|
JD3 : Summary
Code
|
JD3
|
One-letter code
|
X
|
Molecule name
|
(2S,3R)-2-azanyl-3-(1H-indol-3-yl)butanoic acid
|
Systematic names
|
|
Formula
|
C12 H14 N2 O2
|
Formal charge
|
0
|
Molecular weight
|
218.252 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
C[CH]([CH](N)C(O)=O)c1c[nH]c2ccccc12 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(c1c[nH]c2c1cccc2)C(C(=O)O)N |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@@H]([C@H](N)C(O)=O)c1c[nH]c2ccccc12 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C[C@H](c1c[nH]c2c1cccc2)[C@@H](C(=O)O)N |
|
IUPAC InChI | InChI=1S/C12H14N2O2/c1-7(11(13)12(15)16)9-6-14-10-5-3-2-4-8(9)10/h2-7,11,14H,13H2,1H3,(H,15,16)/t7-,11+/m1/s1 |
IUPAC InChI key | CZSQAYAIWDEOSA-HQJQHLMTSA-N |
|
wwPDB Information |
Atom count
|
30 (16 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2021-05-20
|
Last modified at
|
2022-03-11
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|