Chemical Components in the PDB

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OA3 : Summary

Code

OA3

One-letter code

X

Molecule name

4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one

Systematic names

ProgramVersionName
ACDLabs 10.04 4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one
OpenEye OEToolkits 1.6.1 4-amino-7,7-dimethyl-6,8-dihydroquinazolin-5-one

Formula

C10 H13 N3 O

Formal charge

0

Molecular weight

191.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1c(ncnc1N)CC(C2)(C)C
SMILES CACTVS 3.352 CC1(C)CC(=O)c2c(N)ncnc2C1
SMILES OpenEye OEToolkits 1.6.1 CC1(Cc2c(c(ncn2)N)C(=O)C1)C
Canonical SMILES CACTVS 3.352 CC1(C)CC(=O)c2c(N)ncnc2C1
Canonical SMILES OpenEye OEToolkits 1.6.1 CC1(Cc2c(c(ncn2)N)C(=O)C1)C

IUPAC InChI

InChI=1S/C10H13N3O/c1-10(2)3-6-8(7(14)4-10)9(11)13-5-12-6/h5H,3-4H2,1-2H3,(H2,11,12,13)

IUPAC InChI key

DYPFWRCGECJCBK-UHFFFAOYSA-N
OA3

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



OA3 : 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 O8 O O8 N N N 0 -0.052 -2.48 0.0
2 C3 C C3 N N N 0 0.304 -1.347 -0.25
3 C12 C C12 N Y N 0 -2.313 1.847 0.058
4 C7 C C7 N N N 0 1.725 -1.048 -0.684
5 C11 C C11 N N N 0 2.174 0.22 0.055
6 C38 C C38 N N N 0 3.639 0.512 -0.276
7 C40 C C40 N N N 0 2.024 0.011 1.563
8 C5 C C5 N N N 0 1.308 1.399 -0.385
9 C2 C C2 N Y N 0 -0.152 1.096 -0.204
10 N6 N N6 N Y N 0 -1.024 2.086 -0.098
11 N9 N N9 N Y N 0 -2.807 0.628 0.117
12 C4 C C4 N Y N 0 -2.008 -0.434 0.021
13 C1 C C1 N Y N 0 -0.627 -0.217 -0.15
14 N10 N N10 N N N 0 -2.521 -1.711 0.08
15 H71C H H71C N N N 0 2.377 -1.881 -0.42
16 H72C H H72C N N N 0 1.756 -0.879 -1.761
17 H381 H H381 N N N 0 3.746 0.661 -1.351
18 H382 H H382 N N N 0 3.958 1.413 0.248
19 H383 H H383 N N N 0 4.257 -0.329 0.037
20 H401 H H401 N N N 0 2.642 -0.83 1.877
21 H402 H H402 N N N 0 2.342 0.912 2.088
22 H403 H H403 N N N 0 0.98 -0.197 1.799
23 H51C H H51C N N N 0 1.568 2.274 0.21
24 H52C H H52C N N N 0 1.502 1.612 -1.436
25 H12 H H12 N N N 0 -2.989 2.685 0.142
26 H101 H H101 N N N 0 -3.445 -1.851 0.34
27 H102 H H102 N N N 0 -1.957 -2.47 -0.137



OA3 : Chemical Bonds

Total Number of Bonds: 28
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O8 C3 O C doub 1.21 N N
2 C3 C7 C C sing 1.52 N N
3 C3 C1 C C sing 1.47 N N
4 C7 C11 C C sing 1.53 N N
5 C11 C38 C C sing 1.53 N N
6 C11 C40 C C sing 1.53 N N
7 C11 C5 C C sing 1.53 N N
8 C5 C2 C C sing 1.5 N N
9 C2 N6 C N doub 1.32 N Y
10 C2 C1 C C sing 1.4 N Y
11 N6 C12 N C sing 1.32 N Y
12 C12 N9 C N doub 1.32 N Y
13 N9 C4 N C sing 1.33 N Y
14 C4 C1 C C doub 1.41 N Y
15 C4 N10 C N sing 1.38 N N
16 C7 H71C C H sing 1.09 N N
17 C7 H72C C H sing 1.09 N N
18 C38 H381 C H sing 1.09 N N
19 C38 H382 C H sing 1.09 N N
20 C38 H383 C H sing 1.09 N N
21 C40 H401 C H sing 1.09 N N
22 C40 H402 C H sing 1.09 N N
23 C40 H403 C H sing 1.09 N N
24 C5 H51C C H sing 1.09 N N
25 C5 H52C C H sing 1.09 N N
26 C12 H12 C H sing 1.08 N N
27 N10 H101 N H sing 0.97 N N
28 N10 H102 N H sing 0.97 N N



OA3 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
OA3 2w6o Open in New Window Bound ligand 2 1