Chemical Components in the PDB

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Q28 : Summary

Code

Q28

One-letter code

X

Molecule name

4-[3-(8-METHYL-4-OXO-3,4-DIHYDROQUINAZOLIN-2- YL)PROPANAMIDO]-N-(QUINOLIN-8-YL)BENZAMIDE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 4-[3-(8-methyl-4-oxidanylidene-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-yl-benzamide

Formula

C28 H23 N5 O3

Formal charge

0

Molecular weight

477.514 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cccc2C(=O)NC(=Nc12)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5cccnc45
SMILES OpenEye OEToolkits 1.7.6 Cc1cccc2c1N=C(NC2=O)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5c4nccc5
Canonical SMILES CACTVS 3.385 Cc1cccc2C(=O)NC(=Nc12)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5cccnc45
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cccc2c1N=C(NC2=O)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5c4nccc5

IUPAC InChI

InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)

IUPAC InChI key

VADYPHREEXKWAX-UHFFFAOYSA-N
Q28

wwPDB Information

Atom count

59 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-30

Last modified at

2016-12-09

Status

Released

Obsoleted

Not Assigned



Q28 : Atoms of Molecule

Total Number of Atoms: 59
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CBG C CBG N Y N 0 -7.129 -1.133 1.21
2 CBF C CBF N Y N 0 -8.491 -1.132 1.493
3 NAZ N NAZ N Y N 0 -6.915 1.73 -1.019
4 CBE C CBE N Y N 0 -9.319 -0.196 0.951
5 CBD C CBD N Y N 0 -8.798 0.787 0.093
6 CBC C CBC N Y N 0 -9.627 1.768 -0.482
7 CBB C CBB N Y N 0 -9.052 2.693 -1.308
8 CBA C CBA N Y N 0 -7.683 2.647 -1.557
9 CAY C CAY N Y N 0 -7.413 0.798 -0.204
10 CAX C CAX N Y N 0 -6.58 -0.186 0.373
11 NAW N NAW N N N 0 -5.212 -0.199 0.098
12 CAS C CAS N Y N 0 -2.323 -2.528 0.141
13 CAU C CAU N N N 0 -4.514 -1.347 0.203
14 OAV O OAV N N N 0 -5.092 -2.391 0.438
15 CAR C CAR N Y N 0 -3.048 -1.338 0.032
16 CAT C CAT N Y N 0 -0.956 -2.516 -0.019
17 CAQ C CAQ N Y N 0 -2.383 -0.14 -0.244
18 CAP C CAP N Y N 0 -1.015 -0.135 -0.404
19 CAO C CAO N Y N 0 -0.296 -1.321 -0.289
20 NAN N NAN N N N 0 1.089 -1.312 -0.451
21 CAL C CAL N N N 0 1.811 -0.258 -0.022
22 OAM O OAM N N N 0 1.25 0.719 0.426
23 NAH N NAH N N N 0 5.957 -0.083 -0.113
24 CAK C CAK N N N 0 3.316 -0.294 -0.098
25 CAJ C CAJ N N N 0 3.886 1.016 0.449
26 CAI C CAI N N N 0 5.391 0.98 0.372
27 CAG C CAG N Y N 0 7.306 -0.186 -0.213
28 CAB C CAB N Y N 0 7.916 -1.329 -0.736
29 CAA C CAA N N N 0 7.076 -2.488 -1.206
30 CAC C CAC N Y N 0 9.289 -1.391 -0.819
31 CAD C CAD N Y N 0 10.077 -0.331 -0.39
32 CAE C CAE N Y N 0 9.498 0.807 0.129
33 CAF C CAF N Y N 0 8.11 0.89 0.222
34 CBI C CBI N N N 0 7.437 2.078 0.766
35 OBJ O OBJ N N N 0 8.071 3.04 1.159
36 NBH N NBH N N N 0 6.084 2.063 0.809
37 HBG H HBG N N N 0 -6.492 -1.884 1.655
38 HBF H HBF N N N 0 -8.899 -1.884 2.152
39 HBE H HBE N N N 0 -10.374 -0.209 1.181
40 HBC H HBC N N N 0 -10.687 1.789 -0.278
41 HBB H HBB N N N 0 -9.66 3.46 -1.766
42 HBA H HBA N N N 0 -7.242 3.384 -2.212
43 HAW H HAW N N N 0 -4.763 0.618 -0.169
44 HAS H HAS N N N 0 -2.834 -3.455 0.351
45 HAQ H HAQ N N N 0 -2.941 0.78 -0.333
46 HAT H HAT N N N 0 -0.394 -3.434 0.065
47 HAP H HAP N N N 0 -0.501 0.79 -0.617
48 HAN H HAN N N N 0 1.533 -2.065 -0.873
49 HAK1 H HAK1 N N N 0 3.69 -1.129 0.495
50 HAK2 H HAK2 N N N 0 3.624 -0.419 -1.136
51 HAJ1 H HAJ1 N N N 0 3.512 1.851 -0.144
52 HAA2 H HAA2 N N N 0 7.63 -3.417 -1.072
53 HAJ2 H HAJ2 N N N 0 3.578 1.141 1.487
54 HBH H HBH N N N 0 5.606 2.831 1.159
55 HAA1 H HAA1 N N N 0 6.835 -2.357 -2.261
56 HAA3 H HAA3 N N N 0 6.155 -2.528 -0.625
57 HAC H HAC N N N 0 9.759 -2.275 -1.223
58 HAD H HAD N N N 0 11.152 -0.398 -0.464
59 HAE H HAE N N N 0 10.116 1.628 0.462



Q28 : Chemical Bonds

Total Number of Bonds: 63
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CBG CBF C C sing 1.39 N Y
2 CBG CAX C C doub 1.38 N Y
3 CBF CBE C C doub 1.36 N Y
4 CBE CBD C C sing 1.4 N Y
5 CBD CBC C C doub 1.41 N Y
6 CBD CAY C C sing 1.42 N Y
7 CBC CBB C C sing 1.37 N Y
8 CBB CBA C C doub 1.39 N Y
9 CBA NAZ C N sing 1.31 N Y
10 NAZ CAY N C doub 1.33 N Y
11 CAY CAX C C sing 1.41 N Y
12 CAX NAW C N sing 1.4 N N
13 NAW CAU N C sing 1.35 N N
14 CAU OAV C O doub 1.22 N N
15 CAU CAR C C sing 1.48 N N
16 CAR CAS C C sing 1.4 N Y
17 CAR CAQ C C doub 1.4 N Y
18 CAS CAT C C doub 1.38 N Y
19 CAT CAO C C sing 1.39 N Y
20 CAQ CAP C C sing 1.38 N Y
21 CAP CAO C C doub 1.39 N Y
22 CAO NAN C N sing 1.39 N N
23 NAN CAL N C sing 1.35 N N
24 CAL OAM C O doub 1.21 N N
25 CAL CAK C C sing 1.51 N N
26 CAK CAJ C C sing 1.53 N N
27 CAJ CAI C C sing 1.51 N N
28 CAI NAH C N doub 1.3 N N
29 CAI NBH C N sing 1.36 N N
30 NAH CAG N C sing 1.36 N N
31 CAG CAB C C sing 1.4 N Y
32 CAG CAF C C doub 1.41 N Y
33 CAB CAA C C sing 1.51 N N
34 CAB CAC C C doub 1.38 N Y
35 CAC CAD C C sing 1.39 N Y
36 CAD CAE C C doub 1.38 N Y
37 CAE CAF C C sing 1.39 N Y
38 CAF CBI C C sing 1.47 N N
39 CBI OBJ C O doub 1.22 N N
40 CBI NBH C N sing 1.35 N N
41 CBG HBG C H sing 1.08 N N
42 CBF HBF C H sing 1.08 N N
43 CBE HBE C H sing 1.08 N N
44 CBC HBC C H sing 1.08 N N
45 CBB HBB C H sing 1.08 N N
46 CBA HBA C H sing 1.08 N N
47 NAW HAW N H sing 0.97 N N
48 CAS HAS C H sing 1.08 N N
49 CAQ HAQ C H sing 1.08 N N
50 CAT HAT C H sing 1.08 N N
51 CAP HAP C H sing 1.08 N N
52 NAN HAN N H sing 0.97 N N
53 CAK HAK1 C H sing 1.09 N N
54 CAK HAK2 C H sing 1.09 N N
55 CAJ HAJ1 C H sing 1.09 N N
56 CAJ HAJ2 C H sing 1.09 N N
57 NBH HBH N H sing 0.97 N N
58 CAA HAA1 C H sing 1.09 N N
59 CAA HAA2 C H sing 1.09 N N
60 CAA HAA3 C H sing 1.09 N N
61 CAC HAC C H sing 1.08 N N
62 CAD HAD C H sing 1.08 N N
63 CAE HAE C H sing 1.08 N N



Q28 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
Q28 5fpg Open in New Window Bound ligand 2 1