Chemical Components in the PDB

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RAU : Summary

Code

RAU

One-letter code

X

Molecule name

RASAGILINE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine

Formula

C12 H13 N

Formal charge

0

Molecular weight

171.238 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C#CCN[CH]1CCc2ccccc12
SMILES OpenEye OEToolkits 1.7.6 C#CCNC1CCc2c1cccc2
Canonical SMILES CACTVS 3.385 C#CCN[C@@H]1CCc2ccccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 C#CCN[C@@H]1CCc2c1cccc2

IUPAC InChI

InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1

IUPAC InChI key

RUOKEQAAGRXIBM-GFCCVEGCSA-N
RAU

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-23

Last modified at

2017-05-26

Status

Released

Obsoleted

Not Assigned



RAU : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAH C CAH N N N 0 -0.225 -2.299 -0.172
2 CAG C CAG N N N 0 -1.747 -2.066 -0.069
3 CAE C CAE N Y N 0 -1.917 -0.562 -0.064
4 CAD C CAD N Y N 0 -3.038 0.215 -0.304
5 CAC C CAC N Y N 0 -2.955 1.593 -0.244
6 CAB C CAB N Y N 0 -1.749 2.199 0.056
7 CAA C CAA N Y N 0 -0.63 1.426 0.295
8 CAF C CAF N Y N 0 -0.711 0.044 0.236
9 CAI C CAI R N N 0 0.352 -1.011 0.453
10 NAJ N NAJ N N N 0 1.597 -0.628 -0.225
11 CAK C CAK N N N 0 2.451 0.177 0.658
12 CAL C CAL N N N 0 3.687 0.542 -0.054
13 CAM C CAM N N N 0 4.673 0.833 -0.622
14 HAH1 H HAH1 N N N 0 0.073 -3.176 0.404
15 HAH2 H HAH2 N N N 0 0.083 -2.396 -1.213
16 HAG1 H HAG1 N N N 0 -2.255 -2.501 -0.929
17 HAG2 H HAG2 N N N 0 -2.133 -2.493 0.857
18 HAI H HAI N N N 0 0.529 -1.155 1.519
19 HAD H HAD N N N 0 -3.98 -0.257 -0.539
20 HAC H HAC N N N 0 -3.831 2.196 -0.431
21 HAB H HAB N N N 0 -1.683 3.276 0.103
22 HAA H HAA N N N 0 0.311 1.9 0.53
23 HAJ H HAJ N N N 0 2.09 -1.441 -0.563
24 HAK1 H HAK1 N N N 0 1.92 1.083 0.951
25 HAK2 H HAK2 N N N 0 2.702 -0.401 1.547
26 HAM H HAM N N N 0 5.554 1.093 -1.13



RAU : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAH CAG C C sing 1.54 N N
2 CAH CAI C C sing 1.54 N N
3 CAG CAE C C sing 1.51 N N
4 CAE CAD C C sing 1.38 N Y
5 CAE CAF C C doub 1.38 N Y
6 CAD CAC C C doub 1.38 N Y
7 CAC CAB C C sing 1.38 N Y
8 CAB CAA C C doub 1.38 N Y
9 CAA CAF C C sing 1.39 N Y
10 CAF CAI C C sing 1.51 N N
11 CAI NAJ C N sing 1.47 N N
12 NAJ CAK N C sing 1.47 N N
13 CAK CAL C C sing 1.47 N N
14 CAL CAM C C trip 1.17 N N
15 CAH HAH1 C H sing 1.09 N N
16 CAH HAH2 C H sing 1.09 N N
17 CAG HAG1 C H sing 1.09 N N
18 CAG HAG2 C H sing 1.09 N N
19 CAI HAI C H sing 1.09 N N
20 CAD HAD C H sing 1.08 N N
21 CAC HAC C H sing 1.08 N N
22 CAB HAB C H sing 1.08 N N
23 CAA HAA C H sing 1.08 N N
24 NAJ HAJ N H sing 1.01 N N
25 CAK HAK1 C H sing 1.09 N N
26 CAK HAK2 C H sing 1.09 N N
27 CAM HAM C H sing 1.05 N N



RAU : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
RAU 5g6s Open in New Window Bound ligand 8 1