Chemical Components in the PDB

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10N : Summary

Code

10N

One-letter code

X

Molecule name

N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide
OpenEye OEToolkits 1.7.6 N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]pyridin-2-yl]-N-methyl-methanesulfonamide

Formula

C22 H20 N6 O2 S

Formal charge

0

Molecular weight

432.498 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N(c1ncccc1CNc2c(C#N)cnc4c2cc(c3ccccc3)n4)C)C
SMILES CACTVS 3.370 CN(c1ncccc1CNc2c(cnc3[nH]c(cc23)c4ccccc4)C#N)[S](C)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 CN(c1c(cccn1)CNc2c3cc([nH]c3ncc2C#N)c4ccccc4)S(=O)(=O)C
Canonical SMILES CACTVS 3.370 CN(c1ncccc1CNc2c(cnc3[nH]c(cc23)c4ccccc4)C#N)[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(c1c(cccn1)CNc2c3cc([nH]c3ncc2C#N)c4ccccc4)S(=O)(=O)C

IUPAC InChI

InChI=1S/C22H20N6O2S/c1-28(31(2,29)30)22-16(9-6-10-24-22)13-25-20-17(12-23)14-26-21-18(20)11-19(27-21)15-7-4-3-5-8-15/h3-11,14H,13H2,1-2H3,(H2,25,26,27)

IUPAC InChI key

IFWXGGDEGREJOB-UHFFFAOYSA-N
10N

wwPDB Information

Atom count

51 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-23

Last modified at

2013-08-30

Status

Released

Obsoleted

Not Assigned



10N : Atoms of Molecule

Total Number of Atoms: 51
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C10 N Y N 0 -4.331 -0.976 2.637
2 C12 C C12 N Y N 0 -3.414 -0.566 0.559
3 C17 C C17 N N N 0 -4.004 -3.374 -1.48
4 C18 C C18 N N N 0 -4.121 0.191 -1.686
5 C19 C C19 N Y N 0 1.729 1.531 0.112
6 C2 C C2 N Y N 0 1.487 3.995 -1.059
7 C20 C C20 N Y N 0 2.754 2.097 -0.668
8 C22 C C22 N Y N 0 3.465 0.083 0.046
9 C23 C C23 N Y N 0 2.218 0.229 0.559
10 C24 C C24 N Y N 0 4.338 -1.094 0.246
11 C25 C C25 N Y N 0 5.607 -1.132 -0.334
12 C26 C C26 N Y N 0 6.416 -2.233 -0.144
13 C27 C C27 N Y N 0 5.972 -3.298 0.62
14 C28 C C28 N Y N 0 4.716 -3.266 1.197
15 C29 C C29 N Y N 0 3.898 -2.169 1.02
16 C3 C C3 N Y N 0 0.418 3.507 -0.299
17 C30 C C30 N N N 0 -0.775 4.283 -0.14
18 C4 C C4 N Y N 0 0.534 2.242 0.306
19 C6 C C6 N N N 0 -1.412 0.923 0.234
20 C7 C C7 N Y N 0 -2.437 0.256 1.114
21 C8 C C8 N Y N 0 -2.424 0.456 2.482
22 C9 C C9 N Y N 0 -3.392 -0.175 3.253
23 H1 H H1 N N N 0 1.404 4.965 -1.526
24 H10 H H10 N N N 0 -4.345 -3.555 -0.461
25 H11 H H11 N N N 0 -3.397 0.911 -2.067
26 H12 H H12 N N N 0 -4.583 -0.336 -2.521
27 H13 H H13 N N N 0 -4.89 0.716 -1.118
28 H14 H H14 N N N 0 4.632 1.332 -1.157
29 H15 H H15 N N N 0 1.689 -0.48 1.178
30 H16 H H16 N N N 0 5.954 -0.301 -0.931
31 H17 H H17 N N N 0 7.398 -2.263 -0.592
32 H18 H H18 N N N 0 6.61 -4.157 0.766
33 H19 H H19 N N N 0 4.375 -4.101 1.793
34 H2 H H2 N N N 0 -0.991 2.445 1.556
35 H20 H H20 N N N 0 2.918 -2.146 1.472
36 H3 H H3 N N N 0 -1.914 1.578 -0.478
37 H4 H H4 N N N 0 -0.847 0.164 -0.306
38 H5 H H5 N N N 0 -1.678 1.088 2.941
39 H6 H H6 N N N 0 -3.409 -0.039 4.325
40 H7 H H7 N N N 0 -5.085 -1.469 3.233
41 H8 H H8 N N N 0 -4.842 -3.032 -2.088
42 H9 H H9 N N N 0 -3.604 -4.297 -1.9
43 N1 N N1 N Y N 0 2.59 3.298 -1.217
44 N11 N N11 N Y N 0 -4.32 -1.149 1.329
45 N13 N N13 N N N 0 -3.442 -0.771 -0.815
46 N21 N N21 N Y N 0 3.792 1.2 -0.691
47 N31 N N31 N N N 0 -1.721 4.899 -0.014
48 N5 N N5 N N N 0 -0.495 1.716 1.065
49 O15 O O15 N N N 0 -2.383 -1.711 -2.794
50 O16 O O16 N N N 0 -1.692 -2.438 -0.533
51 S14 S S14 N N N 0 -2.708 -2.104 -1.468



10N : Chemical Bonds

Total Number of Bonds: 54
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C9 C10 C C doub 1.38 N Y
2 C9 C8 C C sing 1.39 N Y
3 C10 N11 C N sing 1.32 N Y
4 C8 C7 C C doub 1.38 N Y
5 N11 C12 N C doub 1.32 N Y
6 C28 C27 C C doub 1.38 N Y
7 C28 C29 C C sing 1.38 N Y
8 C7 C12 C C sing 1.39 N Y
9 C7 C6 C C sing 1.51 N N
10 C12 N13 C N sing 1.39 N N
11 C27 C26 C C sing 1.38 N Y
12 C29 C24 C C doub 1.4 N Y
13 C6 N5 C N sing 1.47 N N
14 C18 N13 C N sing 1.46 N N
15 N13 S14 N S sing 1.66 N N
16 C26 C25 C C doub 1.38 N Y
17 C24 C25 C C sing 1.4 N Y
18 C24 C22 C C sing 1.48 N N
19 C23 C22 C C doub 1.36 N Y
20 C23 C19 C C sing 1.46 N Y
21 N5 C4 N C sing 1.38 N N
22 C22 N21 C N sing 1.38 N Y
23 O16 S14 O S doub 1.42 N N
24 S14 O15 S O doub 1.42 N N
25 S14 C17 S C sing 1.81 N N
26 C19 C4 C C doub 1.4 N Y
27 C19 C20 C C sing 1.41 N Y
28 C4 C3 C C sing 1.41 N Y
29 N21 C20 N C sing 1.37 N Y
30 C20 N1 C N doub 1.33 N Y
31 C3 C30 C C sing 1.43 N N
32 C3 C2 C C doub 1.4 N Y
33 C30 N31 C N trip 1.14 N N
34 N1 C2 N C sing 1.31 N Y
35 C2 H1 C H sing 1.08 N N
36 N5 H2 N H sing 1.01 N N
37 C6 H3 C H sing 1.09 N N
38 C6 H4 C H sing 1.09 N N
39 C8 H5 C H sing 1.08 N N
40 C9 H6 C H sing 1.08 N N
41 C10 H7 C H sing 1.08 N N
42 C17 H8 C H sing 1.09 N N
43 C17 H9 C H sing 1.09 N N
44 C17 H10 C H sing 1.09 N N
45 C18 H11 C H sing 1.09 N N
46 C18 H12 C H sing 1.09 N N
47 C18 H13 C H sing 1.09 N N
48 N21 H14 N H sing 0.97 N N
49 C23 H15 C H sing 1.08 N N
50 C25 H16 C H sing 1.08 N N
51 C26 H17 C H sing 1.08 N N
52 C27 H18 C H sing 1.08 N N
53 C28 H19 C H sing 1.08 N N
54 C29 H20 C H sing 1.08 N N



10N : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
10N 4gu6 Open in New Window Bound ligand 2 1