Chemical Components in the PDB

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9AH : Summary

Code

9AH

One-letter code

X

Molecule name

4-(dipropylamino)butanenitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-(dipropylamino)butanenitrile

Formula

C10 H20 N2

Formal charge

0

Molecular weight

168.279 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCN(CCC)CCCC#N
SMILES OpenEye OEToolkits 2.0.6 CCCN(CCC)CCCC#N
Canonical SMILES CACTVS 3.385 CCCN(CCC)CCCC#N
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCN(CCC)CCCC#N

IUPAC InChI

InChI=1S/C10H20N2/c1-3-8-12(9-4-2)10-6-5-7-11/h3-6,8-10H2,1-2H3

IUPAC InChI key

FLJPZKPNJVGMHO-UHFFFAOYSA-N
9AH

wwPDB Information

Atom count

32 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-03

Last modified at

2018-05-25

Status

Released

Obsoleted

Not Assigned



9AH : Atoms of Molecule

Total Number of Atoms: 32
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 0.81 -0.0070 -0.022
2 C2 C C1 N N N 0 -0.346 -0.741 0.51
3 C3 C C2 N N N 0 -1.634 -0.161 -0.079
4 C8 C C3 N N N 0 2.26 -1.904 -0.567
5 C9 C C4 N N N 0 3.517 -2.661 -0.133
6 C10 C C5 N N N 0 0.809 1.386 0.444
7 C11 C C6 N N N 0 1.761 2.214 -0.423
8 C12 C C7 N N N 0 1.668 3.686 -0.019
9 N6 N N2 N N N 0 -5.032 0.064 -0.529
10 C5 C C8 N N N 0 -4.076 -0.366 -0.092
11 C4 C C9 N N N 0 -2.838 -0.925 0.475
12 C7 C C10 N N N 0 2.068 -0.68 0.33
13 H2 H H2 N N N 0 -0.265 -1.794 0.239
14 H3 H H3 N N N 0 -0.369 -0.646 1.596
15 H4 H H4 N N N 0 -1.715 0.892 0.192
16 H5 H H5 N N N 0 -1.612 -0.256 -1.165
17 H6 H H6 N N N 0 2.369 -1.582 -1.603
18 H7 H H7 N N N 0 1.393 -2.559 -0.479
19 H8 H H8 N N N 0 3.654 -3.534 -0.772
20 H9 H H9 N N N 0 4.384 -2.007 -0.221
21 H10 H H10 N N N 0 3.408 -2.983 0.902
22 H11 H H11 N N N 0 -0.199 1.794 0.368
23 H12 H H12 N N N 0 1.139 1.422 1.482
24 H13 H H13 N N N 0 2.782 1.861 -0.279
25 H14 H H14 N N N 0 1.484 2.106 -1.471
26 H15 H H15 N N N 0 0.646 4.038 -0.162
27 H16 H H16 N N N 0 1.945 3.793 1.03
28 H17 H H17 N N N 0 2.346 4.276 -0.636
29 H18 H H18 N N N 0 -2.756 -1.977 0.204
30 H19 H H19 N N N 0 -2.86 -0.83 1.561
31 H20 H H20 N N N 0 2.9 0.0090 0.188
32 H21 H H21 N N N 0 2.031 -0.996 1.373



9AH : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C9 C8 C C sing 1.53 N N
2 C8 C7 C C sing 1.53 N N
3 C7 N1 C N sing 1.47 N N
4 N1 C2 N C sing 1.47 N N
5 N1 C10 N C sing 1.47 N N
6 C2 C3 C C sing 1.53 N N
7 C10 C11 C C sing 1.53 N N
8 C3 C4 C C sing 1.53 N N
9 C4 C5 C C sing 1.47 N N
10 C11 C12 C C sing 1.53 N N
11 C5 N6 C N trip 1.14 N N
12 C2 H2 C H sing 1.09 N N
13 C2 H3 C H sing 1.09 N N
14 C3 H4 C H sing 1.09 N N
15 C3 H5 C H sing 1.09 N N
16 C8 H6 C H sing 1.09 N N
17 C8 H7 C H sing 1.09 N N
18 C9 H8 C H sing 1.09 N N
19 C9 H9 C H sing 1.09 N N
20 C9 H10 C H sing 1.09 N N
21 C10 H11 C H sing 1.09 N N
22 C10 H12 C H sing 1.09 N N
23 C11 H13 C H sing 1.09 N N
24 C11 H14 C H sing 1.09 N N
25 C12 H15 C H sing 1.09 N N
26 C12 H16 C H sing 1.09 N N
27 C12 H17 C H sing 1.09 N N
28 C4 H18 C H sing 1.09 N N
29 C4 H19 C H sing 1.09 N N
30 C7 H20 C H sing 1.09 N N
31 C7 H21 C H sing 1.09 N N



9AH : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
9AH 5nv0 Open in New Window Bound ligand 2 1