|
3HB : Summary
Code
|
3HB
|
One-letter code
|
X
|
Molecule name
|
3-HYDROXYBENZOIC ACID
|
Systematic names
|
|
Formula
|
C7 H6 O3
|
Formal charge
|
0
|
Molecular weight
|
138.121 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(O)c1cc(O)ccc1 |
SMILES
|
CACTVS |
3.370 |
OC(=O)c1cccc(O)c1 |
SMILES
|
OpenEye OEToolkits |
1.7.2 |
c1cc(cc(c1)O)C(=O)O |
Canonical SMILES
|
CACTVS |
3.370 |
OC(=O)c1cccc(O)c1 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.2 |
c1cc(cc(c1)O)C(=O)O |
|
IUPAC InChI | InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) |
IUPAC InChI key | IJFXRHURBJZNAO-UHFFFAOYSA-N |
Is part of |
77F
, A69
, F71
, K83
, F78
, AF8
, F72
|
|
wwPDB Information |
Atom count
|
16 (10 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
1999-07-08
|
Last modified at
|
2011-06-06
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|