Chemical Components in the PDB

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JC8 : Summary

Code

JC8

One-letter code

X

Molecule name

6-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-3-carboxamide

Formula

C17 H17 F N4 O

Formal charge

0

Molecular weight

312.341 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)c1ccc(nc1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4
SMILES OpenEye OEToolkits 2.0.7 c1cc(ncc1C(=O)N)c2cc(cnc2F)C3CC4CCC3N4
Canonical SMILES CACTVS 3.385 NC(=O)c1ccc(nc1)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ncc1C(=O)N)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4

IUPAC InChI

InChI=1S/C17H17FN4O/c18-16-13(14-3-1-9(7-20-14)17(19)23)5-10(8-21-16)12-6-11-2-4-15(12)22-11/h1,3,5,7-8,11-12,15,22H,2,4,6H2,(H2,19,23)/t11-,12+,15+/m0/s1

IUPAC InChI key

OTLVFRDBKUDQLP-YWPYICTPSA-N
JC8

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-19

Last modified at

2020-03-13

Status

Released

Obsoleted

Not Assigned



JC8 : Atoms of Molecule

Total Number of Atoms: 40
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C13 C C1 S N N 0 -5.45 -0.195 0.693
2 C14 C C2 N N N 0 -5.991 -1.561 0.176
3 C11 C C3 R N N 0 -3.149 -0.836 0.194
4 F F F1 N N N 0 0.999 2.898 -0.053
5 C10 C C4 N Y N 0 0.014 1.975 0.006
6 C6 C C5 N Y N 0 0.339 0.617 0.051
7 C3 C C6 N Y N 0 1.754 0.179 0.033
8 N1 N N1 N Y N 0 2.716 1.08 -0.135
9 C2 C C7 N Y N 0 3.986 0.739 -0.158
10 C4 C C8 N Y N 0 2.059 -1.172 0.199
11 C5 C C9 N Y N 0 3.381 -1.571 0.182
12 C1 C C10 N Y N 0 4.37 -0.595 -0.003
13 C C C11 N N N 0 5.798 -0.971 -0.03
14 O O O1 N N N 0 6.122 -2.134 0.109
15 N N N2 N N N 0 6.741 -0.025 -0.209
16 N2 N N3 N Y N 0 -1.246 2.364 0.028
17 C9 C C12 N Y N 0 -2.24 1.498 0.086
18 C8 C C13 N Y N 0 -2.0 0.137 0.127
19 C7 C C14 N Y N 0 -0.694 -0.322 0.113
20 C16 C C15 R N N 0 -4.083 -0.678 -1.062
21 C15 C C16 N N N 0 -5.061 -1.89 -1.018
22 N3 N N4 N N N 0 -4.982 0.436 -0.592
23 C12 C C17 N N N 0 -4.088 -0.513 1.382
24 H1 H H1 N N N 0 -6.15 0.395 1.285
25 H2 H H2 N N N 0 -5.907 -2.325 0.949
26 H3 H H3 N N N 0 -7.024 -1.464 -0.158
27 H4 H H4 N N N 0 -2.78 -1.859 0.271
28 H5 H H5 N N N 0 4.741 1.5 -0.297
29 H6 H H6 N N N 0 1.271 -1.897 0.34
30 H7 H H7 N N N 0 3.647 -2.61 0.308
31 H8 H H8 N N N 0 6.482 0.904 -0.32
32 H9 H H9 N N N 0 7.678 -0.272 -0.226
33 H10 H H10 N N N 0 -3.258 1.859 0.102
34 H11 H H11 N N N 0 -0.479 -1.38 0.148
35 H12 H H12 N N N 0 -3.572 -0.517 -2.012
36 H13 H H13 N N N 0 -4.516 -2.816 -0.837
37 H14 H H14 N N N 0 -5.634 -1.955 -1.944
38 H15 H H15 N N N 0 -5.751 0.561 -1.234
39 H17 H H17 N N N 0 -3.729 0.358 1.929
40 H18 H H18 N N N 0 -4.178 -1.374 2.045



JC8 : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N C N C sing 1.35 N N
2 O C O C doub 1.22 N N
3 C C1 C C sing 1.48 N N
4 C1 C5 C C doub 1.4 N Y
5 C1 C2 C C sing 1.4 N Y
6 C5 C4 C C sing 1.38 N Y
7 C2 N1 C N doub 1.32 N Y
8 N1 C3 N C sing 1.33 N Y
9 C4 C3 C C doub 1.39 N Y
10 C3 C6 C C sing 1.48 N N
11 C12 C11 C C sing 1.55 N N
12 C12 C13 C C sing 1.56 N N
13 C7 C6 C C doub 1.4 N Y
14 C7 C8 C C sing 1.38 N Y
15 C6 C10 C C sing 1.4 N Y
16 C14 C13 C C sing 1.56 N N
17 C14 C15 C C sing 1.55 N N
18 C11 C8 C C sing 1.51 N N
19 C11 C16 C C sing 1.57 N N
20 C13 N3 C N sing 1.51 N N
21 C8 C9 C C doub 1.38 N Y
22 C15 C16 C C sing 1.56 N N
23 C10 F C F sing 1.35 N N
24 C10 N2 C N doub 1.32 N Y
25 C16 N3 C N sing 1.51 N N
26 C9 N2 C N sing 1.32 N Y
27 C13 H1 C H sing 1.09 N N
28 C14 H2 C H sing 1.09 N N
29 C14 H3 C H sing 1.09 N N
30 C11 H4 C H sing 1.09 N N
31 C2 H5 C H sing 1.08 N N
32 C4 H6 C H sing 1.08 N N
33 C5 H7 C H sing 1.08 N N
34 N H8 N H sing 0.97 N N
35 N H9 N H sing 0.97 N N
36 C9 H10 C H sing 1.08 N N
37 C7 H11 C H sing 1.08 N N
38 C16 H12 C H sing 1.09 N N
39 C15 H13 C H sing 1.09 N N
40 C15 H14 C H sing 1.09 N N
41 N3 H15 N H sing 1.01 N N
42 C12 H17 C H sing 1.09 N N
43 C12 H18 C H sing 1.09 N N



JC8 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
JC8 6qqo Open in New Window Bound ligand 10 1