Chemical Components in the PDB

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2WU : Summary

Code

2WU

One-letter code

X

Molecule name

6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.7.6 6-azanyl-2-(methylamino)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one

Formula

C10 H10 N6 O

Formal charge

0

Molecular weight

230.226 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3cc1nc(NC)nc1cc3N=C(N)N2
SMILES CACTVS 3.385 CNc1[nH]c2cc3N=C(N)NC(=O)c3cc2n1
SMILES OpenEye OEToolkits 1.7.6 CNc1[nH]c2cc3c(cc2n1)C(=O)NC(=N3)N
Canonical SMILES CACTVS 3.385 CNc1[nH]c2cc3N=C(N)NC(=O)c3cc2n1
Canonical SMILES OpenEye OEToolkits 1.7.6 CNc1[nH]c2cc3c(cc2n1)C(=O)NC(=N3)N

IUPAC InChI

InChI=1S/C10H10N6O/c1-12-10-14-6-2-4-5(3-7(6)15-10)13-9(11)16-8(4)17/h2-3H,1H3,(H2,12,14,15)(H3,11,13,16,17)

IUPAC InChI key

MRAWGMPHZYODAJ-UHFFFAOYSA-N
2WU

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-21

Last modified at

2014-07-11

Status

Released

Obsoleted

Not Assigned



2WU : Atoms of Molecule

Total Number of Atoms: 27
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 2.633 0.955 0.004
2 N3 N N3 N Y N 0 2.5 -1.233 0.001
3 C4 C C4 N Y N 0 3.33 -0.221 0.0
4 C5 C C5 N N N 0 5.532 0.883 -0.007
5 C6 C C6 N Y N 0 1.219 -0.773 0.0
6 C7 C C7 N Y N 0 -0.017 -1.411 0.001
7 C8 C C8 N Y N 0 -1.181 -0.649 -0.001
8 C10 C C10 N N N 0 -3.433 0.897 -0.003
9 C1 C C1 N Y N 0 -1.111 0.767 -0.004
10 C2 C C2 N Y N 0 0.131 1.397 0.018
11 C3 C C3 N Y N 0 1.286 0.636 0.008
12 N2 N N2 N N N 0 4.705 -0.326 -0.005
13 C9 C C9 N N N 0 -2.51 -1.276 0.0
14 O1 O O1 N N N 0 -2.635 -2.487 0.002
15 N4 N N4 N N N 0 -3.588 -0.46 -0.002
16 N5 N N5 N N N 0 -4.559 1.684 -0.004
17 N6 N N6 N N N 0 -2.264 1.483 -0.005
18 H1 H H1 N N N 0 3.013 1.848 0.007
19 H3 H H3 N N N 0 5.316 1.472 0.885
20 H4 H H4 N N N 0 6.585 0.603 -0.011
21 H5 H H5 N N N 0 5.309 1.474 -0.896
22 H6 H H6 N N N 0 -0.073 -2.489 0.002
23 H7 H H7 N N N 0 0.192 2.475 0.016
24 H8 H H8 N N N 0 5.125 -1.201 -0.008
25 H9 H H9 N N N 0 -4.48 -0.842 -0.001
26 H10 H H10 N N N 0 -5.438 1.273 -0.004
27 H11 H H11 N N N 0 -4.475 2.65 -0.005



2WU : Chemical Bonds

Total Number of Bonds: 29
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C5 N2 C N sing 1.46 N N
2 N2 C4 N C sing 1.38 N N
3 C4 N1 C N sing 1.37 N Y
4 C4 N3 C N doub 1.31 N Y
5 N1 C3 N C sing 1.38 N Y
6 N3 C6 N C sing 1.36 N Y
7 C3 C6 C C doub 1.41 N Y
8 C3 C2 C C sing 1.38 N Y
9 C6 C7 C C sing 1.39 N Y
10 C2 C1 C C doub 1.39 N Y
11 C7 C8 C C doub 1.39 N Y
12 C1 C8 C C sing 1.42 N Y
13 C1 N6 C N sing 1.36 N N
14 C8 C9 C C sing 1.47 N N
15 N6 C10 N C doub 1.31 N N
16 C9 O1 C O doub 1.22 N N
17 C9 N4 C N sing 1.35 N N
18 C10 N4 C N sing 1.37 N N
19 C10 N5 C N sing 1.37 N N
20 N1 H1 N H sing 0.97 N N
21 C5 H3 C H sing 1.09 N N
22 C5 H4 C H sing 1.09 N N
23 C5 H5 C H sing 1.09 N N
24 C7 H6 C H sing 1.08 N N
25 C2 H7 C H sing 1.08 N N
26 N2 H8 N H sing 0.97 N N
27 N4 H9 N H sing 0.97 N N
28 N5 H10 N H sing 0.97 N N
29 N5 H11 N H sing 0.97 N N



2WU : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
2WU 4puk Open in New Window Bound ligand 1 1
2WU 4pul Open in New Window Bound ligand 1 1
2WU 4pum Open in New Window Bound ligand 1 1