Chemical Components in the PDB

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JJ2 : Summary

Code

JJ2

One-letter code

X

Molecule name

1-[(3,4-dichlorophenyl)methyl]-5-[2-(dimethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[(3,4-dichlorophenyl)methyl]-5-[2-(dimethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one

Formula

C18 H19 Cl2 N3 O

Formal charge

0

Molecular weight

364.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)CCN1C=Cc2n(Cc3ccc(Cl)c(Cl)c3)ccc2C1=O
SMILES OpenEye OEToolkits 2.0.7 CN(C)CCN1C=Cc2c(ccn2Cc3ccc(c(c3)Cl)Cl)C1=O
Canonical SMILES CACTVS 3.385 CN(C)CCN1C=Cc2n(Cc3ccc(Cl)c(Cl)c3)ccc2C1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)CCN1C=Cc2c(ccn2Cc3ccc(c(c3)Cl)Cl)C1=O

IUPAC InChI

InChI=1S/C18H19Cl2N3O/c1-21(2)9-10-22-8-6-17-14(18(22)24)5-7-23(17)12-13-3-4-15(19)16(20)11-13/h3-8,11H,9-10,12H2,1-2H3

IUPAC InChI key

PJFCDRDJURVQPH-UHFFFAOYSA-N
JJ2

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-27

Last modified at

2020-03-13

Status

Released

Obsoleted

Not Assigned



JJ2 : Atoms of Molecule

Total Number of Atoms: 43
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O19 O O1 N N N 0 -3.675 1.865 -1.143
2 C15 C C1 N N N 0 -2.82 1.512 -0.349
3 N16 N N1 N N N 0 -3.068 0.506 0.514
4 C20 C C2 N N N 0 -4.374 -0.158 0.487
5 C21 C C3 N N N 0 -4.326 -1.339 -0.486
6 N22 N N2 N N N 0 -5.635 -2.004 -0.512
7 C24 C C4 N N N 0 -5.703 -2.988 -1.601
8 C23 C C5 N N N 0 -5.934 -2.63 0.783
9 C17 C C6 N N N 0 -2.126 0.094 1.411
10 C18 C C7 N N N 0 -0.911 0.673 1.474
11 C11 C C8 N Y N 0 -0.594 1.732 0.596
12 C12 C C9 N Y N 0 -1.56 2.15 -0.329
13 C13 C C10 N Y N 0 -0.949 3.237 -1.091
14 C14 C C11 N Y N 0 0.295 3.399 -0.607
15 N10 N N3 N Y N 0 0.513 2.508 0.41
16 C9 C C12 N N N 0 1.757 2.394 1.175
17 C1 C C13 N Y N 0 2.621 1.317 0.571
18 C6 C C14 N Y N 0 3.531 1.637 -0.42
19 C5 C C15 N Y N 0 4.324 0.65 -0.974
20 C4 C C16 N Y N 0 4.209 -0.658 -0.537
21 CL7 CL CL1 N N N 0 5.206 -1.897 -1.233
22 C3 C C17 N Y N 0 3.298 -0.977 0.455
23 CL8 CL CL2 N N N 0 3.152 -2.617 1.005
24 C2 C C18 N Y N 0 2.508 0.013 1.013
25 H1 H H1 N N N 0 -4.618 -0.52 1.486
26 H2 H H2 N N N 0 -5.135 0.55 0.161
27 H3 H H3 N N N 0 -4.082 -0.977 -1.484
28 H4 H H4 N N N 0 -3.565 -2.047 -0.16
29 H6 H H6 N N N 0 -4.93 -3.743 -1.457
30 H7 H H7 N N N 0 -6.683 -3.466 -1.598
31 H11 H H11 N N N 0 -5.169 -3.372 1.013
32 H8 H H8 N N N 0 -5.547 -2.486 -2.556
33 H9 H H9 N N N 0 -5.946 -1.867 1.561
34 H10 H H10 N N N 0 -6.909 -3.116 0.735
35 H12 H H12 N N N 0 -2.36 -0.716 2.086
36 H13 H H13 N N N 0 -0.183 0.329 2.193
37 H14 H H14 N N N 0 -1.405 3.796 -1.895
38 H15 H H15 N N N 0 1.01 4.127 -0.959
39 H17 H H17 N N N 0 1.525 2.137 2.209
40 H16 H H16 N N N 0 2.289 3.345 1.147
41 H18 H H18 N N N 0 3.622 2.657 -0.761
42 H19 H H19 N N N 0 5.034 0.9 -1.749
43 H20 H H20 N N N 0 1.8 -0.235 1.79



JJ2 : Chemical Bonds

Total Number of Bonds: 45
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O19 C15 O C doub 1.22 N N
2 C13 C14 C C doub 1.34 N Y
3 C13 C12 C C sing 1.46 N Y
4 C23 N22 C N sing 1.47 N N
5 C15 C12 C C sing 1.41 N N
6 C15 N16 C N sing 1.35 N N
7 C14 N10 C N sing 1.37 N Y
8 C12 C11 C C doub 1.4 N Y
9 C20 N16 C N sing 1.47 N N
10 C20 C21 C C sing 1.53 N N
11 N16 C17 N C sing 1.36 N N
12 N22 C21 N C sing 1.47 N N
13 N22 C24 N C sing 1.47 N N
14 N10 C11 N C sing 1.36 N Y
15 N10 C9 N C sing 1.46 N N
16 C11 C18 C C sing 1.41 N N
17 C17 C18 C C doub 1.35 N N
18 C9 C1 C C sing 1.51 N N
19 C2 C1 C C doub 1.38 N Y
20 C2 C3 C C sing 1.38 N Y
21 CL8 C3 CL C sing 1.74 N N
22 C1 C6 C C sing 1.38 N Y
23 C3 C4 C C doub 1.38 N Y
24 C6 C5 C C doub 1.38 N Y
25 C4 C5 C C sing 1.38 N Y
26 C4 CL7 C CL sing 1.74 N N
27 C20 H1 C H sing 1.09 N N
28 C20 H2 C H sing 1.09 N N
29 C21 H3 C H sing 1.09 N N
30 C21 H4 C H sing 1.09 N N
31 C24 H6 C H sing 1.09 N N
32 C24 H7 C H sing 1.09 N N
33 C24 H8 C H sing 1.09 N N
34 C23 H9 C H sing 1.09 N N
35 C23 H10 C H sing 1.09 N N
36 C23 H11 C H sing 1.09 N N
37 C17 H12 C H sing 1.08 N N
38 C18 H13 C H sing 1.08 N N
39 C13 H14 C H sing 1.08 N N
40 C14 H15 C H sing 1.08 N N
41 C9 H16 C H sing 1.09 N N
42 C9 H17 C H sing 1.09 N N
43 C6 H18 C H sing 1.08 N N
44 C5 H19 C H sing 1.08 N N
45 C2 H20 C H sing 1.08 N N



JJ2 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
JJ2 6qu4 Open in New Window Bound ligand 4 1