![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
4IA : Summary
Code ![](/pdbe/static/images/help.png)
|
4IA
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
4-propan-2-ylbenzoic acid
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C10 H12 O2
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
164.201 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
CC(C)c1ccc(cc1)C(O)=O |
SMILES
|
OpenEye OEToolkits |
2.0.5 |
CC(C)c1ccc(cc1)C(=O)O |
Canonical SMILES
|
CACTVS |
3.385 |
CC(C)c1ccc(cc1)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.5 |
CC(C)c1ccc(cc1)C(=O)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CKMXAIVXVKGGFM-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
24 (12 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
NON-POLYMER
|
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)
|
2016-06-08
|
Last modified at ![](/pdbe/static/images/help.png)
|
2018-02-02
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|