Chemical Components in the PDB

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FHX : Summary

Code

FHX

One-letter code

X

Molecule name

3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxidanylidene-propanenitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[(3~{S},4~{R})-3-methyl-7-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxidanylidene-propanenitrile

Formula

C16 H18 N6 O

Formal charge

0

Molecular weight

310.354 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1CN(C(=O)CC#N)[C]12CCN(C2)c3ncnc4[nH]ccc34
SMILES OpenEye OEToolkits 2.0.7 CC1CN(C12CCN(C2)c3c4cc[nH]c4ncn3)C(=O)CC#N
Canonical SMILES CACTVS 3.385 C[C@H]1CN(C(=O)CC#N)[C@]12CCN(C2)c3ncnc4[nH]ccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1CN([C@]12CCN(C2)c3c4cc[nH]c4ncn3)C(=O)CC#N

IUPAC InChI

InChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1

IUPAC InChI key

LOWWYYZBZNSPDT-ZBEGNZNMSA-N
FHX

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-14

Last modified at

2020-06-19

Status

Released

Obsoleted

Not Assigned



FHX : Atoms of Molecule

Total Number of Atoms: 41
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 R N N 0 1.442 1.231 -0.6
2 C3 C C2 N N N 0 3.469 1.704 -0.814
3 C4 C C3 S N N 0 2.228 2.529 -0.421
4 N2 N N1 N N N 0 2.702 0.519 -0.376
5 C7 C C4 N Y N 0 -1.893 0.193 0.306
6 C8 C C5 N Y N 0 -2.979 -0.531 -0.21
7 C9 C C6 N Y N 0 -4.23 -0.415 0.424
8 C11 C C7 N Y N 0 -4.462 -1.823 -1.307
9 C12 C C8 N Y N 0 -3.172 -1.453 -1.327
10 C13 C C9 N Y N 0 -3.288 1.039 1.938
11 C15 C C10 N N N 0 0.338 0.974 0.433
12 C16 C C11 N N N 0 0.796 1.028 -1.975
13 C17 C C12 N N N 0 -0.675 0.666 -1.666
14 C18 C C13 N N N 0 3.029 -0.715 0.057
15 C20 C C14 N N N 0 4.477 -1.116 0.166
16 C21 C C15 N N N 0 4.568 -2.5 0.658
17 C23 C C16 N N N 0 2.258 3.039 1.021
18 N10 N N2 N Y N 0 -5.106 -1.209 -0.264
19 N14 N N3 N Y N 0 -4.333 0.379 1.489
20 N22 N N4 N N N 0 4.638 -3.569 1.037
21 N5 N N5 N N N 0 -0.645 0.117 -0.285
22 N6 N N6 N Y N 0 -2.096 0.959 1.374
23 O19 O O1 N N N 0 2.157 -1.503 0.357
24 H1 H H1 N N N 0 3.684 1.716 -1.883
25 H2 H H2 N N N 0 4.347 1.911 -0.202
26 H3 H H3 N N N 0 1.969 3.304 -1.143
27 H4 H H4 N N N 0 -4.924 -2.503 -2.008
28 H5 H H5 N N N 0 -2.421 -1.774 -2.034
29 H6 H H6 N N N 0 -3.41 1.673 2.804
30 H7 H H7 N N N 0 0.74 0.449 1.298
31 H8 H H8 N N N 0 -0.125 1.913 0.737
32 H9 H H9 N N N 0 0.847 1.947 -2.559
33 H10 H H10 N N N 0 1.284 0.211 -2.508
34 H11 H H11 N N N 0 -1.302 1.556 -1.708
35 H12 H H12 N N N 0 -1.037 -0.087 -2.366
36 H13 H H13 N N N 0 4.949 -1.047 -0.814
37 H14 H H14 N N N 0 4.987 -0.449 0.862
38 H15 H H15 N N N 0 2.721 2.289 1.662
39 H16 H H16 N N N 0 2.834 3.963 1.068
40 H17 H H17 N N N 0 1.239 3.228 1.361
41 H18 H H18 N N N 0 -6.044 -1.321 -0.046



FHX : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N22 C21 N C trip 1.14 N N
2 C21 C20 C C sing 1.47 N N
3 O19 C18 O C doub 1.21 N N
4 C20 C18 C C sing 1.51 N N
5 C18 N2 C N sing 1.35 N N
6 N2 C1 N C sing 1.46 N N
7 N2 C3 N C sing 1.48 N N
8 C16 C1 C C sing 1.53 N N
9 C16 C17 C C sing 1.55 N N
10 C1 C15 C C sing 1.53 N N
11 C1 C4 C C sing 1.53 N N
12 C3 C4 C C sing 1.54 N N
13 C17 N5 C N sing 1.49 N N
14 C15 N5 C N sing 1.49 N N
15 N5 C7 N C sing 1.38 N N
16 C4 C23 C C sing 1.53 N N
17 C7 N6 C N doub 1.33 N Y
18 C7 C8 C C sing 1.4 N Y
19 N6 C13 N C sing 1.32 N Y
20 C8 C12 C C sing 1.46 N Y
21 C8 C9 C C doub 1.41 N Y
22 C12 C11 C C doub 1.34 N Y
23 C13 N14 C N doub 1.32 N Y
24 C9 N14 C N sing 1.33 N Y
25 C9 N10 C N sing 1.37 N Y
26 C11 N10 C N sing 1.37 N Y
27 C3 H1 C H sing 1.09 N N
28 C3 H2 C H sing 1.09 N N
29 C4 H3 C H sing 1.09 N N
30 C11 H4 C H sing 1.08 N N
31 C12 H5 C H sing 1.08 N N
32 C13 H6 C H sing 1.08 N N
33 C15 H7 C H sing 1.09 N N
34 C15 H8 C H sing 1.09 N N
35 C16 H9 C H sing 1.09 N N
36 C16 H10 C H sing 1.09 N N
37 C17 H11 C H sing 1.09 N N
38 C17 H12 C H sing 1.09 N N
39 C20 H13 C H sing 1.09 N N
40 C20 H14 C H sing 1.09 N N
41 C23 H15 C H sing 1.09 N N
42 C23 H16 C H sing 1.09 N N
43 C23 H17 C H sing 1.09 N N
44 N10 H18 N H sing 0.97 N N



FHX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
FHX 7c3n Open in New Window Bound ligand 1 1