Chemical Components in the PDB

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1N0 : Summary

Code

1N0

One-letter code

X

Molecule name

1,1'-hexane-1,6-diyldipyrrolidine-2,5-dione

Synonyms

bis(maleimido)hexane, bound form

Systematic names

ProgramVersionName
ACDLabs 12.01 1,1'-hexane-1,6-diyldipyrrolidine-2,5-dione
OpenEye OEToolkits 1.7.6 1-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]hexyl]pyrrolidine-2,5-dione

Formula

C14 H20 N2 O4

Formal charge

0

Molecular weight

280.32 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1N(C(=O)CC1)CCCCCCN2C(=O)CCC2=O
SMILES CACTVS 3.370 O=C1CCC(=O)N1CCCCCCN2C(=O)CCC2=O
SMILES OpenEye OEToolkits 1.7.6 C1CC(=O)N(C1=O)CCCCCCN2C(=O)CCC2=O
Canonical SMILES CACTVS 3.370 O=C1CCC(=O)N1CCCCCCN2C(=O)CCC2=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1CC(=O)N(C1=O)CCCCCCN2C(=O)CCC2=O

IUPAC InChI

InChI=1S/C14H20N2O4/c17-11-5-6-12(18)15(11)9-3-1-2-4-10-16-13(19)7-8-14(16)20/h1-10H2

IUPAC InChI key

PBFKSBAPGGMKKJ-UHFFFAOYSA-N
1N0

wwPDB Information

Atom count

40 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-02

Last modified at

2013-06-14

Status

Released

Obsoleted

Not Assigned



1N0 : Atoms of Molecule

Total Number of Atoms: 40
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 -6.31 0.77 -0.578
2 C10 C C10 N N N 0 -0.537 0.0010 0.544
3 C11 C C11 N N N 0 0.538 -0.0010 -0.545
4 C12 C C12 N N N 0 1.923 0.0 0.106
5 C13 C C13 N N N 0 2.998 -0.0020 -0.982
6 C15 C C15 N N N 0 4.979 -1.126 -0.049
7 C16 C C16 N N N 0 6.313 -0.77 0.571
8 C17 C C17 N N N 0 6.312 0.772 0.571
9 C18 C C18 N N N 0 4.977 1.126 -0.049
10 C2 C C2 N N N 0 -6.31 -0.772 -0.575
11 C3 C C3 N N N 0 -4.979 -1.126 0.051
12 C5 C C5 N N N 0 -4.981 1.126 0.052
13 C8 C C8 N N N 0 -2.997 0.0020 0.981
14 C9 C C9 N N N 0 -1.922 0.0 -0.108
15 H1 H H1 N N N 0 6.377 -1.153 1.589
16 H10 H H10 N N N 0 -0.427 0.892 1.161
17 H11 H H11 N N N 0 -2.032 0.889 -0.729
18 H12 H H12 N N N 0 -2.032 -0.891 -0.725
19 H13 H H13 N N N 0 -2.887 -0.887 1.602
20 H14 H H14 N N N 0 -2.887 0.893 1.599
21 H15 H H15 N N N 0 -6.369 -1.158 -1.593
22 H16 H H16 N N N 0 -6.368 1.158 -1.595
23 H17 H H17 N N N 0 7.133 -1.153 -0.037
24 H18 H H18 N N N 0 7.133 1.157 -0.035
25 H19 H H19 N N N 0 -7.132 -1.157 0.028
26 H2 H H2 N N N 0 6.376 1.156 1.589
27 H20 H H20 N N N 0 -7.135 1.149 0.026
28 H3 H H3 N N N 0 2.888 0.887 -1.604
29 H4 H H4 N N N 0 2.888 -0.893 -1.6
30 H5 H H5 N N N 0 2.033 -0.889 0.727
31 H6 H H6 N N N 0 2.033 0.891 0.724
32 H7 H H7 N N N 0 0.428 0.888 -1.166
33 H8 H H8 N N N 0 0.428 -0.892 -1.163
34 H9 H H9 N N N 0 -0.427 -0.888 1.165
35 N14 N N14 N N N 0 4.324 0.0 -0.359
36 N4 N N4 N N N 0 -4.323 0.0 0.358
37 O19 O O19 N N N 0 4.568 2.251 -0.24
38 O20 O O20 N N N 0 4.571 -2.251 -0.239
39 O6 O O6 N N N 0 -4.574 2.251 0.244
40 O7 O O7 N N N 0 -4.57 -2.251 0.246



1N0 : Chemical Bonds

Total Number of Bonds: 41
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O6 C5 O C doub 1.21 N N
2 C5 C1 C C sing 1.51 N N
3 C5 N4 C N sing 1.34 N N
4 C1 C2 C C sing 1.54 N N
5 O20 C15 O C doub 1.21 N N
6 N4 C8 N C sing 1.47 N N
7 N4 C3 N C sing 1.34 N N
8 C2 C3 C C sing 1.51 N N
9 C8 C9 C C sing 1.53 N N
10 C15 C16 C C sing 1.51 N N
11 C15 N14 C N sing 1.34 N N
12 C10 C9 C C sing 1.53 N N
13 C10 C11 C C sing 1.53 N N
14 C13 N14 C N sing 1.47 N N
15 C13 C12 C C sing 1.53 N N
16 C16 C17 C C sing 1.54 N N
17 N14 C18 N C sing 1.34 N N
18 C3 O7 C O doub 1.21 N N
19 C18 C17 C C sing 1.51 N N
20 C18 O19 C O doub 1.21 N N
21 C12 C11 C C sing 1.53 N N
22 C16 H1 C H sing 1.09 N N
23 C17 H2 C H sing 1.09 N N
24 C13 H3 C H sing 1.09 N N
25 C13 H4 C H sing 1.09 N N
26 C12 H5 C H sing 1.09 N N
27 C12 H6 C H sing 1.09 N N
28 C11 H7 C H sing 1.09 N N
29 C11 H8 C H sing 1.09 N N
30 C10 H9 C H sing 1.09 N N
31 C10 H10 C H sing 1.09 N N
32 C9 H11 C H sing 1.09 N N
33 C9 H12 C H sing 1.09 N N
34 C8 H13 C H sing 1.09 N N
35 C8 H14 C H sing 1.09 N N
36 C2 H15 C H sing 1.09 N N
37 C1 H16 C H sing 1.09 N N
38 C16 H17 C H sing 1.09 N N
39 C17 H18 C H sing 1.09 N N
40 C2 H19 C H sing 1.09 N N
41 C1 H20 C H sing 1.09 N N



1N0 : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
1N0 4jws Open in New Window Bound ligand 2 1
1N0 4jwu Open in New Window Bound ligand 1 1
1N0 4jx1 Open in New Window Bound ligand 1 1