Chemical Components in the PDB

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FZJ : Summary

Code

FZJ

One-letter code

X

Molecule name

3,3-dimethyl-6-[(pyrimidin-4-yl)amino]-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 3,3-dimethyl-6-[(pyrimidin-4-yl)amino]-2,3-dihydroimidazo[1,5-a]pyridine-1,5-dione
OpenEye OEToolkits 2.0.6 3,3-dimethyl-6-(pyrimidin-4-ylamino)-2~{H}-imidazo[1,5-a]pyridine-1,5-dione

Formula

C13 H13 N5 O2

Formal charge

0

Molecular weight

271.275 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1nccc(n1)NC2=CC=C3C(=O)NC(N3C2=O)(C)C
SMILES CACTVS 3.385 CC1(C)NC(=O)C2=CC=C(Nc3ccncn3)C(=O)N12
SMILES OpenEye OEToolkits 2.0.6 CC1(NC(=O)C2=CC=C(C(=O)N21)Nc3ccncn3)C
Canonical SMILES CACTVS 3.385 CC1(C)NC(=O)C2=CC=C(Nc3ccncn3)C(=O)N12
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1(NC(=O)C2=CC=C(C(=O)N21)Nc3ccncn3)C

IUPAC InChI

InChI=1S/C13H13N5O2/c1-13(2)17-11(19)9-4-3-8(12(20)18(9)13)16-10-5-6-14-7-15-10/h3-7H,1-2H3,(H,17,19)(H,14,15,16)

IUPAC InChI key

YUDKTFUCCPOVGR-UHFFFAOYSA-N
FZJ

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-30

Last modified at

2018-05-04

Status

Released

Obsoleted

Not Assigned



FZJ : Atoms of Molecule

Total Number of Atoms: 33
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 4.98 0.198 0.094
2 C2 C C2 N Y N 0 2.804 -0.53 0.265
3 C3 C C3 N Y N 0 2.474 0.237 -0.854
4 C10 C C7 N N N 0 -2.436 1.297 0.194
5 C4 C C4 N Y N 0 3.473 0.972 -1.463
6 C5 C C5 N N N 0 0.504 -1.181 0.53
7 C6 C C6 N N N 0 -0.198 0.105 0.602
8 O1 O O1 N N N 0 -4.404 -1.301 -0.962
9 O2 O O2 N N N 0 0.385 1.102 0.993
10 N1 N N1 N Y N 0 4.06 -0.522 0.703
11 N2 N N2 N Y N 0 4.7 0.932 -0.964
12 N3 N N3 N N N 0 1.837 -1.285 0.911
13 C9 C C8 N N N 0 -0.189 -2.286 0.082
14 C8 C C9 N N N 0 -1.53 -2.15 -0.289
15 C7 C C10 N N N 0 -2.16 -0.94 -0.213
16 C11 C C11 N N N 0 -3.545 -0.551 -0.541
17 N5 N N4 N N N 0 -3.708 0.763 -0.303
18 N4 N N5 N N N 0 -1.491 0.175 0.231
19 C13 C C12 N N N 0 -1.92 2.384 -0.752
20 C12 C C13 N N N 0 -2.622 1.871 1.6
21 H1 H H1 N N N 0 5.99 0.189 0.475
22 H2 H H2 N N N 0 1.464 0.252 -1.237
23 H3 H H3 N N N 0 3.255 1.577 -2.331
24 H4 H H4 N N N 0 2.091 -1.885 1.63
25 H5 H H5 N N N 0 0.3 -3.246 0.017
26 H6 H H6 N N N 0 -2.075 -3.013 -0.64
27 H7 H H7 N N N 0 -4.525 1.269 -0.436
28 H8 H H8 N N N 0 -1.813 1.972 -1.755
29 H9 H H9 N N N 0 -2.628 3.213 -0.773
30 H10 H H10 N N N 0 -0.952 2.742 -0.4
31 H11 H H11 N N N 0 -1.663 2.223 1.979
32 H12 H H12 N N N 0 -3.325 2.703 1.562
33 H13 H H13 N N N 0 -3.012 1.096 2.26



FZJ : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 C6 O C doub 1.22 N N
2 C12 C10 C C sing 1.53 N N
3 N1 C1 N C doub 1.32 N Y
4 N1 C2 N C sing 1.33 N Y
5 C1 N2 C N sing 1.32 N Y
6 N3 C2 N C sing 1.39 N N
7 N3 C5 N C sing 1.39 N N
8 C13 C10 C C sing 1.53 N N
9 C6 C5 C C sing 1.47 N N
10 C6 N4 C N sing 1.35 N N
11 C10 N4 C N sing 1.47 N N
12 C10 N5 C N sing 1.47 N N
13 C2 C3 C C doub 1.4 N Y
14 C5 C9 C C doub 1.38 N N
15 N4 C7 N C sing 1.37 N N
16 N2 C4 N C doub 1.33 N Y
17 N5 C11 N C sing 1.35 N N
18 C3 C4 C C sing 1.38 N Y
19 C9 C8 C C sing 1.4 N N
20 C7 C11 C C sing 1.48 N N
21 C7 C8 C C doub 1.37 N N
22 C11 O1 C O doub 1.22 N N
23 C1 H1 C H sing 1.08 N N
24 C3 H2 C H sing 1.08 N N
25 C4 H3 C H sing 1.08 N N
26 N3 H4 N H sing 0.97 N N
27 C9 H5 C H sing 1.08 N N
28 C8 H6 C H sing 1.08 N N
29 N5 H7 N H sing 0.97 N N
30 C13 H8 C H sing 1.09 N N
31 C13 H9 C H sing 1.09 N N
32 C13 H10 C H sing 1.09 N N
33 C12 H11 C H sing 1.09 N N
34 C12 H12 C H sing 1.09 N N
35 C12 H13 C H sing 1.09 N N



FZJ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
FZJ 6cki Open in New Window Bound ligand 1 1