Chemical Components in the PDB

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WSD : Summary

Code

WSD

One-letter code

X

Molecule name

6-acetyl-2-amino-7,7-dimethyl-7,8-dihydropteridin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-acetyl-2-amino-7,7-dimethyl-7,8-dihydropteridin-4(3H)-one
OpenEye OEToolkits 1.7.6 2-azanyl-6-ethanoyl-7,7-dimethyl-3,8-dihydropteridin-4-one

Formula

C10 H13 N5 O2

Formal charge

0

Molecular weight

235.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2NC(=NC1=C2N=C(C(=O)C)C(N1)(C)C)N
SMILES CACTVS 3.385 CC(=O)C1=NC2=C(NC1(C)C)N=C(N)NC2=O
SMILES OpenEye OEToolkits 1.7.6 CC(=O)C1=NC2=C(NC1(C)C)N=C(NC2=O)N
Canonical SMILES CACTVS 3.385 CC(=O)C1=NC2=C(NC1(C)C)N=C(N)NC2=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)C1=NC2=C(NC1(C)C)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C10H13N5O2/c1-4(16)6-10(2,3)15-7-5(12-6)8(17)14-9(11)13-7/h1-3H3,(H4,11,13,14,15,17)

IUPAC InChI key

WLVJPLIOOQQZAE-UHFFFAOYSA-N
WSD

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-20

Last modified at

2014-05-23

Status

Released

Obsoleted

Not Assigned



WSD : Atoms of Molecule

Total Number of Atoms: 30
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O4A O O4A N N N 0 -1.623 -2.638 0.273
2 C04 C C04 N N N 0 -1.779 -1.44 0.117
3 C4A C C4A N N N 0 -0.665 -0.577 -0.068
4 N05 N N05 N N N 0 0.585 -1.042 -0.07
5 N03 N N03 N N N 0 -3.016 -0.896 0.11
6 C02 C C02 N N N 0 -3.182 0.441 -0.075
7 N02 N N02 N N N 0 -4.447 0.957 -0.069
8 N01 N N01 N N N 0 -2.16 1.257 -0.259
9 C8A C C8A N N N 0 -0.914 0.801 -0.272
10 N08 N N08 N N N 0 0.159 1.635 -0.49
11 C07 C C07 N N N 0 1.447 1.249 0.109
12 C12 C C12 N N N 0 2.586 1.96 -0.624
13 C11 C C11 N N N 0 1.464 1.645 1.587
14 C06 C C06 N N N 0 1.618 -0.243 -0.017
15 C09 C C09 N N N 0 2.916 -0.787 -0.08
16 O09 O O09 N N N 0 3.884 -0.07 0.079
17 C10 C C10 N N N 0 3.105 -2.259 -0.344
18 H021 H H021 N N N 0 -5.208 0.372 0.065
19 H022 H H022 N N N 0 -4.583 1.909 -0.199
20 H08 H H08 N N N 0 0.07 2.444 -1.017
21 H121 H H121 N N N 0 2.362 3.023 -0.701
22 H122 H H122 N N N 0 3.516 1.824 -0.071
23 H123 H H123 N N N 0 2.694 1.538 -1.623
24 H111 H H111 N N N 0 0.654 1.135 2.109
25 H112 H H112 N N N 0 2.418 1.359 2.029
26 H113 H H113 N N N 0 1.331 2.724 1.676
27 H101 H H101 N N N 0 2.131 -2.735 -0.459
28 H102 H H102 N N N 0 3.685 -2.393 -1.258
29 H103 H H103 N N N 0 3.635 -2.714 0.493
30 H03 H H03 N N N 0 -3.792 -1.464 0.237



WSD : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O4A C04 O C doub 1.22 N N
2 C04 C4A C C sing 1.42 N N
3 C04 N03 C N sing 1.35 N N
4 C4A N05 C N sing 1.33 N N
5 C4A C8A C C doub 1.42 N N
6 N05 C06 N C doub 1.31 N N
7 N03 C02 N C sing 1.36 N N
8 C02 N02 C N sing 1.37 N N
9 C02 N01 C N doub 1.32 N N
10 N01 C8A N C sing 1.33 N N
11 C8A N08 C N sing 1.38 N N
12 N08 C07 N C sing 1.47 N N
13 C07 C12 C C sing 1.53 N N
14 C07 C11 C C sing 1.53 N N
15 C07 C06 C C sing 1.51 N N
16 C06 C09 C C sing 1.41 N N
17 C09 O09 C O doub 1.22 N N
18 C09 C10 C C sing 1.51 N N
19 N02 H021 N H sing 0.97 N N
20 N02 H022 N H sing 0.97 N N
21 N08 H08 N H sing 0.97 N N
22 C12 H121 C H sing 1.09 N N
23 C12 H122 C H sing 1.09 N N
24 C12 H123 C H sing 1.09 N N
25 C11 H111 C H sing 1.09 N N
26 C11 H112 C H sing 1.09 N N
27 C11 H113 C H sing 1.09 N N
28 C10 H101 C H sing 1.09 N N
29 C10 H102 C H sing 1.09 N N
30 C10 H103 C H sing 1.09 N N
31 N03 H03 N H sing 0.97 N N



WSD : Used in PDB Entries

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