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PAB : Summary
Code 
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PAB
|
One-letter code 
|
X
|
Molecule name 
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4-AMINOBENZOIC ACID
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Systematic names 
|
|
Formula 
|
C7 H7 N O2
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Formal charge 
|
0
|
Molecular weight 
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137.136 Da
|
SMILES 
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(O)c1ccc(N)cc1 |
SMILES
|
CACTVS |
3.341 |
Nc1ccc(cc1)C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1C(=O)O)N |
Canonical SMILES
|
CACTVS |
3.341 |
Nc1ccc(cc1)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1C(=O)O)N |
|
IUPAC InChI  | InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) |
IUPAC InChI key  | ALYNCZNDIQEVRV-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count 
|
17 (10 without Hydrogen)
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Polymer type 
|
Bound ligand
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Type description 
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NON-POLYMER
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Type code 
|
HETAIN
|
Is modified 
|
No
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Standard parent 
|
Not Assigned
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Defined at 
|
1999-07-08
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Last modified at 
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2011-06-04
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Status 
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Released
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Obsoleted 
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Not Assigned
|
|