Chemical Components in the PDB

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SCK : Summary

Code

SCK

One-letter code

X

Molecule name

2,2'-[(1,4-DIOXOBUTANE-1,4-DIYL)BIS(OXY)]BIS(N,N,N-TRIMETHYLETHANAMINIUM)

Synonyms

SUCCINYLDICHOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N-trimethylethanaminium)
OpenEye OEToolkits 1.5.0 trimethyl-[2-[4-oxo-4-(2-trimethylazaniumylethoxy)butanoyl]oxyethyl]azanium

Formula

C14 H30 N2 O4

Formal charge

2

Molecular weight

290.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCC[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C
SMILES CACTVS 3.341 C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
SMILES OpenEye OEToolkits 1.5.0 C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
Canonical SMILES CACTVS 3.341 C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C

IUPAC InChI

InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2

IUPAC InChI key

AXOIZCJOOAYSMI-UHFFFAOYSA-N
SCK

wwPDB Information

Atom count

50 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-06-14

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



SCK : Atoms of Molecule

Total Number of Atoms: 50
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O13 O O13 N N N 0 -1.567 -1.809 0.638
2 C12 C C12 N N N 0 -1.802 -0.624 0.648
3 O14 O O14 N N N 0 -3.072 -0.191 0.652
4 C15 C C15 N N N 0 -4.165 -1.147 0.643
5 C16 C C16 N N N 0 -5.499 -0.397 0.65
6 N17 N N17 N N N 1 -5.665 0.317 -0.624
7 C20 C C20 N N N 0 -5.549 -0.635 -1.737
8 C19 C C19 N N N 0 -4.625 1.346 -0.748
9 C18 C C18 N N N 0 -6.989 0.952 -0.659
10 C11 C C11 N N N 0 -0.667 0.369 0.657
11 C6 C C6 N N N 0 0.666 -0.381 0.65
12 C5 C C5 N N N 0 1.801 0.611 0.659
13 O7 O O7 N N N 0 1.566 1.796 0.67
14 O4 O O4 N N N 0 3.071 0.178 0.656
15 C3 C C3 N N N 0 4.164 1.134 0.664
16 C2 C C2 N N N 0 5.498 0.384 0.658
17 N1 N N1 N N N 1 5.666 -0.305 -0.629
18 C8 C C8 N N N 0 5.515 0.662 -1.725
19 C9 C C9 N N N 0 7.004 -0.908 -0.69
20 C10 C C10 N N N 0 4.648 -1.356 -0.759
21 H151 H 1H15 N N N 0 -4.1 -1.78 1.528
22 H152 H 2H15 N N N 0 -4.1 -1.765 -0.252
23 H161 H 1H16 N N N 0 -5.509 0.319 1.471
24 H162 H 2H16 N N N 0 -6.315 -1.108 0.777
25 H201 H 1H20 N N N 0 -4.566 -1.106 -1.71
26 H202 H 2H20 N N N 0 -6.321 -1.398 -1.644
27 H203 H 3H20 N N N 0 -5.672 -0.105 -2.682
28 H191 H 1H19 N N N 0 -4.874 2.017 -1.57
29 H192 H 2H19 N N N 0 -4.564 1.915 0.179
30 H193 H 3H19 N N N 0 -3.664 0.87 -0.946
31 H181 H 1H18 N N N 0 -7.761 0.188 -0.567
32 H182 H 2H18 N N N 0 -7.076 1.658 0.167
33 H183 H 3H18 N N N 0 -7.113 1.482 -1.604
34 H111 H 1H11 N N N 0 -0.732 1.002 -0.228
35 H112 H 2H11 N N N 0 -0.732 0.987 1.552
36 H61 H 1H6 N N N 0 0.731 -1.015 1.535
37 H62 H 2H6 N N N 0 0.731 -1.0 -0.245
38 H31 H 1H3 N N N 0 4.099 1.767 -0.22
39 H32 H 2H3 N N N 0 4.099 1.752 1.559
40 H21 H 1H2 N N N 0 6.314 1.092 0.8
41 H22 H 2H2 N N N 0 5.507 -0.348 1.465
42 H81 H 1H8 N N N 0 6.27 1.442 -1.628
43 H82 H 2H8 N N N 0 5.64 0.151 -2.68
44 H83 H 3H8 N N N 0 4.522 1.11 -1.68
45 H91 H 1H9 N N N 0 7.116 -1.625 0.123
46 H92 H 2H9 N N N 0 7.129 -1.419 -1.645
47 H93 H 3H9 N N N 0 7.759 -0.128 -0.593
48 H101 H 1H10 N N N 0 3.664 -0.898 -0.863
49 H102 H 2H10 N N N 0 4.862 -1.961 -1.64
50 H103 H 3H10 N N N 0 4.663 -1.987 0.129



SCK : Chemical Bonds

Total Number of Bonds: 49
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O13 C12 O C doub 1.21 N N
2 C12 O14 C O sing 1.34 N N
3 C12 C11 C C sing 1.51 N N
4 O14 C15 O C sing 1.45 N N
5 C15 C16 C C sing 1.53 N N
6 C15 H151 C H sing 1.09 N N
7 C15 H152 C H sing 1.09 N N
8 C16 N17 C N sing 1.47 N N
9 C16 H161 C H sing 1.09 N N
10 C16 H162 C H sing 1.09 N N
11 N17 C20 N C sing 1.47 N N
12 N17 C19 N C sing 1.47 N N
13 N17 C18 N C sing 1.47 N N
14 C20 H201 C H sing 1.09 N N
15 C20 H202 C H sing 1.09 N N
16 C20 H203 C H sing 1.09 N N
17 C19 H191 C H sing 1.09 N N
18 C19 H192 C H sing 1.09 N N
19 C19 H193 C H sing 1.09 N N
20 C18 H181 C H sing 1.09 N N
21 C18 H182 C H sing 1.09 N N
22 C18 H183 C H sing 1.09 N N
23 C11 C6 C C sing 1.53 N N
24 C11 H111 C H sing 1.09 N N
25 C11 H112 C H sing 1.09 N N
26 C6 C5 C C sing 1.51 N N
27 C6 H61 C H sing 1.09 N N
28 C6 H62 C H sing 1.09 N N
29 C5 O7 C O doub 1.21 N N
30 C5 O4 C O sing 1.34 N N
31 O4 C3 O C sing 1.45 N N
32 C3 C2 C C sing 1.53 N N
33 C3 H31 C H sing 1.09 N N
34 C3 H32 C H sing 1.09 N N
35 C2 N1 C N sing 1.47 N N
36 C2 H21 C H sing 1.09 N N
37 C2 H22 C H sing 1.09 N N
38 N1 C8 N C sing 1.47 N N
39 N1 C9 N C sing 1.47 N N
40 N1 C10 N C sing 1.47 N N
41 C8 H81 C H sing 1.09 N N
42 C8 H82 C H sing 1.09 N N
43 C8 H83 C H sing 1.09 N N
44 C9 H91 C H sing 1.09 N N
45 C9 H92 C H sing 1.09 N N
46 C9 H93 C H sing 1.09 N N
47 C10 H101 C H sing 1.09 N N
48 C10 H102 C H sing 1.09 N N
49 C10 H103 C H sing 1.09 N N



SCK : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
SCK 2ha2 Open in New Window Bound ligand 2 1
SCK 2ha6 Open in New Window Bound ligand 4 1