Chemical Components in the PDB

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22M : Summary

Code

22M

One-letter code

X

Molecule name

2-(2-METHYLPHENYL)-1H-INDOLE-6-CARBOXIMIDAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(2-methylphenyl)-1H-indole-6-carboximidamide
OpenEye OEToolkits 1.5.0 2-(2-methylphenyl)-1H-indole-6-carboximidamide

Formula

C16 H15 N3

Formal charge

0

Molecular weight

249.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [N@H]=C(c1ccc2c(c1)nc(c2)c3ccccc3C)N
SMILES CACTVS 3.341 Cc1ccccc1c2[nH]c3cc(ccc3c2)C(N)=N
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1ccc2cc([nH]c2c1)c3ccccc3C)N
Canonical SMILES CACTVS 3.341 Cc1ccccc1c2[nH]c3cc(ccc3c2)C(N)=N
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(\c1ccc2cc([nH]c2c1)c3ccccc3C)/N

IUPAC InChI

InChI=1S/C16H15N3/c1-10-4-2-3-5-13(10)15-8-11-6-7-12(16(17)18)9-14(11)19-15/h2-9,19H,1H3,(H3,17,18)

IUPAC InChI key

ZRYXDGAKQGRHFG-UHFFFAOYSA-N
22M

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



22M : Atoms of Molecule

Total Number of Atoms: 34
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 -3.197 -1.336 0.433
2 C2 C C2 N Y N 0 -3.33 -0.022 -0.033
3 C3 C C3 N N N 0 -4.676 0.562 -0.214
4 N4 N N4 N N N 0 -4.804 1.785 -0.647
5 N5 N N5 N N N 0 -5.797 -0.186 0.076
6 C6 C C6 N Y N 0 -2.201 0.737 -0.327
7 C7 C C7 N Y N 0 -0.939 0.187 -0.156
8 C8 C C8 N Y N 0 -0.815 -1.136 0.313
9 C9 C C9 N Y N 0 -1.962 -1.886 0.604
10 C10 C C10 N Y N 0 0.572 -1.418 0.38
11 C11 C C11 N Y N 0 1.241 -0.31 -0.024
12 C12 C C12 N Y N 0 2.712 -0.179 -0.101
13 C13 C C13 N Y N 0 3.477 -1.198 -0.671
14 C14 C C14 N Y N 0 4.849 -1.07 -0.74
15 C15 C C15 N Y N 0 5.466 0.068 -0.252
16 C16 C C16 N Y N 0 4.713 1.084 0.309
17 C17 C C17 N Y N 0 3.34 0.969 0.384
18 C18 C C18 N N N 0 2.521 2.077 0.995
19 N19 N N19 N Y N 0 0.337 0.672 -0.356
20 H1 H H1 N N N 0 -4.079 -1.917 0.658
21 HN4 H HN4 N N N 0 -5.687 2.168 -0.765
22 HN51 H 1HN5 N N N 0 -5.702 -1.096 0.399
23 HN52 H 2HN5 N N N 0 -6.68 0.197 -0.042
24 H6 H H6 N N N 0 -2.306 1.751 -0.686
25 H9 H H9 N N N 0 -1.868 -2.899 0.965
26 H10 H H10 N N N 0 1.017 -2.349 0.698
27 H13 H H13 N N N 0 2.997 -2.087 -1.053
28 H14 H H14 N N N 0 5.442 -1.86 -1.177
29 H15 H H15 N N N 0 6.54 0.164 -0.309
30 H16 H H16 N N N 0 5.201 1.97 0.688
31 H181 H 1H18 N N N 0 2.156 2.735 0.207
32 H182 H 2H18 N N N 0 1.675 1.649 1.532
33 H183 H 3H18 N N N 0 3.141 2.647 1.687
34 HN19 H HN19 N N N 0 0.559 1.56 -0.677



22M : Chemical Bonds

Total Number of Bonds: 36
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.4 N Y
2 C1 C9 C C doub 1.36 N Y
3 C1 H1 C H sing 1.08 N N
4 C2 C3 C C sing 1.48 N N
5 C2 C6 C C doub 1.39 N Y
6 C3 N4 C N doub 1.3 E N
7 C3 N5 C N sing 1.38 N N
8 N4 HN4 N H sing 0.97 N N
9 N5 HN51 N H sing 0.97 N N
10 N5 HN52 N H sing 0.97 N N
11 C6 C7 C C sing 1.39 N Y
12 C6 H6 C H sing 1.08 N N
13 C7 C8 C C doub 1.41 N Y
14 C7 N19 C N sing 1.38 N Y
15 C8 C9 C C sing 1.4 N Y
16 C8 C10 C C sing 1.42 N Y
17 C9 H9 C H sing 1.08 N N
18 C10 C11 C C doub 1.36 N Y
19 C10 H10 C H sing 1.08 N N
20 C11 C12 C C sing 1.48 N Y
21 C11 N19 C N sing 1.38 N Y
22 C12 C13 C C doub 1.4 N Y
23 C12 C17 C C sing 1.4 N Y
24 C13 C14 C C sing 1.38 N Y
25 C13 H13 C H sing 1.08 N N
26 C14 C15 C C doub 1.38 N Y
27 C14 H14 C H sing 1.08 N N
28 C15 C16 C C sing 1.38 N Y
29 C15 H15 C H sing 1.08 N N
30 C16 C17 C C doub 1.38 N Y
31 C16 H16 C H sing 1.08 N N
32 C17 C18 C C sing 1.51 N N
33 C18 H181 C H sing 1.09 N N
34 C18 H182 C H sing 1.09 N N
35 C18 H183 C H sing 1.09 N N
36 N19 HN19 N H sing 0.97 N N



22M : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
22M 2g5v Open in New Window Bound ligand 1 1