Chemical Components in the PDB

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RHL : Summary

Code

RHL

One-letter code

X

Molecule name

[N,N-di(pyridin-2-yl-kappaN)dodecanamide]rhodium

Systematic names

ProgramVersionName
ACDLabs 12.01 [N,N-di(pyridin-2-yl-kappaN)dodecanamide]rhodium

Formula

C22 H31 N3 O Rh

Formal charge

0

Molecular weight

456.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1c3n([Rh]n2c1cccc2)cccc3)CCCCCCCCCCC
SMILES CACTVS 3.370 [Rh]|1|n2ccccc2N(C(=O)CCCCCCCCCCC)c3ccccn|13
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCC(=O)N1C2=[N](C=CC=C2)[Rh][N]3=CC=CC=C31
Canonical SMILES CACTVS 3.370 [Rh]|1|n2ccccc2N(C(=O)CCCCCCCCCCC)c3ccccn|13
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCC(=O)N1C2=[N](C=CC=C2)[Rh][N]3=CC=CC=C31

IUPAC InChI

InChI=1S/C22H31N3O.Rh/c1-2-3-4-5-6-7-8-9-10-17-22(26)25(20-15-11-13-18-23-20)21-16-12-14-19-24-21;/h11-16,18-19H,2-10,17H2,1H3;

IUPAC InChI key

ZXPSHQNTCOAEBQ-UHFFFAOYSA-N
RHL

wwPDB Information

Atom count

58 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-27

Last modified at

2013-08-30

Status

Released

Obsoleted

Not Assigned



RHL : Atoms of Molecule

Total Number of Atoms: 58
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
2 O1 O O1 N N N 0
3 C2 C C2 N N N 0
4 C3 C C3 N N N 0
5 C4 C C4 N N N 0
6 C5 C C5 N N N 0
7 C6 C C6 N N N 0
8 C7 C C7 N N N 0
9 C8 C C8 N N N 0
10 C9 C C9 N N N 0
11 CA C CA N N N 0
12 CB C CB N N N 0
13 RH1 RH RH1 N N N 0
14 N4 N N4 N Y N 0
15 N5 N N5 N N N 0
16 N6 N N6 N Y N 0
17 C11 C C11 N Y N 0
18 C12 C C12 N Y N 0
19 C13 C C13 N Y N 0
20 C14 C C14 N Y N 0
21 C15 C C15 N Y N 0
22 C16 C C16 N Y N 0
23 C17 C C17 N Y N 0
24 C18 C C18 N Y N 0
25 C19 C C19 N Y N 0
26 C20 C C20 N Y N 0
27 C01 C C01 N N N 0
28 H1 H H1 N N N 0
29 H2 H H2 N N N 0
30 H3 H H3 N N N 0
31 H4 H H4 N N N 0
32 H5 H H5 N N N 0
33 H6 H H6 N N N 0
34 H7 H H7 N N N 0
35 H8 H H8 N N N 0
36 H9 H H9 N N N 0
37 H10 H H10 N N N 0
38 H11 H H11 N N N 0
39 H12 H H12 N N N 0
40 H13 H H13 N N N 0
41 H14 H H14 N N N 0
42 H15 H H15 N N N 0
43 H16 H H16 N N N 0
44 H17 H H17 N N N 0
45 H18 H H18 N N N 0
46 H19 H H19 N N N 0
47 H20 H H20 N N N 0
48 H21 H H21 N N N 0
49 H22 H H22 N N N 0
50 H23 H H23 N N N 0
51 H24 H H24 N N N 0
52 H25 H H25 N N N 0
53 H26 H H26 N N N 0
54 H27 H H27 N N N 0
55 H28 H H28 N N N 0
56 H29 H H29 N N N 0
57 H30 H H30 N N N 0
58 H31 H H31 N N N 0



RHL : Chemical Bonds

Total Number of Bonds: 60
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 O1 C O doub N N
2 C1 C2 C C sing N N
3 C1 N5 C N sing N N
4 C2 C3 C C sing N N
5 C3 C4 C C sing N N
6 C4 C5 C C sing N N
7 C5 C6 C C sing N N
8 C6 C7 C C sing N N
9 C7 C8 C C sing N N
10 C8 C9 C C sing N N
11 C9 CA C C sing N N
12 CA CB C C sing N N
13 CB C01 C C sing N N
14 RH1 N4 RH N sing N N
15 RH1 N6 RH N sing N N
16 N4 C11 N C doub N Y
17 N4 C15 N C sing N Y
18 N5 C15 N C sing N N
19 N5 C16 N C sing N N
20 N6 C16 N C doub N Y
21 N6 C20 N C sing N Y
22 C11 C12 C C sing N Y
23 C12 C13 C C doub N Y
24 C13 C14 C C sing N Y
25 C14 C15 C C doub N Y
26 C16 C17 C C sing N Y
27 C17 C18 C C doub N Y
28 C18 C19 C C sing N Y
29 C19 C20 C C doub N Y
30 C2 H1 C H sing N N
31 C2 H2 C H sing N N
32 C3 H3 C H sing N N
33 C3 H4 C H sing N N
34 C4 H5 C H sing N N
35 C4 H6 C H sing N N
36 C5 H7 C H sing N N
37 C5 H8 C H sing N N
38 C6 H9 C H sing N N
39 C6 H10 C H sing N N
40 C7 H11 C H sing N N
41 C7 H12 C H sing N N
42 C8 H13 C H sing N N
43 C8 H14 C H sing N N
44 C9 H15 C H sing N N
45 C9 H16 C H sing N N
46 CA H17 C H sing N N
47 CA H18 C H sing N N
48 CB H19 C H sing N N
49 CB H20 C H sing N N
50 C11 H21 C H sing N N
51 C12 H22 C H sing N N
52 C13 H23 C H sing N N
53 C14 H24 C H sing N N
54 C17 H25 C H sing N N
55 C18 H26 C H sing N N
56 C19 H27 C H sing N N
57 C20 H28 C H sing N N
58 C01 H29 C H sing N N
59 C01 H30 C H sing N N
60 C01 H31 C H sing N N



RHL : Used in PDB Entries

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