![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
TIG : Summary
Code ![](/pdbe/static/images/help.png)
|
TIG
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
N-(2-aminoethyl)-L-tryptophan
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C13 H17 N3 O2
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
247.293 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(O)C(NCCN)Cc2c1ccccc1nc2 |
SMILES
|
CACTVS |
3.370 |
NCCN[CH](Cc1c[nH]c2ccccc12)C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NCCN |
Canonical SMILES
|
CACTVS |
3.370 |
NCCN[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NCCN |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H17N3O2/c14-5-6-15-12(13(17)18)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,15-16H,5-7,14H2,(H,17,18)/t12-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UBMBKENWHLNSDC-LBPRGKRZSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
35 (18 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
peptide-like
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2010-10-14
|
Last modified at ![](/pdbe/static/images/help.png)
|
2023-11-03
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|