Chemical Components in the PDB

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IQ6 : Summary

Code

IQ6

One-letter code

X

Molecule name

6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
OpenEye OEToolkits 1.7.6 6-chloranyl-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine

Formula

C18 H19 Cl N4

Formal charge

0

Molecular weight

326.823 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc4nc(NC1CCCCC1)cc(c3c2cccnc2nc3)c4
SMILES CACTVS 3.370 Clc1cc(cc(NC2CCCCC2)n1)c3c[nH]c4ncccc34
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(c[nH]c2nc1)c3cc(nc(c3)Cl)NC4CCCCC4
Canonical SMILES CACTVS 3.370 Clc1cc(cc(NC2CCCCC2)n1)c3c[nH]c4ncccc34
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(c[nH]c2nc1)c3cc(nc(c3)Cl)NC4CCCCC4

IUPAC InChI

InChI=1S/C18H19ClN4/c19-16-9-12(15-11-21-18-14(15)7-4-8-20-18)10-17(23-16)22-13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6H2,(H,20,21)(H,22,23)

IUPAC InChI key

JKTMEYXRCJFWAI-UHFFFAOYSA-N
IQ6

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-24

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned



IQ6 : Atoms of Molecule

Total Number of Atoms: 42
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 4.895 -0.567 -1.493
2 C10 C C10 N Y N 0 3.51 -2.029 0.363
3 C11 C C11 N Y N 0 -1.525 1.238 -0.089
4 C12 C C12 N Y N 0 0.182 2.77 0.22
5 C13 C C13 N N N 0 -5.466 -2.368 0.038
6 C14 C C14 N N N 0 -4.203 -2.328 0.901
7 C15 C C15 N N N 0 -5.141 -1.862 -1.368
8 C16 C C16 N N N 0 -3.688 -0.889 0.983
9 C17 C C17 N N N 0 -4.626 -0.424 -1.286
10 C18 C C18 N N N 0 -3.362 -0.383 -0.423
11 C2 C C2 N Y N 0 3.663 -0.093 -1.081
12 C3 C C3 N Y N 0 -0.656 0.171 0.089
13 C4 C C4 N Y N 0 1.108 1.767 0.414
14 C5 C C5 N Y N 0 5.381 -1.75 -0.96
15 C6 C C6 N Y N 0 1.516 -1.741 1.363
16 C7 C C7 N Y N 0 2.956 -0.837 -0.136
17 C8 C C8 N Y N 0 0.692 0.431 0.343
18 C9 C C9 N Y N 0 1.657 -0.676 0.535
19 CL1 CL CL1 N N N 0 0.69 4.428 0.293
20 H1 H H1 N N N 0 5.471 -0.022 -2.227
21 H10 H H10 N N N 0 -3.438 -2.962 0.454
22 H11 H H11 N N N 0 -4.375 -2.497 -1.815
23 H12 H H12 N N N 0 -6.041 -1.891 -1.982
24 H13 H H13 N N N 0 -4.454 -0.254 1.43
25 H14 H H14 N N N 0 -2.788 -0.86 1.597
26 H15 H H15 N N N 0 -4.394 -0.063 -2.287
27 H16 H H16 N N N 0 -5.391 0.211 -0.839
28 H17 H H17 N N N 0 -2.597 -1.017 -0.87
29 H18 H H18 N N N 0 2.739 -3.371 1.764
30 H19 H H19 N N N 0 -3.482 1.737 -0.47
31 H2 H H2 N N N 0 3.259 0.826 -1.479
32 H3 H H3 N N N 0 -1.016 -0.846 0.026
33 H4 H H4 N N N 0 2.143 2.008 0.609
34 H5 H H5 N N N 0 6.341 -2.121 -1.286
35 H6 H H6 N N N 0 0.665 -1.922 2.003
36 H7 H H7 N N N 0 -5.833 -3.393 -0.02
37 H8 H H8 N N N 0 -6.232 -1.734 0.485
38 H9 H H9 N N N 0 -4.435 -2.688 1.903
39 N19 N N19 N Y N 0 4.699 -2.434 -0.065
40 N20 N N20 N Y N 0 -1.087 2.487 -0.019
41 N21 N N21 N Y N 0 2.612 -2.548 1.266
42 N22 N N22 N N N 0 -2.87 0.995 -0.344



IQ6 : 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 C17 C15 C C sing 1.53 N N
2 C17 C18 C C sing 1.53 N N
3 C15 C13 C C sing 1.53 N N
4 C13 C14 C C sing 1.53 N N
5 C18 N22 C N sing 1.47 N N
6 C18 C16 C C sing 1.53 N N
7 N22 C11 N C sing 1.39 N N
8 C16 C14 C C sing 1.53 N N
9 C11 N20 C N doub 1.33 N Y
10 C11 C3 C C sing 1.39 N Y
11 N20 C12 N C sing 1.32 N Y
12 C3 C8 C C doub 1.4 N Y
13 C2 C1 C C doub 1.38 N Y
14 C2 C7 C C sing 1.4 N Y
15 C1 C5 C C sing 1.39 N Y
16 C12 CL1 C CL sing 1.74 N N
17 C12 C4 C C doub 1.38 N Y
18 C8 C4 C C sing 1.4 N Y
19 C8 C9 C C sing 1.48 N N
20 C7 C9 C C sing 1.47 N Y
21 C7 C10 C C doub 1.41 N Y
22 C9 C6 C C doub 1.36 N Y
23 C5 N19 C N doub 1.32 N Y
24 C10 N19 C N sing 1.33 N Y
25 C10 N21 C N sing 1.38 N Y
26 C6 N21 C N sing 1.36 N Y
27 C1 H1 C H sing 1.08 N N
28 C2 H2 C H sing 1.08 N N
29 C3 H3 C H sing 1.08 N N
30 C4 H4 C H sing 1.08 N N
31 C5 H5 C H sing 1.08 N N
32 C6 H6 C H sing 1.08 N N
33 C13 H7 C H sing 1.09 N N
34 C13 H8 C H sing 1.09 N N
35 C14 H9 C H sing 1.09 N N
36 C14 H10 C H sing 1.09 N N
37 C15 H11 C H sing 1.09 N N
38 C15 H12 C H sing 1.09 N N
39 C16 H13 C H sing 1.09 N N
40 C16 H14 C H sing 1.09 N N
41 C17 H15 C H sing 1.09 N N
42 C17 H16 C H sing 1.09 N N
43 C18 H17 C H sing 1.09 N N
44 N21 H18 N H sing 0.97 N N
45 N22 H19 N H sing 0.97 N N



IQ6 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
IQ6 4iq6 Open in New Window Bound ligand 2 1