing 1.51 N N
37 N5 C22 N C sing 1.34 N N
38 C22 O2 C O doub 1.21 N N
39 C1 H1 C H sing 1.08 N N
40 C3 H2 C H sing 1.08 N N
41 N2 H3 N H sing 0.97 N N
42 N2 H4 N H sing 0.97 N N
43 C6 H5 C H sing 1.08 N N
44 C7 H6 C H sing 1.08 N N
45 C10 H7 C H sing 1.08 N N
46 C11 H8 C H sing 1.08 N N
47 C12 H9 C H sing 1.08 N N
48 N4 H10 N H sing 0.97 N N
49 C17 H11 C H sing 1.08 N N
50 C18 H12 C H sing 1.08 N N
51 C19 H13 C H sing 1.08 N N
52 N5 H14 N H sing 0.97 N N
53 C23 H15 C H sing 1.09 N N
54 C23 H16 C H sing 1.09 N N
55 C25 H17 C H sing 1.09 N N
56 C25 H18 C H sing 1.09 N N
57 C25 H19 C H sing 1.09 N N
58 C26 H20 C H sing 1.09 N N
59 C26 H21 C H sing 1.09 N N
60 C26 H22 C H sing 1.09 N N



2GU : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2GU 4n3r Open in New Window Bound ligand 2 1