Chemical Components in the PDB

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DQB : Summary

Code

DQB

One-letter code

X

Molecule name

4-[(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)METHYL]AMINO}BENZOYL)AMINO]BUTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-{[(4-{[(2-amino-4-oxo-3,4-dihydroquinazolin-6-yl)methyl]amino}phenyl)carbonyl]amino}butanoic acid
OpenEye OEToolkits 1.5.0 4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]phenyl]carbonylamino]butanoic acid

Formula

C20 H21 N5 O4

Formal charge

0

Molecular weight

395.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCNC(=O)c1ccc(cc1)NCc3ccc2N=C(NC(=O)c2c3)N
SMILES CACTVS 3.341 NC1=Nc2ccc(CNc3ccc(cc3)C(=O)NCCCC(O)=O)cc2C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)NCCCC(=O)O)NCc2ccc3c(c2)C(=O)NC(=N3)N
Canonical SMILES CACTVS 3.341 NC1=Nc2ccc(CNc3ccc(cc3)C(=O)NCCCC(O)=O)cc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)NCCCC(=O)O)NCc2ccc3c(c2)C(=O)NC(=N3)N

IUPAC InChI

InChI=1S/C20H21N5O4/c21-20-24-16-8-3-12(10-15(16)19(29)25-20)11-23-14-6-4-13(5-7-14)18(28)22-9-1-2-17(26)27/h3-8,10,23H,1-2,9,11H2,(H,22,28)(H,26,27)(H3,21,24,25,29)

IUPAC InChI key

YOIMGYLREAGVGB-UHFFFAOYSA-N
DQB

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-06-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



DQB : Atoms of Molecule

Total Number of Atoms: 50
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C11 C C11 N Y N 0 0.002 1.04 0.151
2 C12 C C12 N Y N 0 -0.499 2.299 -0.167
3 C13 C C13 N Y N 0 -1.856 2.485 -0.308
4 C14 C C14 N Y N 0 -2.729 1.409 -0.132
5 C15 C C15 N Y N 0 -2.222 0.145 0.186
6 C16 C C16 N Y N 0 -0.865 -0.036 0.32
7 C C C N N N 0 -4.184 1.605 -0.283
8 O O O N N N 0 -4.624 2.704 -0.559
9 N N N N N N 0 -5.025 0.566 -0.113
10 CA C CA N N N 0 -6.469 0.761 -0.262
11 CB C CB N N N 0 -7.191 -0.567 -0.02
12 CG C CG N N N 0 -8.699 -0.363 -0.176
13 CD C CD N N N 0 -9.41 -1.67 0.063
14 OE1 O OE1 N N N 0 -8.775 -2.663 0.33
15 OE2 O OE2 N N N 0 -10.748 -1.732 -0.022
16 N10 N N10 N N N 0 1.373 0.855 0.293
17 N1 N N1 N Y N 0 7.517 -0.204 1.007
18 C2 C C2 N Y N 0 8.267 -0.417 -0.045
19 N3 N N3 N Y N 0 7.758 -0.705 -1.278
20 C4 C C4 N Y N 0 6.421 -0.795 -1.465
21 C5 C C5 N Y N 0 4.165 -0.626 -0.393
22 C6 C C6 N Y N 0 3.405 -0.4 0.722
23 C7 C C7 N Y N 0 4.004 -0.107 1.94
24 C8 C C8 N Y N 0 5.363 -0.037 2.057
25 C4A C C4A N Y N 0 5.554 -0.561 -0.302
26 C8A C C8A N Y N 0 6.166 -0.263 0.936
27 OA4 O OA4 N N N 0 5.953 -1.056 -2.558
28 NA2 N NA2 N N N 0 9.63 -0.341 0.097
29 C9 C C9 N N N 0 1.903 -0.469 0.626
30 H12 H H12 N N N 0 0.176 3.131 -0.302
31 H13 H H13 N N N 0 -2.244 3.463 -0.554
32 H15 H H15 N N N 0 -2.895 -0.688 0.323
33 H16 H H16 N N N 0 -0.472 -1.011 0.566
34 HN H HN N N N 0 -4.674 -0.311 0.108
35 HA1 H 1HA N N N 0 -6.813 1.499 0.462
36 HA2 H 2HA N N N 0 -6.686 1.113 -1.271
37 HB1 H 1HB N N N 0 -6.847 -1.305 -0.745
38 HB2 H 2HB N N N 0 -6.974 -0.919 0.988
39 HG1 H 1HG N N N 0 -9.043 0.375 0.549
40 HG2 H 2HG N N N 0 -8.916 -0.011 -1.184
41 HE2 H HE2 N N N 0 -11.204 -2.571 0.132
42 H10 H H10 N N N 0 1.979 1.603 0.171
43 HN3 H HN3 N N N 0 8.359 -0.853 -2.024
44 H5 H H5 N N N 0 3.691 -0.853 -1.337
45 H7 H H7 N N N 0 3.385 0.068 2.808
46 H8 H H8 N N N 0 5.815 0.192 3.012
47 HA21 H 1HA2 N N N 0 10.016 -0.133 0.963
48 HA22 H 2HA2 N N N 0 10.207 -0.498 -0.666
49 H91 H 1H9 N N N 0 1.62 -1.18 -0.15
50 H92 H 2H9 N N N 0 1.493 -0.794 1.583



DQB : Chemical Bonds

Total Number of Bonds: 52
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C11 C12 C C doub 1.39 N Y
2 C11 C16 C C sing 1.39 N Y
3 C11 N10 C N sing 1.39 N N
4 C12 C13 C C sing 1.38 N Y
5 C12 H12 C H sing 1.08 N N
6 C13 C14 C C doub 1.4 N Y
7 C13 H13 C H sing 1.08 N N
8 C14 C15 C C sing 1.4 N Y
9 C14 C C C sing 1.48 N N
10 C15 C16 C C doub 1.38 N Y
11 C15 H15 C H sing 1.08 N N
12 C16 H16 C H sing 1.08 N N
13 C O C O doub 1.22 N N
14 C N C N sing 1.35 N N
15 N CA N C sing 1.46 N N
16 N HN N H sing 0.97 N N
17 CA CB C C sing 1.53 N N
18 CA HA1 C H sing 1.09 N N
19 CA HA2 C H sing 1.09 N N
20 CB CG C C sing 1.53 N N
21 CB HB1 C H sing 1.09 N N
22 CB HB2 C H sing 1.09 N N
23 CG CD C C sing 1.51 N N
24 CG HG1 C H sing 1.09 N N
25 CG HG2 C H sing 1.09 N N
26 CD OE1 C O doub 1.21 N N
27 CD OE2 C O sing 1.34 N N
28 OE2 HE2 O H sing 0.97 N N
29 N10 C9 N C sing 1.46 N N
30 N10 H10 N H sing 0.97 N N
31 N1 C2 N C doub 1.31 N Y
32 N1 C8A N C sing 1.35 N Y
33 C2 N3 C N sing 1.36 N Y
34 C2 NA2 C N sing 1.37 N N
35 N3 C4 N C sing 1.35 N Y
36 N3 HN3 N H sing 0.97 N N
37 C4 C4A C C sing 1.47 N Y
38 C4 OA4 C O doub 1.22 N N
39 C5 C6 C C doub 1.37 N Y
40 C5 C4A C C sing 1.39 N Y
41 C5 H5 C H sing 1.08 N N
42 C6 C7 C C sing 1.39 N Y
43 C6 C9 C C sing 1.51 N N
44 C7 C8 C C doub 1.37 N Y
45 C7 H7 C H sing 1.08 N N
46 C8 C8A C C sing 1.4 N Y
47 C8 H8 C H sing 1.08 N N
48 C4A C8A C C doub 1.41 N Y
49 NA2 HA21 N H sing 0.97 N N
50 NA2 HA22 N H sing 0.97 N N
51 C9 H91 C H sing 1.09 N N
52 C9 H92 C H sing 1.09 N N



DQB : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
DQB 1zly Open in New Window Bound ligand 1 1