 |
TWL : Summary
Code 
|
TWL
|
One-letter code
|
X
|
Molecule name
|
ETHYL (5R)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE-5-CARBOXYLATE
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Systematic names
|
|
Formula
|
C10 H14 N2 O2
|
Formal charge
|
0
|
Molecular weight
|
194.23 Da
|
SMILES
|
| Type | Program | Version | Descriptor |
|---|
|
SMILES
|
CACTVS |
3.385 |
CCOC(=O)[CH]1CCc2[nH]ncc2C1 |
|
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCOC(=O)C1CCc2c(cn[nH]2)C1 |
|
Canonical SMILES
|
CACTVS |
3.385 |
CCOC(=O)[C@@H]1CCc2[nH]ncc2C1 |
|
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCOC(=O)[C@@H]1CCc2c(cn[nH]2)C1 |
|
IUPAC InChI | InChI=1S/C10H14N2O2/c1-2-14-10(13)7-3-4-9-8(5-7)6-11-12-9/h6-7H,2-5H2,1H3,(H,11,12)/t7-/m1/s1 |
IUPAC InChI key | OYSSLPZFSXHQEY-SSDOTTSWSA-N |
|
wwPDB Information |
Atom count
|
28 (14 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2015-03-10
|
Last modified at
|
2015-03-13
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
Protein Data Bank 
