Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PAW : Summary

Code

PAW

One-letter code

X

Molecule name

N-(2-AMINOETHYL)-N'-{2-[(2-AMINOETHYL)AMINO]ETHYL}ETHANE-1,2-DIAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(2-aminoethyl)-N'-{2-[(2-aminoethyl)amino]ethyl}ethane-1,2-diamine
OpenEye OEToolkits 1.5.0 N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine

Formula

C8 H23 N5

Formal charge

0

Molecular weight

189.302 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 NCCNCCNCCNCCN
SMILES CACTVS 3.341 NCCNCCNCCNCCN
SMILES OpenEye OEToolkits 1.5.0 C(CNCCNCCNCCN)N
Canonical SMILES CACTVS 3.341 NCCNCCNCCNCCN
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CNCCNCCNCCN)N

IUPAC InChI

InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2

IUPAC InChI key

FAGUFWYHJQFNRV-UHFFFAOYSA-N
PAW

wwPDB Information

Atom count

36 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-09-11

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned



PAW : Atoms of Molecule

Total Number of Atoms: 36
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 -1.72 1.89 -0.856
2 C2 C C2 N N N 0 -0.34 2.042 -0.482
3 C3 C C3 N N N 0 -0.147 2.007 1.025
4 C5 C C5 N N N 0 1.407 2.156 2.849
5 C6 C C6 N N N 0 2.867 2.271 3.252
6 N4 N N4 N N N 0 1.232 2.18 1.396
7 N7 N N7 N N N 0 3.036 2.226 4.68
8 C8 C C8 N N N 0 4.446 2.328 5.059
9 C9 C C9 N N N 0 4.638 2.244 6.564
10 N10 N N10 N N N 0 6.021 2.364 6.942
11 C11 C C11 N N N 0 6.185 2.346 8.396
12 C12 C C12 N N N 0 7.646 2.436 8.804
13 N13 N N13 N N N 0 7.814 2.398 10.232
14 HN11 H 1HN1 N N N 0 -2.15 2.588 -1.442
15 HN12 H 2HN1 N N N 0 -2.288 1.213 -0.372
16 H21 H 1H2 N N N 0 0.223 1.242 -0.974
17 H22 H 2H2 N N N 0 -0.002 3.003 -0.882
18 H31 H 1H3 N N N 0 -0.711 2.818 1.498
19 H32 H 2H3 N N N 0 -0.485 1.056 1.449
20 H51 H 1H5 N N N 0 0.812 2.976 3.264
21 H52 H 2H5 N N N 0 0.991 1.208 3.206
22 H61 H 1H6 N N N 0 3.442 1.439 2.834
23 H62 H 2H6 N N N 0 3.306 3.209 2.898
24 HN4 H HN4 N N N 0 1.804 1.432 0.99
25 HN7 H HN7 N N N 0 2.527 3.0 5.121
26 H81 H 1H8 N N N 0 4.812 3.289 4.683
27 H82 H 2H8 N N N 0 4.984 1.526 4.543
28 H91 H 1H9 N N N 0 4.272 1.293 6.961
29 H92 H 2H9 N N N 0 4.099 3.059 7.057
30 HN10 H HN10 N N N 0 6.411 3.243 6.583
31 H111 H 1H11 N N N 0 5.748 1.411 8.757
32 H112 H 2H11 N N N 0 5.605 3.181 8.803
33 H121 H 1H12 N N N 0 8.105 3.363 8.446
34 H122 H 2H12 N N N 0 8.204 1.589 8.393
35 H131 H 1H13 N N N 0 8.736 2.263 10.615
36 H132 H 2H13 N N N 0 7.001 2.302 10.82



PAW : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C2 N C sing 1.44 N N
2 N1 HN11 N H sing 1.01 N N
3 N1 HN12 N H sing 1.01 N N
4 C2 C3 C C sing 1.52 N N
5 C2 H21 C H sing 1.1 N N
6 C2 H22 C H sing 1.09 N N
7 C3 N4 C N sing 1.44 N N
8 C3 H31 C H sing 1.1 N N
9 C3 H32 C H sing 1.09 N N
10 C5 N4 C N sing 1.46 N N
11 C5 C6 C C sing 1.52 N N
12 C5 H51 C H sing 1.09 N N
13 C5 H52 C H sing 1.1 N N
14 C6 N7 C N sing 1.44 N N
15 C6 H61 C H sing 1.09 N N
16 C6 H62 C H sing 1.09 N N
17 N4 HN4 N H sing 1.03 N N
18 N7 C8 N C sing 1.46 N N
19 N7 HN7 N H sing 1.03 N N
20 C8 C9 C C sing 1.52 N N
21 C8 H81 C H sing 1.09 N N
22 C8 H82 C H sing 1.09 N N
23 C9 N10 C N sing 1.44 N N
24 C9 H91 C H sing 1.09 N N
25 C9 H92 C H sing 1.09 N N
26 N10 C11 N C sing 1.46 N N
27 N10 HN10 N H sing 1.03 N N
28 C11 C12 C C sing 1.52 N N
29 C11 H111 C H sing 1.09 N N
30 C11 H112 C H sing 1.1 N N
31 C12 N13 C N sing 1.44 N N
32 C12 H121 C H sing 1.09 N N
33 C12 H122 C H sing 1.09 N N
34 N13 H131 N H sing 1.01 N N
35 N13 H132 N H sing 1.01 N N



PAW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
PAW 2ie1 Open in New Window Bound ligand 2 1