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Showing NP-Card for indole-3-acetyl-glutamate (NP0339737)

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Record Information
Version2.0
Created at2024-09-11 23:18:31 UTC
Updated at2024-09-11 23:18:31 UTC
NP-MRD IDNP0339737
Secondary Accession NumbersNone
Natural Product Identification
Common Nameindole-3-acetyl-glutamate
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339737 (indole-3-acetyl-glutamate)


  Mrv2104 05272301502D          

 22 23  0  0  0  0            999 V2000
   -2.2208    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277    1.0240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.3036    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
   -1.4201   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    0.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.3805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    0.0320    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8668   -1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    1.2695    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0089    1.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501   -1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022   -0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472    0.1380    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  1  5  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 22  1  0  0  0  0
M  CHG  2  14  -1  17  -1
M  END
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3D MOL for NP0339737 (indole-3-acetyl-glutamate)

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3D SDF for NP0339737 (indole-3-acetyl-glutamate)

  Mrv2104 05272301502D          

 22 23  0  0  0  0            999 V2000
   -2.2208    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277    1.0240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.3036    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
   -1.4201   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    0.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.3805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    0.0320    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8668   -1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    1.2695    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0089    1.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501   -1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022   -0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472    0.1380    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  1  5  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 22  1  0  0  0  0
M  CHG  2  14  -1  17  -1
M  END
> <DATABASE_ID>
NP0339737

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/p-2

> <INCHI_KEY>
YRKLGWOHYXIKSF-UHFFFAOYNA-L

> <FORMULA>
C15H14N2O5

> <MOLECULAR_WEIGHT>
302.287

> <EXACT_MASS>
302.091368719

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.395889246523986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(1H-indol-3-yl)acetamido]pentanedioate

> <JCHEM_LOGP>
0.8200863959999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.400901826987662

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.649001286578514

> <JCHEM_PKA_STRONGEST_BASIC>
-2.505149665745815

> <JCHEM_POLAR_SURFACE_AREA>
125.15

> <JCHEM_REFRACTIVITY>
98.21410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(1H-indol-3-yl)acetamido]pentanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339737 (indole-3-acetyl-glutamate)
Download
PDB for NP0339737 (indole-3-acetyl-glutamate)
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      -4.145   1.591   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -5.652   1.911   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -6.422   0.578   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.391  -0.567   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.984   0.060   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.651  -0.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.317   0.060   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.317   1.600   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       0.017  -0.710   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.350   0.060   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.684  -0.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.018   0.060   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.351  -0.710   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.685   0.060   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0       5.351  -2.250   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.350   1.600   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.684   2.370   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0       0.017   2.370   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.867  -2.031   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.374  -2.351   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.404  -1.207   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.928   0.258   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6    1                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   10   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    4   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    3                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

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3D PDB for NP0339737 (indole-3-acetyl-glutamate)
Download
SMILES for NP0339737 (indole-3-acetyl-glutamate)
[O-]C(=O)CCC(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O
Download
INCHI for NP0339737 (indole-3-acetyl-glutamate)
InChI=1/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/p-2
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H14N2O5
Average Mass302.2870 Da
Monoisotopic Mass302.09137 Da
IUPAC Name2-[2-(1H-indol-3-yl)acetamido]pentanedioate
Traditional Name2-[2-(1H-indol-3-yl)acetamido]pentanedioate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)CCC(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O
InChI Identifier
InChI=1/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/p-2
InChI KeyYRKLGWOHYXIKSF-UHFFFAOYNA-L
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
logP0.82ChemAxon
pKa (Strongest Acidic)3.65ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area125.15 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity98.21 m³·mol⁻¹ChemAxon
Polarizability29.4 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available