Chemical Components in the PDB

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J2Y : Summary

Code

J2Y

One-letter code

X

Molecule name

N-{4-[3-(5-methoxypyridin-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[3-(5-methoxypyridin-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide
OpenEye OEToolkits 2.0.6 ~{N}-[4-[3-(5-methoxypyridin-2-yl)-1~{H}-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl]ethanamide

Formula

C20 H17 N5 O2

Formal charge

0

Molecular weight

359.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4nc(c2c1c(cccn1)nc2c3cc(ncc3)NC(=O)C)ccc4OC
SMILES CACTVS 3.385 COc1ccc(nc1)c2c([nH]c3cccnc23)c4ccnc(NC(C)=O)c4
SMILES OpenEye OEToolkits 2.0.6 CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)cccn3)c4ccc(cn4)OC
Canonical SMILES CACTVS 3.385 COc1ccc(nc1)c2c([nH]c3cccnc23)c4ccnc(NC(C)=O)c4
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)cccn3)c4ccc(cn4)OC

IUPAC InChI

InChI=1S/C20H17N5O2/c1-12(26)24-17-10-13(7-9-21-17)19-18(15-6-5-14(27-2)11-23-15)20-16(25-19)4-3-8-22-20/h3-11,25H,1-2H3,(H,21,24,26)

IUPAC InChI key

VRPRBQAJAQCSCW-UHFFFAOYSA-N
J2Y

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-06

Last modified at

2018-10-26

Status

Released

Obsoleted

Not Assigned



J2Y : Atoms of Molecule

Total Number of Atoms: 44
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C18 C C1 N Y N 0 -0.678 2.925 0.012
2 C16 C C2 N Y N 0 -1.726 0.867 0.05
3 C15 C C3 N Y N 0 1.977 -1.344 0.168
4 C19 C C4 N Y N 0 -1.877 3.581 0.249
5 C20 C C5 N Y N 0 -3.046 2.836 0.391
6 C21 C C6 N Y N 0 -2.967 1.46 0.29
7 C23 C C7 N N N 0 5.543 -0.732 0.502
8 C11 C C8 N Y N 0 1.084 0.333 -1.305
9 C12 C C9 N Y N 0 2.363 0.826 -1.451
10 C27 C C10 N N N 0 -0.672 5.63 0.186
11 C1 C C11 N Y N 0 -2.728 -1.571 0.056
12 C2 C C12 N Y N 0 -2.152 -2.842 -0.12
13 C3 C C13 N Y N 0 -2.973 -3.967 -0.055
14 C4 C C14 N Y N 0 -4.323 -3.781 0.181
15 C5 C C15 N Y N 0 -4.821 -2.498 0.344
16 N6 N N1 N Y N 0 -4.033 -1.447 0.28
17 C7 C C16 N Y N 0 -1.627 -0.604 -0.06
18 C10 C C18 N Y N 0 0.872 -0.779 -0.478
19 C8 C C17 N Y N 0 -0.482 -1.339 -0.294
20 N9 N N2 N Y N 0 -0.802 -2.673 -0.333
21 N13 N N3 N Y N 0 3.381 0.274 -0.817
22 C14 C C19 N Y N 0 3.229 -0.781 -0.031
23 N17 N N4 N Y N 0 -0.634 1.612 -0.079
24 N22 N N5 N N N 0 4.341 -1.332 0.606
25 O24 O O1 N N N 0 5.678 0.234 -0.219
26 C25 C C20 N N N 0 6.719 -1.261 1.281
27 O26 O O2 N N N 0 -1.912 4.937 0.342
28 H35 H H1 N N N 0 0.23 3.499 -0.103
29 H34 H H2 N N N 0 1.856 -2.201 0.813
30 H36 H H3 N N N 0 -3.992 3.323 0.576
31 H37 H H4 N N N 0 -3.853 0.852 0.394
32 H32 H H5 N N N 0 0.257 0.797 -1.821
33 H33 H H6 N N N 0 2.534 1.682 -2.087
34 H42 H H7 N N N 0 -0.257 5.414 -0.799
35 H43 H H8 N N N 0 -0.84 6.702 0.283
36 H44 H H9 N N N 0 0.028 5.301 0.955
37 H28 H H10 N N N 0 -2.564 -4.958 -0.186
38 H29 H H11 N N N 0 -4.985 -4.632 0.236
39 H30 H H12 N N N 0 -5.876 -2.358 0.528
40 H31 H H13 N N N 0 -0.169 -3.392 -0.483
41 H38 H H14 N N N 0 4.249 -2.147 1.123
42 H40 H H15 N N N 0 7.598 -0.652 1.07
43 H39 H H16 N N N 0 6.497 -1.221 2.347
44 H41 H H17 N N N 0 6.914 -2.293 0.989



J2Y : Chemical Bonds

Total Number of Bonds: 47
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N13 C12 N C doub 1.32 N Y
2 N13 C14 N C sing 1.32 N Y
3 C25 C23 C C sing 1.51 N N
4 N22 C14 N C sing 1.39 N N
5 N22 C23 N C sing 1.35 N N
6 C12 C11 C C sing 1.38 N Y
7 C14 C15 C C doub 1.39 N Y
8 C23 O24 C O doub 1.21 N N
9 C11 C10 C C doub 1.4 N Y
10 C15 C10 C C sing 1.4 N Y
11 C20 C21 C C doub 1.38 N Y
12 C20 C19 C C sing 1.39 N Y
13 O26 C27 O C sing 1.43 N N
14 O26 C19 O C sing 1.36 N N
15 C10 C8 C C sing 1.48 N N
16 C21 C16 C C sing 1.4 N Y
17 C19 C18 C C doub 1.39 N Y
18 C16 C7 C C sing 1.48 N N
19 C16 N17 C N doub 1.33 N Y
20 C8 C7 C C doub 1.38 N Y
21 C8 N9 C N sing 1.37 N Y
22 C18 N17 C N sing 1.32 N Y
23 C7 C1 C C sing 1.47 N Y
24 N9 C2 N C sing 1.38 N Y
25 C1 C2 C C doub 1.41 N Y
26 C1 N6 C N sing 1.33 N Y
27 C2 C3 C C sing 1.39 N Y
28 N6 C5 N C doub 1.32 N Y
29 C3 C4 C C doub 1.38 N Y
30 C5 C4 C C sing 1.39 N Y
31 C18 H35 C H sing 1.08 N N
32 C15 H34 C H sing 1.08 N N
33 C20 H36 C H sing 1.08 N N
34 C21 H37 C H sing 1.08 N N
35 C11 H32 C H sing 1.08 N N
36 C12 H33 C H sing 1.08 N N
37 C27 H42 C H sing 1.09 N N
38 C27 H43 C H sing 1.09 N N
39 C27 H44 C H sing 1.09 N N
40 C3 H28 C H sing 1.08 N N
41 C4 H29 C H sing 1.08 N N
42 C5 H30 C H sing 1.08 N N
43 N9 H31 N H sing 0.97 N N
44 N22 H38 N H sing 0.97 N N
45 C25 H40 C H sing 1.09 N N
46 C25 H39 C H sing 1.09 N N
47 C25 H41 C H sing 1.09 N N



J2Y : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
J2Y 5qim Open in New Window Bound ligand 1 1