NP-MRD: Showing NP-Card for L-Arginine L-Glutamate (NP0002648)

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Record Information

Version

2.0

Created at

2020-11-23 18:26:02 UTC

Updated at

2021-08-12 19:51:45 UTC

NP-MRD ID

NP0002648

Secondary Accession Numbers

None

Natural Product Identification

Common Name

L-Arginine L-Glutamate

Provided By

BMRB

Description

Based on a literature review very few articles have been published on (2R)-2-aminopentanedioic acid; (2S)-2-amino-5-carbamimidamidopentanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


     RDKit          2D

 45 43  0  0  0  0  0  0  0  0999 V2000
    5.1658   -0.7938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -0.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470    1.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -1.3081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681    0.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901    2.0256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461   -0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982   -2.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164   -1.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    8.8283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121    7.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719    6.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684    6.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086    6.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658    4.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917    7.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    5.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    4.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881    5.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628   -2.2641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906    0.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252    1.6325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    2.1469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -2.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753    0.5917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    1.0696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024   -1.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986    1.4787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474   -1.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4899    1.0817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825    3.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670    2.4995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4943   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    9.9114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094    9.3604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524    7.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    5.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    8.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    5.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    7.9901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2320    6.7493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    4.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  6
  5 28  1  0
  6 29  1  6
  6 30  1  0
  7 31  1  6
  7 32  1  0
  8 33  1  6
  9 34  1  0
  9 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  6
 15 40  1  6
 15 41  1  0
 16 42  1  6
 16 43  1  0
 19 44  1  0
 22 45  1  0
M  END

NP0002648
     RDKit          3D

 45 43  0  0  0  0  0  0  0  0999 V2000
    3.6884    0.5357    0.7123 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787   -0.2542   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917   -0.8151   -1.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -0.4775   -0.7176 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132    0.0882    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -0.3199   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896    0.2996    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317   -0.1186   -0.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7112    0.3856   -1.4809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617    0.3132    0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716    1.0427    0.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -0.1057    2.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932   -1.2934    0.4655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -0.2696   -0.4268 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2269    0.1638    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -0.9602    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -0.4618    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -1.2987    0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596    0.8654    0.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250    0.9258   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450    0.9615    0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    2.0401   -1.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    0.7235    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691    0.9493    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410   -0.4480   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996   -1.6456   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    1.1908    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -0.3144    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -1.4302   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340    0.0117   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067    1.3896    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -0.0696    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -1.2377   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926   -0.1050   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    1.4161   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988   -1.0043    2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -1.7453   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -0.8332    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601   -0.6468   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    0.6285    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    0.9840   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736   -1.6802    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -1.5312   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760    1.4289    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    2.7224   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  6
  9 34  1  0
  9 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  6
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 19 44  1  0
 22 45  1  0
M  END


     RDKit          2D

 45 43  0  0  0  0  0  0  0  0999 V2000
    5.1658   -0.7938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -0.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470    1.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -1.3081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681    0.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901    2.0256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461   -0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982   -2.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164   -1.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    8.8283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121    7.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719    6.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684    6.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086    6.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658    4.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917    7.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    5.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    4.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881    5.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628   -2.2641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906    0.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252    1.6325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    2.1469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -2.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753    0.5917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    1.0696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024   -1.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986    1.4787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474   -1.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4899    1.0817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825    3.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670    2.4995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4943   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    9.9114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094    9.3604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524    7.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    5.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    8.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    5.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    7.9901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2320    6.7493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    4.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  6
  5 28  1  0
  6 29  1  6
  6 30  1  0
  7 31  1  6
  7 32  1  0
  8 33  1  6
  9 34  1  0
  9 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  6
 15 40  1  6
 15 41  1  0
 16 42  1  6
 16 43  1  0
 19 44  1  0
 22 45  1  0
M  END
> <DATABASE_ID>
NP0002648

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])[H])C(=O)O[H].[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N4O2.C5H9NO4/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)/t4-;3-/m01/s1

> <INCHI_KEY>
RVEWUBJVAHOGKA-JMGQSLMSSA-N

> <FORMULA>
C11H23N5O6

> <MOLECULAR_WEIGHT>
321.334

> <EXACT_MASS>
321.164833481

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
17.91760439390998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-aminopentanedioic acid; (2S)-2-amino-5-[(diaminomethylidene)amino]pentanoic acid

> <ALOGPS_LOGP>
-3.87

> <JCHEM_LOGP>
-3.2397372587565174

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.411351670970451

> <JCHEM_PKA_STRONGEST_BASIC>
11.943936621603124

> <JCHEM_POLAR_SURFACE_AREA>
127.72000000000001

> <JCHEM_REFRACTIVITY>
43.630300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-glutamic acid; L-arg

> <JCHEM_VEBER_RULE>
0

$$$$

NP0002648
     RDKit          3D

 45 43  0  0  0  0  0  0  0  0999 V2000
    3.6884    0.5357    0.7123 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787   -0.2542   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917   -0.8151   -1.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -0.4775   -0.7176 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132    0.0882    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -0.3199   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896    0.2996    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317   -0.1186   -0.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7112    0.3856   -1.4809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617    0.3132    0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716    1.0427    0.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -0.1057    2.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932   -1.2934    0.4655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -0.2696   -0.4268 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2269    0.1638    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -0.9602    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -0.4618    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -1.2987    0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596    0.8654    0.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250    0.9258   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450    0.9615    0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    2.0401   -1.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    0.7235    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691    0.9493    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410   -0.4480   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996   -1.6456   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    1.1908    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -0.3144    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -1.4302   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340    0.0117   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067    1.3896    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -0.0696    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -1.2377   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926   -0.1050   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    1.4161   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988   -1.0043    2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -1.7453   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -0.8332    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601   -0.6468   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    0.6285    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    0.9840   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736   -1.6802    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -1.5312   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760    1.4289    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    2.7224   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  6
  9 34  1  0
  9 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  6
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 19 44  1  0
 22 45  1  0
M  END

HEADER    PROTEIN                                 12-NOV-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 20317                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-NOV-20         0                                  
HETATM    1  C   UNK     0      -0.304  -0.500  -0.167  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.246  -0.582  -0.139  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.796   0.966  -0.214  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.866  -2.008  -0.104  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.320  -2.046  -0.123  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.913   2.122  -0.103  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.369  -2.735   1.075  0.00  0.00           N+0
HETATM    8  N   UNK     0      -4.171   1.967   0.064  0.00  0.00           N+0
HETATM    9  N   UNK     0      -2.456   3.314  -0.256  0.00  0.00           N+0
HETATM   10  N   UNK     0      -2.178   1.070  -0.097  0.00  0.00           N+0
HETATM   11  O   UNK     0       3.910  -3.117  -0.166  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.019  -1.036  -0.108  0.00  0.00           O+0
HETATM   13  H   UNK     0      -0.684  -1.038  -1.040  0.00  0.00           H+0
HETATM   14  H   UNK     0      -0.710  -0.985   0.725  0.00  0.00           H+0
HETATM   15  H   UNK     0       1.624  -0.067  -1.028  0.00  0.00           H+0
HETATM   16  H   UNK     0       1.604  -0.029   0.735  0.00  0.00           H+0
HETATM   17  H   UNK     0      -0.346   1.518   0.617  0.00  0.00           H+0
HETATM   18  H   UNK     0      -0.468   1.424  -1.151  0.00  0.00           H+0
HETATM   19  H   UNK     0       1.511  -2.545  -0.988  0.00  0.00           H+0
HETATM   20  H   UNK     0       1.775  -3.673   1.064  0.00  0.00           H+0
HETATM   21  H   UNK     0       1.722  -2.259   1.908  0.00  0.00           H+0
HETATM   22  H   UNK     0      -4.539   1.108   0.097  0.00  0.00           H+0
HETATM   23  H   UNK     0      -4.728   2.712   0.159  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.021   4.055  -0.184  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.550   3.445  -0.448  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.898  -1.082  -0.128  0.00  0.00           H+0
HETATM   27  C   UNK     0      12.037  -0.106  -0.181  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.412   1.315  -0.197  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.588  -0.200  -0.158  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.961   1.349  -0.200  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.106  -1.561  -0.176  0.00  0.00           C+0
HETATM   32  N   UNK     0      14.102   0.521   1.018  0.00  0.00           N+0
HETATM   33  O   UNK     0       9.376   2.422  -0.202  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.274   0.331  -0.194  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.312  -1.766  -0.210  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.378  -2.551  -0.169  0.00  0.00           O+0
HETATM   37  H   UNK     0      11.680  -0.633  -1.072  0.00  0.00           H+0
HETATM   38  H   UNK     0      11.650  -0.637   0.695  0.00  0.00           H+0
HETATM   39  H   UNK     0      11.775   1.848  -1.081  0.00  0.00           H+0
HETATM   40  H   UNK     0      11.756   1.865   0.683  0.00  0.00           H+0
HETATM   41  H   UNK     0      13.971   0.314  -1.044  0.00  0.00           H+0
HETATM   42  H   UNK     0      15.123   0.465   1.012  0.00  0.00           H+0
HETATM   43  H   UNK     0      13.772   0.031   1.853  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.395   0.363  -0.189  0.00  0.00           H+0
HETATM   45  H   UNK     0      13.701  -3.369  -0.189  0.00  0.00           H+0
CONECT    1    2    3   13   14                                             
CONECT    2    1    4   15   16                                             
CONECT    3    1   10   17   18                                             
CONECT    4    2    5    7   19                                             
CONECT    5    4   11   12                                                  
CONECT    6    8    9   10                                                  
CONECT    7    4   20   21                                                  
CONECT    8    6   22   23                                                  
CONECT    9    6   24   25                                                  
CONECT   10    3    6                                                       
CONECT   11    5                                                            
CONECT   12    5   26                                                       
CONECT   13    1                                                            
CONECT   14    1                                                            
CONECT   15    2                                                            
CONECT   16    2                                                            
CONECT   17    3                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20    7                                                            
CONECT   21    7                                                            
CONECT   22    8                                                            
CONECT   23    8                                                            
CONECT   24    9                                                            
CONECT   25    9                                                            
CONECT   26   12                                                            
CONECT   27   28   29   37   38                                             
CONECT   28   27   30   39   40                                             
CONECT   29   27   31   32   41                                             
CONECT   30   28   33   34                                                  
CONECT   31   29   35   36                                                  
CONECT   32   29   42   43                                                  
CONECT   33   30                                                            
CONECT   34   30   44                                                       
CONECT   35   31                                                            
CONECT   36   31   45                                                       
CONECT   37   27                                                            
CONECT   38   27                                                            
CONECT   39   28                                                            
CONECT   40   28                                                            
CONECT   41   29                                                            
CONECT   42   32                                                            
CONECT   43   32                                                            
CONECT   44   34                                                            
CONECT   45   36                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   86    0
END

COMPND    NP0002648
HETATM    1  N1  UNL     1       3.688   0.536   0.712  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.379  -0.254  -0.415  1.00  0.00           C  
HETATM    3  N2  UNL     1       4.392  -0.815  -1.234  1.00  0.00           N  
HETATM    4  N3  UNL     1       2.157  -0.477  -0.718  1.00  0.00           N  
HETATM    5  C2  UNL     1       1.113   0.088   0.108  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.222  -0.320  -0.462  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.290   0.300   0.441  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.632  -0.119  -0.143  1.00  0.00           C  
HETATM    9  N4  UNL     1      -2.711   0.386  -1.481  1.00  0.00           N  
HETATM   10  C6  UNL     1      -3.762   0.313   0.715  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.672   1.043   0.280  1.00  0.00           O  
HETATM   12  O2  UNL     1      -3.800  -0.106   2.023  1.00  0.00           O  
HETATM   13  N5  UNL     1      -1.693  -1.293   0.466  1.00  0.00           N  
HETATM   14  C7  UNL     1      -1.150  -0.270  -0.427  1.00  0.00           C  
HETATM   15  C8  UNL     1       0.227   0.164   0.026  1.00  0.00           C  
HETATM   16  C9  UNL     1       1.210  -0.960   0.050  1.00  0.00           C  
HETATM   17  C10 UNL     1       2.530  -0.462   0.500  1.00  0.00           C  
HETATM   18  O3  UNL     1       3.472  -1.299   0.574  1.00  0.00           O  
HETATM   19  O4  UNL     1       2.660   0.865   0.810  1.00  0.00           O  
HETATM   20  C11 UNL     1      -2.025   0.926  -0.369  1.00  0.00           C  
HETATM   21  O5  UNL     1      -3.045   0.961   0.357  1.00  0.00           O  
HETATM   22  O6  UNL     1      -1.718   2.040  -1.133  1.00  0.00           O  
HETATM   23  H1  UNL     1       4.684   0.723   0.954  1.00  0.00           H  
HETATM   24  H2  UNL     1       2.969   0.949   1.328  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.641  -0.448  -2.175  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.900  -1.646  -0.840  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.230   1.191   0.151  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.197  -0.314   1.147  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.269  -1.430  -0.405  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.334   0.012  -1.499  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.207   1.390   0.374  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.186  -0.070   1.477  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.600  -1.238  -0.193  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.493  -0.105  -1.965  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.774   1.416  -1.501  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.399  -1.004   2.293  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.483  -1.745  -0.066  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.059  -0.833   1.313  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.160  -0.647  -1.467  1.00  0.00           H  
HETATM   40  H18 UNL     1       0.101   0.629   1.017  1.00  0.00           H  
HETATM   41  H19 UNL     1       0.536   0.984  -0.661  1.00  0.00           H  
HETATM   42  H20 UNL     1       0.874  -1.680   0.853  1.00  0.00           H  
HETATM   43  H21 UNL     1       1.262  -1.531  -0.885  1.00  0.00           H  
HETATM   44  H22 UNL     1       3.476   1.429   0.686  1.00  0.00           H  
HETATM   45  H23 UNL     1      -1.014   2.722  -0.877  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3    4    4
CONECT    3   25   26
CONECT    4    5
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   10   33
CONECT    9   34   35
CONECT   10   11   11   12
CONECT   12   36
CONECT   13   14   37   38
CONECT   14   15   20   39
CONECT   15   16   40   41
CONECT   16   17   42   43
CONECT   17   18   18   19
CONECT   19   44
CONECT   20   21   21   22
CONECT   22   45
END

NP0002648
     RDKit          3D

45 43  0  0  0  0  0  0  0  0999 V2000
    3.6884    0.5357    0.7123 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787   -0.2542   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917   -0.8151   -1.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -0.4775   -0.7176 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132    0.0882    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -0.3199   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896    0.2996    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317   -0.1186   -0.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7112    0.3856   -1.4809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617    0.3132    0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716    1.0427    0.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -0.1057    2.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932   -1.2934    0.4655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -0.2696   -0.4268 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2269    0.1638    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -0.9602    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -0.4618    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -1.2987    0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596    0.8654    0.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250    0.9258   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450    0.9615    0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    2.0401   -1.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    0.7235    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691    0.9493    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410   -0.4480   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996   -1.6456   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    1.1908    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -0.3144    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -1.4302   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340    0.0117   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067    1.3896    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -0.0696    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -1.2377   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926   -0.1050   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    1.4161   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988   -1.0043    2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -1.7453   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591   -0.8332    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601   -0.6468   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    0.6285    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    0.9840   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736   -1.6802    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -1.5312   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760    1.4289    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    2.7224   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  6
  9 34  1  0
  9 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  6
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 19 44  1  0
 22 45  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2R)-2-Aminopentanedioate; (2S)-2-amino-5-carbamimidamidopentanoate	Generator

Chemical Formula

C₁₁H₂₃N₅O₆

Average Mass

321.3340 Da

Monoisotopic Mass

321.16483 Da

IUPAC Name

(2R)-2-aminopentanedioic acid; (2S)-2-amino-5-[(diaminomethylidene)amino]pentanoic acid

Traditional Name

D-glutamic acid; L-arg

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])[H])C(=O)O[H].[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]

InChI Identifier

InChI=1S/C6H14N4O2.C5H9NO4/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)/t4-;3-/m01/s1

InChI Key

RVEWUBJVAHOGKA-JMGQSLMSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3.9	ALOGPS
logP	-3.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	2.41	ChemAxon
pKa (Strongest Basic)	11.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.72 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	43.63 m³·mol⁻¹	ChemAxon
Polarizability	17.92 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58830811

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for L-Arginine L-Glutamate (NP0002648)

MOL for NP0002648 (L-Arginine L-Glutamate)

3D MOL for NP0002648 (L-Arginine L-Glutamate)

3D SDF for NP0002648 (L-Arginine L-Glutamate)

3D-SDF for NP0002648 (L-Arginine L-Glutamate)

PDB for NP0002648 (L-Arginine L-Glutamate)

3D PDB for NP0002648 (L-Arginine L-Glutamate)

SMILES for NP0002648 (L-Arginine L-Glutamate)

INCHI for NP0002648 (L-Arginine L-Glutamate)

Structure for NP0002648 (L-Arginine L-Glutamate)

3D Structure for NP0002648 (L-Arginine L-Glutamate)