Chemical Components in the PDB

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1WE : Summary

Code

1WE

One-letter code

X

Molecule name

(2S)-1-phenylpropan-2-amine

Synonyms

Dextroamphetamine
D-amphetamine
Dexamphetamine
Dexedrine
Dextrostat

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-1-phenylpropan-2-amine
OpenEye OEToolkits 1.7.6 (2S)-1-phenylpropan-2-amine

Formula

C9 H13 N

Formal charge

0

Molecular weight

135.206 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(Cc1ccccc1)C
SMILES CACTVS 3.385 C[CH](N)Cc1ccccc1
SMILES OpenEye OEToolkits 1.7.6 CC(Cc1ccccc1)N
Canonical SMILES CACTVS 3.385 C[C@H](N)Cc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](Cc1ccccc1)N

IUPAC InChI

InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1

IUPAC InChI key

KWTSXDURSIMDCE-QMMMGPOBSA-N
1WE

wwPDB Information

Atom count

23 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-05

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned



1WE : Atoms of Molecule

Total Number of Atoms: 23
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N N N N N N 0 1.948 1.24 -0.725
2 CA C CA S N N 0 2.04 -0.178 -0.351
3 C C C N N N 0 3.484 -0.512 0.028
4 CB C CB N N N 0 1.122 -0.451 0.842
5 CG C CG N Y N 0 -0.312 -0.24 0.431
6 CD1 C CD1 N Y N 0 -0.891 1.009 0.561
7 CD2 C CD2 N Y N 0 -1.047 -1.293 -0.08
8 CE1 C CE1 N Y N 0 -2.207 1.203 0.184
9 CE2 C CE2 N Y N 0 -2.363 -1.098 -0.457
10 CZ C CZ N Y N 0 -2.944 0.149 -0.322
11 H1 H H1 N N N 0 2.165 1.836 0.06
12 H2 H H2 N N N 0 2.546 1.446 -1.511
13 H4 H H4 N N N 0 1.734 -0.796 -1.195
14 H5 H H5 N N N 0 4.138 -0.317 -0.822
15 H6 H H6 N N N 0 3.79 0.106 0.872
16 H7 H H7 N N N 0 3.552 -1.564 0.305
17 H11 H H11 N N N 0 -0.594 -2.267 -0.186
18 H8 H H8 N N N 0 1.257 -1.481 1.175
19 H9 H H9 N N N 0 1.372 0.229 1.656
20 H10 H H10 N N N 0 -0.315 1.832 0.957
21 H12 H H12 N N N 0 -2.659 2.178 0.286
22 H13 H H13 N N N 0 -2.937 -1.921 -0.857
23 H14 H H14 N N N 0 -3.972 0.301 -0.616



1WE : Chemical Bonds

Total Number of Bonds: 23
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C CA C C sing 1.53 N N
2 CA N C N sing 1.47 N N
3 CA CB C C sing 1.53 N N
4 CD1 CE1 C C doub 1.38 N Y
5 CD1 CG C C sing 1.38 N Y
6 CE1 CZ C C sing 1.38 N Y
7 CB CG C C sing 1.51 N N
8 CG CD2 C C doub 1.38 N Y
9 CZ CE2 C C doub 1.38 N Y
10 CD2 CE2 C C sing 1.38 N Y
11 N H1 N H sing 1.01 N N
12 N H2 N H sing 1.01 N N
13 CA H4 C H sing 1.09 N N
14 C H5 C H sing 1.09 N N
15 C H6 C H sing 1.09 N N
16 C H7 C H sing 1.09 N N
17 CB H8 C H sing 1.09 N N
18 CB H9 C H sing 1.09 N N
19 CD1 H10 C H sing 1.08 N N
20 CD2 H11 C H sing 1.08 N N
21 CE1 H12 C H sing 1.08 N N
22 CE2 H13 C H sing 1.08 N N
23 CZ H14 C H sing 1.08 N N



1WE : Used in PDB Entries

Total Number of PDB Entries: 4
Ligand Code PDB Entry ID Type Total Distinct
1WE 4lar Open in New Window Bound ligand 1 1
1WE 4xp9 Open in New Window Bound ligand 1 1
1WE 8jso Open in New Window Bound ligand 1 1
1WE 8tgh Open in New Window Bound ligand 1 1