NP-MRD: Showing NP-Card for (7r)-6-hydroxy-7-[(1-hydroxy-2-sulfamoylethylidene)amino]-4-(c-hydroxycarbonimidoyl)-2-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyridine-7-carboxylic acid (NP0236724)

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Record Information

Version

2.0

Created at

2022-09-06 19:41:45 UTC

Updated at

2022-09-06 19:41:46 UTC

NP-MRD ID

NP0236724

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7r)-6-hydroxy-7-[(1-hydroxy-2-sulfamoylethylidene)amino]-4-(c-hydroxycarbonimidoyl)-2-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyridine-7-carboxylic acid

Description

(7R)-6-hydroxy-7-[(1-hydroxy-2-sulfamoylethylidene)amino]-4-(C-hydroxycarbonimidoyl)-2-methyl-1H,2H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyridine-7-carboxylic acid belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. (7r)-6-hydroxy-7-[(1-hydroxy-2-sulfamoylethylidene)amino]-4-(c-hydroxycarbonimidoyl)-2-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyridine-7-carboxylic acid is found in Streptomyces sioyaensis. Based on a literature review very few articles have been published on (7R)-6-hydroxy-7-[(1-hydroxy-2-sulfamoylethylidene)amino]-4-(C-hydroxycarbonimidoyl)-2-methyl-1H,2H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyridine-7-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062221412D          

 25 26  0  0  1  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4743    2.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    3.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    2.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    3.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    4.4514    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    5.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    4.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    3.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    3.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    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
  4  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
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
 12 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 12 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
M  END

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
   -5.2485    0.5293    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -0.4299    1.8382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -0.9362    1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622   -2.3375    1.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.1115    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466    1.1966    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    1.9847    0.3089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408    3.3142    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508    1.3737   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    0.1000   -0.1725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5884   -0.8089    0.3689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8908   -1.7682   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874   -2.0776   -1.2435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4174   -2.5470   -2.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -0.7525   -1.1026 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5998   -1.0054   -0.5506 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -0.1295   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    1.2096   -0.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -0.5429    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502    0.3755    1.6444 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.6745   -0.1642    2.2509 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    0.0468    2.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    1.8415    1.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396   -0.2361   -2.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601    0.0176   -3.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856   -0.0256   -2.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380   -2.9247    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8345    1.6988    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644    3.2809    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    3.9174    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    3.8630    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    2.0716   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337    1.2536   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    0.3728    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -1.4363    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -1.2953   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234   -2.6717   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451   -2.8448   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595   -2.8261   -2.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802    1.5764   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513   -1.6237    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -0.2606   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    0.0518    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8850    0.3831    3.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -0.7026   -3.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  1
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
 15 24  1  0
 24 26  1  0
 24 25  2  0
 11  5  1  0
  5  6  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  6  7  1  0
 15 10  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  1
 11 35  1  1
 12 36  1  0
 12 37  1  0
 13 38  1  1
 14 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 26 45  1  0
  6 28  1  0
  4 27  1  0
  2  1  1  0
M  END


  Mrv1652309062221412D          

 25 26  0  0  1  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4743    2.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    3.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    2.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    3.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    4.4514    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    5.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    4.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    3.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    3.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    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
  4  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
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
 12 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 12 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0236724

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CC2C(CC(O)[C@@]2(N=C(O)CS(N)(=O)=O)C(O)=O)C(=C1)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N4O7S/c1-17-3-7(11(14)20)6-2-9(18)13(12(21)22,8(6)4-17)16-10(19)5-25(15,23)24/h3,6,8-9,18H,2,4-5H2,1H3,(H2,14,20)(H,16,19)(H,21,22)(H2,15,23,24)/t6?,8?,9?,13-/m1/s1

> <INCHI_KEY>
VZRFZUPFQKSXPV-VZZGELKGSA-N

> <FORMULA>
C13H20N4O7S

> <MOLECULAR_WEIGHT>
376.38

> <EXACT_MASS>
376.105270174

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.02501748561567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R)-6-hydroxy-7-[(1-hydroxy-2-sulfamoylethylidene)amino]-4-(C-hydroxycarbonimidoyl)-2-methyl-1H,2H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyridine-7-carboxylic acid

> <JCHEM_LOGP>
-8.01929819850228

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.7517372971683236

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7261236518418741

> <JCHEM_PKA_STRONGEST_BASIC>
11.849354540049005

> <JCHEM_POLAR_SURFACE_AREA>
197.6

> <JCHEM_REFRACTIVITY>
95.35899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(7R)-6-hydroxy-7-[(1-hydroxy-2-sulfamoylethylidene)amino]-4-(C-hydroxycarbonimidoyl)-2-methyl-1H,4aH,5H,6H,7aH-cyclopenta[c]pyridine-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924  -0.237   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.258  -1.007   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       3.590  -1.007   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.320   2.843   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.752   5.496   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.284   5.657   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.529   4.751   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.910   7.063   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0       4.005   8.309   0.000  0.00  0.00           S+0
HETATM   18  N   UNK     0       3.100   9.555   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       5.251   9.214   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.759   7.404   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.792   4.859   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.542   4.089   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.792   6.399   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   21   24                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   12   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   12    8   25                                                  
CONECT   25   24    2                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Value	Source
(7R)-6-Hydroxy-7-[(1-hydroxy-2-sulfamoylethylidene)amino]-4-(C-hydroxycarbonimidoyl)-2-methyl-1H,2H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyridine-7-carboxylate	Generator
(7R)-6-Hydroxy-7-[(1-hydroxy-2-sulphamoylethylidene)amino]-4-(C-hydroxycarbonimidoyl)-2-methyl-1H,2H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyridine-7-carboxylate	Generator
(7R)-6-Hydroxy-7-[(1-hydroxy-2-sulphamoylethylidene)amino]-4-(C-hydroxycarbonimidoyl)-2-methyl-1H,2H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyridine-7-carboxylic acid	Generator

Chemical Formula

C₁₃H₂₀N₄O₇S

Average Mass

376.3800 Da

Monoisotopic Mass

376.10527 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN1CC2C(CC(O)[C@@]2(N=C(O)CS(N)(=O)=O)C(O)=O)C(=C1)C(O)=N

InChI Identifier

InChI=1S/C13H20N4O7S/c1-17-3-7(11(14)20)6-2-9(18)13(12(21)22,8(6)4-17)16-10(19)5-25(15,23)24/h3,6,8-9,18H,2,4-5H2,1H3,(H2,14,20)(H,16,19)(H,21,22)(H2,15,23,24)/t6?,8?,9?,13-/m1/s1

InChI Key

VZRFZUPFQKSXPV-VZZGELKGSA-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
Streptomyces sioyaensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-L-alpha-amino acids

Alternative Parents

Substituents

N-acyl-l-alpha-amino acid
Beta-hydroxy acid
Tetrahydropyridine
Hydroxy acid
Organic sulfonic acid amide
Organosulfonic acid amide
Cyclic alcohol
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Vinylogous amide
Aminosulfonyl compound
Amino acid
Carboxamide group
Primary carboxylic acid amide
Secondary alcohol
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid
Allylamine
Organoheterocyclic compound
Azacycle
Enamine
Monocarboxylic acid or derivatives
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Amine
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

5143793

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6711682

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7r)-6-hydroxy-7-[(1-hydroxy-2-sulfamoylethylidene)amino]-4-(c-hydroxycarbonimidoyl)-2-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyridine-7-carboxylic acid (NP0236724)

MOL for NP0236724 ((7r)-6-hydroxy-7-[(1-hydroxy-2-sulfamoylethylidene)amino]-4-(c-hydroxycarbonimidoyl)-2-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyridine-7-carboxylic acid)

3D MOL for NP0236724 ((7r)-6-hydroxy-7-[(1-hydroxy-2-sulfamoylethylidene)amino]-4-(c-hydroxycarbonimidoyl)-2-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyridine-7-carboxylic acid)

3D SDF for NP0236724 ((7r)-6-hydroxy-7-[(1-hydroxy-2-sulfamoylethylidene)amino]-4-(c-hydroxycarbonimidoyl)-2-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyridine-7-carboxylic acid)

3D-SDF for NP0236724 ((7r)-6-hydroxy-7-[(1-hydroxy-2-sulfamoylethylidene)amino]-4-(c-hydroxycarbonimidoyl)-2-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyridine-7-carboxylic acid)

PDB for NP0236724 ((7r)-6-hydroxy-7-[(1-hydroxy-2-sulfamoylethylidene)amino]-4-(c-hydroxycarbonimidoyl)-2-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyridine-7-carboxylic acid)

3D PDB for NP0236724 ((7r)-6-hydroxy-7-[(1-hydroxy-2-sulfamoylethylidene)amino]-4-(c-hydroxycarbonimidoyl)-2-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyridine-7-carboxylic acid)

SMILES for NP0236724 ((7r)-6-hydroxy-7-[(1-hydroxy-2-sulfamoylethylidene)amino]-4-(c-hydroxycarbonimidoyl)-2-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyridine-7-carboxylic acid)

INCHI for NP0236724 ((7r)-6-hydroxy-7-[(1-hydroxy-2-sulfamoylethylidene)amino]-4-(c-hydroxycarbonimidoyl)-2-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyridine-7-carboxylic acid)

Structure for NP0236724 ((7r)-6-hydroxy-7-[(1-hydroxy-2-sulfamoylethylidene)amino]-4-(c-hydroxycarbonimidoyl)-2-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyridine-7-carboxylic acid)

3D Structure for NP0236724 ((7r)-6-hydroxy-7-[(1-hydroxy-2-sulfamoylethylidene)amino]-4-(c-hydroxycarbonimidoyl)-2-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyridine-7-carboxylic acid)