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Showing NP-Card for Indoleacetyl glutamine (NP0339232)

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Record Information
Version2.0
Created at2024-09-11 20:35:15 UTC
Updated at2024-09-11 20:35:16 UTC
NP-MRD IDNP0339232
Secondary Accession NumbersNone
Natural Product Identification
Common NameIndoleacetyl glutamine
Description Indoleacetyl glutamine was first documented in 2016 (PMID: 27228162). Based on a literature review very few articles have been published on Indoleacetyl glutamine (PMID: 37540045).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339232 (Indoleacetyl glutamine)


  Mrv2104 05262323072D          

 22 23  0  0  0  0            999 V2000
   15.6343   -9.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3487  -10.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3487  -11.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6343  -11.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9198  -11.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9198  -10.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3067  -11.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6423  -12.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4627  -12.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4997  -11.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448  -10.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7968  -10.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4378  -10.5361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8858  -11.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0788  -10.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5267  -11.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198  -11.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4648  -10.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677  -12.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1407  -11.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5886  -12.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9477  -12.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  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
 14 20  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
Download

3D MOL for NP0339232 (Indoleacetyl glutamine)

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3D SDF for NP0339232 (Indoleacetyl glutamine)

  Mrv2104 05262323072D          

 22 23  0  0  0  0            999 V2000
   15.6343   -9.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3487  -10.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3487  -11.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6343  -11.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9198  -11.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9198  -10.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3067  -11.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6423  -12.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4627  -12.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4997  -11.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448  -10.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7968  -10.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4378  -10.5361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8858  -11.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0788  -10.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5267  -11.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198  -11.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4648  -10.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677  -12.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1407  -11.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5886  -12.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9477  -12.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  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
 14 20  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339232

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=O)CCC(NC(=O)CC1=CNC2=CC=CC=C12)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)

> <INCHI_KEY>
DVJIJAYHBZALOJ-UHFFFAOYNA-N

> <FORMULA>
C15H17N3O4

> <MOLECULAR_WEIGHT>
303.318

> <EXACT_MASS>
303.121906039

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.545939150760205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
125.28000000000002

> <JCHEM_REFRACTIVITY>
78.36209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-(indol-3-ylacetyl)glutamine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339232 (Indoleacetyl glutamine)
Download
PDB for NP0339232 (Indoleacetyl glutamine)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      29.184 -18.432   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.518 -19.202   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.518 -20.742   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.184 -21.512   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.850 -20.742   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.850 -19.202   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.706 -21.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.332 -23.179   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      28.864 -23.018   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      25.199 -21.452   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.724 -19.988   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      25.754 -18.843   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      23.217 -19.667   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      22.187 -20.812   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.680 -20.492   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.650 -21.636   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.144 -21.316   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.668 -19.851   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      17.113 -22.460   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      22.663 -22.276   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.632 -23.421   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      24.169 -22.597   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    4    8                                                       
CONECT   10    7   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 NP0339232 (Indoleacetyl glutamine)
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SMILES for NP0339232 (Indoleacetyl glutamine)
NC(=O)CCC(NC(=O)CC1=CNC2=CC=CC=C12)C(O)=O
Download
INCHI for NP0339232 (Indoleacetyl 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)
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SynonymsNot Available
Chemical FormulaC15H17N3O4
Average Mass303.3180 Da
Monoisotopic Mass303.12191 Da
IUPAC Name4-carbamoyl-2-[2-(1H-indol-3-yl)acetamido]butanoic acid
Traditional NameN-(indol-3-ylacetyl)glutamine
CAS Registry NumberNot Available
SMILES
NC(=O)CCC(NC(=O)CC1=CNC2=CC=CC=C12)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)
InChI KeyDVJIJAYHBZALOJ-UHFFFAOYNA-N
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 Count4ChemAxon
Polar Surface Area125.28 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity78.36 m³·mol⁻¹ChemAxon
Polarizability30.55 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 References
  1. Gessner A, Muller F, Wenisch P, Heinrich MR, Konig J, Stopfer P, Fromm MF: A Metabolomic Analysis of Sensitivity and Specificity of 23 Previously Proposed Biomarkers for Renal Transporter-Mediated Drug-Drug Interactions. Clin Pharmacol Ther. 2023 Nov;114(5):1058-1072. doi: 10.1002/cpt.3017. Epub 2023  Aug 18. [PubMed:37540045  ] 
  2. Arund J, Luman M, Uhlin F, Tanner R, Fridolin I: Is Fluorescence Valid to Monitor Removal of Protein Bound Uremic Solutes in Dialysis? PLoS One. 2016 May 26;11(5):e0156541. doi: 10.1371/journal.pone.0156541.  eCollection 2016. [PubMed:27228162  ]