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Showing NP-Card for indole-3-acetyl-glutamine (NP0339907)

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Record Information
Version2.0
Created at2024-09-12 00:09:28 UTC
Updated at2024-09-12 00:09:28 UTC
NP-MRD IDNP0339907
Secondary Accession NumbersNone
Natural Product Identification
Common Nameindole-3-acetyl-glutamine
Description Based on a literature review very few articles have been published on indole-3-acetyl-glutamine.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339907 (indole-3-acetyl-glutamine)


  Mrv2104 05272302412D          

 22 23  0  0  0  0            999 V2000
    1.3809   -0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288    0.3095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864    1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    2.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    2.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003    1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    0.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -0.3805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503    0.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -1.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069    1.2695    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2780    1.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  1  9  2  0  0  0  0
  3  8  2  0  0  0  0
M  CHG  1  21  -1
M  END
Download

3D MOL for NP0339907 (indole-3-acetyl-glutamine)

Download
3D SDF for NP0339907 (indole-3-acetyl-glutamine)

  Mrv2104 05272302412D          

 22 23  0  0  0  0            999 V2000
    1.3809   -0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288    0.3095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864    1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    2.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    2.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003    1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    0.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -0.3805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503    0.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -1.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069    1.2695    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2780    1.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  1  9  2  0  0  0  0
  3  8  2  0  0  0  0
M  CHG  1  21  -1
M  END
> <DATABASE_ID>
NP0339907

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=O)CCC(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C15H17N3O4/c16-13(19)6-5-12(15(21)22)18-14(20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22)/p-1

> <INCHI_KEY>
DVJIJAYHBZALOJ-UHFFFAOYNA-M

> <FORMULA>
C15H16N3O4

> <MOLECULAR_WEIGHT>
302.311

> <EXACT_MASS>
302.114629587

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.12189396096626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-carbamoyl-2-[2-(1H-indol-3-yl)acetamido]butanoate

> <JCHEM_LOGP>
0.01314378233333318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.099935749697819

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9395828014295233

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5388820403724355

> <JCHEM_POLAR_SURFACE_AREA>
128.11

> <JCHEM_REFRACTIVITY>
89.19919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-carbamoyl-2-[2-(1H-indol-3-yl)acetamido]butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339907 (indole-3-acetyl-glutamine)
Download
PDB for NP0339907 (indole-3-acetyl-glutamine)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       2.578  -0.567   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.547   0.578   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.317   1.911   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.841   3.376   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.872   4.521   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.378   4.200   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.854   2.736   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.823   1.591   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.984   0.060   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.318  -0.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.652   0.060   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.652   1.600   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       7.986  -0.710   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       9.319   0.060   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.653  -0.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.987   0.060   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.320  -0.710   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.654   0.060   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      13.320  -2.250   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       9.319   1.600   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.653   2.370   0.000  0.00  0.00           O-1
HETATM   22  O   UNK     0       7.986   2.370   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9    3                                                  
CONECT    9    8   10    1                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

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3D PDB for NP0339907 (indole-3-acetyl-glutamine)
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SMILES for NP0339907 (indole-3-acetyl-glutamine)
NC(=O)CCC(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O
Download
INCHI for NP0339907 (indole-3-acetyl-glutamine)
InChI=1/C15H17N3O4/c16-13(19)6-5-12(15(21)22)18-14(20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22)/p-1
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H16N3O4
Average Mass302.3110 Da
Monoisotopic Mass302.11463 Da
IUPAC Name4-carbamoyl-2-[2-(1H-indol-3-yl)acetamido]butanoate
Traditional Name4-carbamoyl-2-[2-(1H-indol-3-yl)acetamido]butanoate
CAS Registry NumberNot Available
SMILES
NC(=O)CCC(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O
InChI Identifier
InChI=1/C15H17N3O4/c16-13(19)6-5-12(15(21)22)18-14(20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22)/p-1
InChI KeyDVJIJAYHBZALOJ-UHFFFAOYNA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.013ChemAxon
pKa (Strongest Acidic)3.94ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area128.11 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity89.2 m³·mol⁻¹ChemAxon
Polarizability30.12 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available