NP-MRD: Showing NP-Card for n-{2-hydroxy-1-[4-(4-methoxy-2-oxo-5h-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl}-2-(nitrosomethylidene)-3h-1,3-thiazole-4-carboximidic acid (NP0242128)

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Record Information

Version

2.0

Created at

2022-09-07 02:22:40 UTC

Updated at

2022-09-07 02:22:40 UTC

NP-MRD ID

NP0242128

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{2-hydroxy-1-[4-(4-methoxy-2-oxo-5h-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl}-2-(nitrosomethylidene)-3h-1,3-thiazole-4-carboximidic acid

Description

N-{2-hydroxy-1-[4-(4-methoxy-2-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl}-2-(nitrosomethylidene)-2,3-dihydro-1,3-thiazole-4-carboximidic acid belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. n-{2-hydroxy-1-[4-(4-methoxy-2-oxo-5h-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl}-2-(nitrosomethylidene)-3h-1,3-thiazole-4-carboximidic acid is found in Myxococcus xanthus. Based on a literature review very few articles have been published on N-{2-hydroxy-1-[4-(4-methoxy-2-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl}-2-(nitrosomethylidene)-2,3-dihydro-1,3-thiazole-4-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204222D          

 29 31  0  0  0  0            999 V2000
   -1.1191   -3.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335   -4.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335   -5.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -5.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -6.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361   -6.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460   -6.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310   -6.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -6.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954   -7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -7.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -8.6922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559   -9.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -9.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120  -10.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835  -10.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143  -10.3868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9858  -11.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704  -11.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727  -11.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658  -11.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533  -12.2887    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053  -12.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338  -13.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509  -13.9637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639  -13.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590  -12.5663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079   -8.4147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -5.4945    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 14  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  2  0  0  0  0
 23 27  1  0  0  0  0
 20 27  1  0  0  0  0
 13 28  2  0  0  0  0
 10 28  1  0  0  0  0
  7 29  1  0  0  0  0
  3 29  1  0  0  0  0
M  END

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -5.8882    3.3928    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1119    2.4374   -0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511    1.5642   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101    1.8481   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254    0.7050   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655    0.6702   -1.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862   -0.3362   -0.4225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707   -1.6667   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684   -2.4175    0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -2.2120   -0.6663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6158   -3.4876    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -2.8024    1.0676 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -1.4182   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -0.5979   -0.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1861    0.5034   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -0.1138   -2.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938   -1.4698   -0.2629 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   -1.6619   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395   -2.9438   -0.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706   -0.7393    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221   -1.1095    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8932    0.2389    0.8592 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004    1.3142    1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123    2.5432    1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720    3.1029    2.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8124    2.4073    2.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915    0.5383    0.7418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -1.3512   -0.7865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381    0.1855    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7907    3.9986    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6334    2.8416    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307    4.0359    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682    2.8288   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -2.5999   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -4.2986   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060   -3.7997    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267   -0.1354    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    1.1993   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654    1.0222   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825   -0.7302   -2.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780   -3.2290   -1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3750   -2.0262   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    3.1268    1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113    0.9671    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054    0.1404    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776   -0.4653   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7 29  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 28  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 27  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 29  3  1  0
 28 10  1  0
 27 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
 29 45  1  0
 29 46  1  0
 10 34  1  6
 11 35  1  0
 11 36  1  0
 14 37  1  1
 15 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 21 42  1  0
 27 44  1  0
 24 43  1  0
M  END


  Mrv1652309072204222D          

 29 31  0  0  0  0            999 V2000
   -1.1191   -3.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335   -4.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335   -5.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -5.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -6.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361   -6.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460   -6.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310   -6.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -6.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954   -7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -7.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -8.6922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559   -9.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -9.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120  -10.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835  -10.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143  -10.3868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9858  -11.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704  -11.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727  -11.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658  -11.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533  -12.2887    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053  -12.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338  -13.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509  -13.9637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639  -13.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590  -12.5663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079   -8.4147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -5.4945    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 14  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  2  0  0  0  0
 23 27  1  0  0  0  0
 20 27  1  0  0  0  0
 13 28  2  0  0  0  0
 10 28  1  0  0  0  0
  7 29  1  0  0  0  0
  3 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242128

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)N(C1)C(=O)C1CSC(=N1)C(CO)N=C(O)C1=CSC(N1)=CN=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N5O6S2/c1-27-8-2-13(23)21(4-8)16(25)11-7-29-15(20-11)9(5-22)19-14(24)10-6-28-12(18-10)3-17-26/h2-3,6,9,11,18,22H,4-5,7H2,1H3,(H,19,24)

> <INCHI_KEY>
NZGOIHZOTAJJCD-UHFFFAOYSA-N

> <FORMULA>
C16H17N5O6S2

> <MOLECULAR_WEIGHT>
439.46

> <EXACT_MASS>
439.062025635

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
41.68464434611117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-hydroxy-1-[4-(4-methoxy-2-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl}-2-(nitrosomethylidene)-2,3-dihydro-1,3-thiazole-4-carboximidic acid

> <JCHEM_LOGP>
-1.2804117210000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.320191013041697

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.991174134104312

> <JCHEM_PKA_STRONGEST_BASIC>
1.3600776470823788

> <JCHEM_POLAR_SURFACE_AREA>
153.25

> <JCHEM_REFRACTIVITY>
117.1614

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-hydroxy-1-[4-(4-methoxy-2-oxo-5H-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl}-2-(nitrosomethylidene)-3H-1,3-thiazole-4-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.089  -7.041   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.423  -7.811   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.423  -9.351   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.177 -10.256   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.653 -11.721   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.747 -12.967   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -4.193 -11.721   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -5.098 -12.967   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.629 -12.806   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.471 -14.374   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.965 -14.694   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      -2.804 -16.225   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      -4.211 -16.852   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.531 -18.358   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.996 -18.834   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.316 -20.340   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -3.387 -19.389   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -3.707 -20.895   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.172 -21.371   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.562 -21.925   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.056 -21.605   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0      -0.286 -22.939   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0      -1.317 -24.083   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.996 -25.590   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       0.468 -26.066   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       1.613 -25.035   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -2.723 -23.457   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      -5.241 -15.707   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -4.668 -10.256   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   29                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   28                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   23   20                                                       
CONECT   28   13   10                                                       
CONECT   29    7    3                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Value	Source
N-{2-hydroxy-1-[4-(4-methoxy-2-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl}-2-(nitrosomethylidene)-2,3-dihydro-1,3-thiazole-4-carboximidate	Generator

Chemical Formula

C₁₆H₁₇N₅O₆S₂

Average Mass

439.4600 Da

Monoisotopic Mass

439.06203 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)N(C1)C(=O)C1CSC(=N1)C(CO)N=C(O)C1=CSC(N1)=CN=O

InChI Identifier

InChI=1S/C16H17N5O6S2/c1-27-8-2-13(23)21(4-8)16(25)11-7-29-15(20-11)9(5-22)19-14(24)10-6-28-12(18-10)3-17-26/h2-3,6,9,11,18,22H,4-5,7H2,1H3,(H,19,24)

InChI Key

NZGOIHZOTAJJCD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Myxococcus xanthus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Thiazolecarboxamide
Thiazolecarboxylic acid or derivatives
Carboxylic acid imide, n-substituted
Vinylogous thioester
Carboxylic acid imide
Dicarboximide
Pyrroline
Thiazole
Meta-thiazoline
Vinylogous ester
Thioenolether
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
C-nitroso compound
Enamine
Organic nitroso compound
Organic nitrogen compound
Carbonyl group
Alcohol
Organonitrogen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Amine
Organic oxygen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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

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

4576669

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5464477

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{2-hydroxy-1-[4-(4-methoxy-2-oxo-5h-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl}-2-(nitrosomethylidene)-3h-1,3-thiazole-4-carboximidic acid (NP0242128)

MOL for NP0242128 (n-{2-hydroxy-1-[4-(4-methoxy-2-oxo-5h-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl}-2-(nitrosomethylidene)-3h-1,3-thiazole-4-carboximidic acid)

3D MOL for NP0242128 (n-{2-hydroxy-1-[4-(4-methoxy-2-oxo-5h-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl}-2-(nitrosomethylidene)-3h-1,3-thiazole-4-carboximidic acid)

3D SDF for NP0242128 (n-{2-hydroxy-1-[4-(4-methoxy-2-oxo-5h-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl}-2-(nitrosomethylidene)-3h-1,3-thiazole-4-carboximidic acid)

3D-SDF for NP0242128 (n-{2-hydroxy-1-[4-(4-methoxy-2-oxo-5h-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl}-2-(nitrosomethylidene)-3h-1,3-thiazole-4-carboximidic acid)

PDB for NP0242128 (n-{2-hydroxy-1-[4-(4-methoxy-2-oxo-5h-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl}-2-(nitrosomethylidene)-3h-1,3-thiazole-4-carboximidic acid)

3D PDB for NP0242128 (n-{2-hydroxy-1-[4-(4-methoxy-2-oxo-5h-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl}-2-(nitrosomethylidene)-3h-1,3-thiazole-4-carboximidic acid)

SMILES for NP0242128 (n-{2-hydroxy-1-[4-(4-methoxy-2-oxo-5h-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl}-2-(nitrosomethylidene)-3h-1,3-thiazole-4-carboximidic acid)

INCHI for NP0242128 (n-{2-hydroxy-1-[4-(4-methoxy-2-oxo-5h-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl}-2-(nitrosomethylidene)-3h-1,3-thiazole-4-carboximidic acid)

Structure for NP0242128 (n-{2-hydroxy-1-[4-(4-methoxy-2-oxo-5h-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl}-2-(nitrosomethylidene)-3h-1,3-thiazole-4-carboximidic acid)

3D Structure for NP0242128 (n-{2-hydroxy-1-[4-(4-methoxy-2-oxo-5h-pyrrole-1-carbonyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl}-2-(nitrosomethylidene)-3h-1,3-thiazole-4-carboximidic acid)