Chemical Components in the PDB

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94I : Summary

Code

94I

One-letter code

X

Molecule name

3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-pyrimidin-5-yl-pyrazine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-pyrimidin-5-yl-pyrazine-2-carboxamide

Formula

C16 H21 N9 O

Formal charge

0

Molecular weight

355.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=N)NC(=O)c1nc(c2cncnc2)c(nc1N)N3CCCCCC3
SMILES OpenEye OEToolkits 2.0.6 c1c(cncn1)c2c(nc(c(n2)C(=O)NC(=N)N)N)N3CCCCCC3
Canonical SMILES CACTVS 3.385 NC(=N)NC(=O)c1nc(c2cncnc2)c(nc1N)N3CCCCCC3
Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C(\N)/NC(=O)c1c(nc(c(n1)c2cncnc2)N3CCCCCC3)N

IUPAC InChI

InChI=1S/C16H21N9O/c17-13-12(15(26)24-16(18)19)22-11(10-7-20-9-21-8-10)14(23-13)25-5-3-1-2-4-6-25/h7-9H,1-6H2,(H2,17,23)(H4,18,19,24,26)

IUPAC InChI key

BIKUTIAECDVFLJ-UHFFFAOYSA-N
94I

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-16

Last modified at

2018-12-14

Status

Released

Obsoleted

Not Assigned



94I : Atoms of Molecule

Total Number of Atoms: 47
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C5 C C1 N Y N 0 -0.148 -0.351 0.082
2 C3 C C2 N Y N 0 -0.527 -2.765 -0.474
3 C2 C C3 N Y N 0 -2.42 -3.83 0.275
4 C7 C C4 N Y N 0 1.265 1.942 -0.044
5 C14 C C5 N N N 0 -2.726 0.211 -1.138
6 C13 C C6 N N N 0 -4.085 -0.256 -0.887
7 C12 C C7 N N N 0 -5.059 0.923 -0.664
8 C9 C C8 N N N 0 -2.607 2.35 -0.09
9 C10 C C9 N N N 0 -3.841 2.612 0.794
10 C16 C C10 N N N 0 5.36 -0.666 0.007
11 N4 N N1 N Y N 0 -0.06 2.013 -0.056
12 N6 N N2 N N N 0 3.982 -0.591 -0.006
13 N8 N N3 N N N 0 5.982 -1.891 -0.041
14 O1 O O1 N N N 0 4.036 1.628 0.093
15 C15 C C11 N N N 0 3.372 0.61 0.041
16 N7 N N4 N N N 0 6.071 0.424 0.063
17 C6 C C12 N Y N 0 1.901 0.69 0.027
18 N3 N N5 N Y N 0 1.173 -0.423 0.088
19 N9 N N6 N N N 0 2.02 3.098 -0.108
20 C8 C C13 N Y N 0 -0.785 0.905 0.005
21 C4 C C14 N Y N 0 -0.958 -1.59 0.149
22 N2 N N7 N Y N 0 -1.281 -3.847 -0.389
23 N1 N N8 N Y N 0 -2.865 -2.743 0.873
24 C1 C C15 N Y N 0 -2.174 -1.616 0.838
25 N5 N N9 N N N 0 -2.164 0.979 -0.007
26 C11 C C16 N N N 0 -4.863 1.458 0.729
27 H1 H H1 N N N 0 0.404 -2.786 -1.02
28 H2 H H2 N N N 0 -3.01 -4.733 0.325
29 H3 H H3 N N N 0 -2.088 -0.652 -1.327
30 H4 H H4 N N N 0 -2.73 0.845 -2.024
31 H5 H H5 N N N 0 -4.424 -0.84 -1.743
32 H6 H H6 N N N 0 -4.852 1.709 -1.39
33 H7 H H7 N N N 0 -2.858 2.579 -1.126
34 H8 H H8 N N N 0 -1.797 3.004 0.232
35 H12 H H12 N N N 0 5.453 -2.702 -0.083
36 H9 H H9 N N N 0 -3.516 2.737 1.827
37 H10 H H10 N N N 0 -4.324 3.531 0.463
38 H11 H H11 N N N 0 3.453 -1.403 -0.048
39 H13 H H13 N N N 0 6.951 -1.943 -0.032
40 H14 H H14 N N N 0 7.04 0.371 0.072
41 H15 H H15 N N N 0 1.585 3.954 -0.239
42 H16 H H16 N N N 0 2.985 3.052 -0.021
43 H17 H H17 N N N 0 -2.544 -0.73 1.333
44 H18 H H18 N N N 0 -5.821 1.816 1.105
45 H19 H H19 N N N 0 -4.518 0.647 1.37
46 H20 H H20 N N N 0 -4.086 -0.89 -0.001
47 H21 H H21 N N N 0 -6.085 0.576 -0.783



94I : Chemical Bonds

Total Number of Bonds: 49
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N9 C7 N C sing 1.38 N N
2 O1 C15 O C doub 1.22 N N
3 N7 C16 N C doub 1.3 N N
4 C7 N4 C N doub 1.33 N Y
5 C7 C6 C C sing 1.41 N Y
6 C15 C6 C C sing 1.47 N N
7 C15 N6 C N sing 1.35 N N
8 N4 C8 N C sing 1.33 N Y
9 C6 N3 C N doub 1.33 N Y
10 C16 N6 C N sing 1.38 N N
11 C16 N8 C N sing 1.37 N N
12 C10 C9 C C sing 1.54 N N
13 C10 C11 C C sing 1.54 N N
14 C9 N5 C N sing 1.44 N N
15 C8 N5 C N sing 1.38 N N
16 C8 C5 C C doub 1.41 N Y
17 C11 C12 C C sing 1.51 N N
18 N3 C5 N C sing 1.32 N Y
19 N5 C14 N C sing 1.48 N N
20 C5 C4 C C sing 1.48 N N
21 C14 C13 C C sing 1.46 N N
22 C12 C13 C C sing 1.55 N N
23 C4 C3 C C doub 1.4 N Y
24 C4 C1 C C sing 1.4 N Y
25 C3 N2 C N sing 1.32 N Y
26 C1 N1 C N doub 1.32 N Y
27 N2 C2 N C doub 1.32 N Y
28 N1 C2 N C sing 1.32 N Y
29 C3 H1 C H sing 1.08 N N
30 C2 H2 C H sing 1.08 N N
31 C14 H3 C H sing 1.09 N N
32 C14 H4 C H sing 1.09 N N
33 C13 H5 C H sing 1.09 N N
34 C12 H6 C H sing 1.09 N N
35 C9 H7 C H sing 1.09 N N
36 C9 H8 C H sing 1.09 N N
37 C10 H9 C H sing 1.09 N N
38 C10 H10 C H sing 1.09 N N
39 N6 H11 N H sing 0.97 N N
40 N8 H12 N H sing 0.97 N N
41 N8 H13 N H sing 0.97 N N
42 N7 H14 N H sing 0.97 N N
43 N9 H15 N H sing 0.97 N N
44 N9 H16 N H sing 0.97 N N
45 C1 H17 C H sing 1.08 N N
46 C11 H18 C H sing 1.09 N N
47 C11 H19 C H sing 1.09 N N
48 C13 H20 C H sing 1.09 N N
49 C12 H21 C H sing 1.09 N N



94I : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
94I 5zag Open in New Window Bound ligand 1 1