Chemical Components in the PDB

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0NH : Summary

Code

0NH

One-letter code

X

Molecule name

1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine

Formula

C15 H19 N5 O2 S

Formal charge

0

Molecular weight

333.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N4CCC(n1c2c3ccnc3ncc2nc1)(CC4)C)C
SMILES CACTVS 3.370 CC1(CCN(CC1)[S](C)(=O)=O)n2cnc3cnc4[nH]ccc4c23
SMILES OpenEye OEToolkits 1.7.6 CC1(CCN(CC1)S(=O)(=O)C)n2cnc3c2c4cc[nH]c4nc3
Canonical SMILES CACTVS 3.370 CC1(CCN(CC1)[S](C)(=O)=O)n2cnc3cnc4[nH]ccc4c23
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1(CCN(CC1)S(=O)(=O)C)n2cnc3c2c4cc[nH]c4nc3

IUPAC InChI

InChI=1S/C15H19N5O2S/c1-15(4-7-19(8-5-15)23(2,21)22)20-10-18-12-9-17-14-11(13(12)20)3-6-16-14/h3,6,9-10H,4-5,7-8H2,1-2H3,(H,16,17)

IUPAC InChI key

NWNODCMQDYQNDW-UHFFFAOYSA-N
0NH

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

2012-03-16

Last modified at

2012-05-25

Status

Released

Obsoleted

Not Assigned



0NH : 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 N N 0 0.639 0.451 -2.784
2 C2 C C2 N N N 0 -0.116 0.0010 -1.531
3 C3 C C3 N N N 0 -0.467 1.224 -0.681
4 C4 C C4 N N N 0 -1.191 0.767 0.589
5 N5 N N5 N N N 0 -2.348 -0.053 0.205
6 C6 C C6 N N N 0 -2.135 -1.202 -0.686
7 C7 C C7 N N N 0 -1.4 -0.723 -1.942
8 S8 S S8 N N N 0 -3.863 0.311 0.765
9 O9 O O9 N N N 0 -4.554 -0.931 0.74
10 O10 O O10 N N N 0 -3.63 0.995 1.988
11 C11 C C11 N N N 0 -4.545 1.443 -0.477
12 N12 N N12 N Y N 0 0.729 -0.909 -0.753
13 C13 C C13 N Y N 0 0.489 -2.228 -0.516
14 N14 N N14 N Y N 0 1.445 -2.73 0.211
15 C15 C C15 N Y N 0 2.359 -1.767 0.487
16 C16 C C16 N Y N 0 1.911 -0.589 -0.134
17 C17 C C17 N Y N 0 2.692 0.568 -0.0040
18 C18 C C18 N Y N 0 2.573 1.946 -0.481
19 C19 C C19 N Y N 0 3.648 2.61 -0.029
20 N20 N N20 N Y N 0 4.442 1.766 0.699
21 C22 C C22 N Y N 0 3.885 0.509 0.734
22 N23 N N23 N Y N 0 4.267 -0.634 1.3
23 C24 C C24 N Y N 0 3.559 -1.736 1.207
24 H1 H H1 N N N 0 1.554 0.965 -2.492
25 H1A H H1A N N N 0 0.889 -0.42 -3.39
26 H1B H H1B N N N 0 0.01 1.128 -3.363
27 H3 H H3 N N N 0 0.447 1.752 -0.408
28 H3A H H3A N N N 0 -1.116 1.889 -1.25
29 H4 H H4 N N N 0 -0.512 0.175 1.204
30 H4A H H4A N N N 0 -1.53 1.638 1.15
31 H6 H H6 N N N 0 -1.533 -1.954 -0.175
32 H6A H H6A N N N 0 -3.097 -1.63 -0.967
33 H7 H H7 N N N 0 -2.04 -0.039 -2.499
34 H7A H H7A N N N 0 -1.151 -1.58 -2.567
35 H11 H H11 N N N 0 -4.579 0.943 -1.445
36 H11A H H11A N N N 0 -5.554 1.737 -0.186
37 H11B H H11B N N N 0 -3.914 2.329 -0.547
38 H13 H H13 N N N 0 -0.368 -2.776 -0.878
39 H18 H H18 N N N 0 1.773 2.351 -1.083
40 H19 H H19 N N N 0 3.855 3.654 -0.211
41 HN20 H HN20 N N N 0 5.275 2.017 1.127
42 H24 H H24 N N N 0 3.914 -2.637 1.685



0NH : 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 C1 C2 C C sing 1.53 N N
2 C2 C3 C C sing 1.53 N N
3 C2 C7 C C sing 1.53 N N
4 C2 N12 C N sing 1.47 N N
5 C3 C4 C C sing 1.53 N N
6 C4 N5 C N sing 1.47 N N
7 N5 C6 N C sing 1.47 N N
8 N5 S8 N S sing 1.66 N N
9 C6 C7 C C sing 1.53 N N
10 S8 O9 S O doub 1.42 N N
11 S8 O10 S O doub 1.42 N N
12 S8 C11 S C sing 1.81 N N
13 N12 C13 N C sing 1.36 N Y
14 N12 C16 N C sing 1.37 N Y
15 C13 N14 C N doub 1.3 N Y
16 N14 C15 N C sing 1.36 N Y
17 C15 C16 C C doub 1.41 N Y
18 C15 C24 C C sing 1.4 N Y
19 C16 C17 C C sing 1.4 N Y
20 C17 C18 C C sing 1.46 N Y
21 C17 C22 C C doub 1.4 N Y
22 C18 C19 C C doub 1.34 N Y
23 C19 N20 C N sing 1.37 N Y
24 N20 C22 N C sing 1.38 N Y
25 C22 N23 C N sing 1.33 N Y
26 N23 C24 N C doub 1.31 N Y
27 C1 H1 C H sing 1.09 N N
28 C1 H1A C H sing 1.09 N N
29 C1 H1B C H sing 1.09 N N
30 C3 H3 C H sing 1.09 N N
31 C3 H3A C H sing 1.09 N N
32 C4 H4 C H sing 1.09 N N
33 C4 H4A C H sing 1.09 N N
34 C6 H6 C H sing 1.09 N N
35 C6 H6A C H sing 1.09 N N
36 C7 H7 C H sing 1.09 N N
37 C7 H7A C H sing 1.09 N N
38 C11 H11 C H sing 1.09 N N
39 C11 H11A C H sing 1.09 N N
40 C11 H11B C H sing 1.09 N N
41 C13 H13 C H sing 1.08 N N
42 C18 H18 C H sing 1.08 N N
43 C19 H19 C H sing 1.08 N N
44 N20 HN20 N H sing 0.97 N N
45 C24 H24 C H sing 1.08 N N



0NH : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
0NH 4e4l Open in New Window Bound ligand 4 1
0NH 4e4m Open in New Window Bound ligand 4 1