NP-MRD: Showing NP-Card for 2-({2-amino-1,3-dihydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propylidene}amino)-3-hydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid (NP0184825)

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Record Information

Version

1.0

Created at

2022-09-04 00:03:18 UTC

Updated at

2022-09-04 00:03:18 UTC

NP-MRD ID

NP0184825

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({2-amino-1,3-dihydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propylidene}amino)-3-hydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid

Description

Clavamycin A belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. 2-({2-amino-1,3-dihydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propylidene}amino)-3-hydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid is found in Streptomyces hygroscopicus. It was first documented in 2022 (PMID: 36051722). Based on a literature review a significant number of articles have been published on Clavamycin A (PMID: 36050584) (PMID: 36044365) (PMID: 36043368) (PMID: 36038174).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042202032D          

 29 32  0  0  1  0            999 V2000
    2.7719    2.7737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    2.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    1.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4844    2.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469    2.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469   -0.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4844    0.6303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9693    1.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7539    1.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5789    1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1623    1.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5789    0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7539    0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693   -0.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    0.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.3448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4620    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.0122    0.0000 O   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  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  1  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  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 20  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.4476    2.1393   -0.8156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    1.3389    0.2195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7140    0.5111   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -0.4236   -1.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    0.6208    0.2180 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -0.2541   -0.3270 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7298    0.1303   -1.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535   -0.5497   -2.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    1.3264   -2.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629   -0.0261    0.5783 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2508   -0.4219    1.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226   -0.9400    0.3434 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7739   -0.5940   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -0.5851   -0.3321 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4939   -0.4489   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078   -0.5057   -0.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1706   -0.2151    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282   -1.1512    1.0098 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7690   -0.7764    1.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    0.5548    0.9653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8139    1.4247    1.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970   -0.4401    0.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6306   -1.1344    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8604   -0.5898    0.5212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2208   -0.3090    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2682   -0.4272    0.9279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7894    0.1463   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5414    0.5206   -0.3706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3279    0.1173   -0.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    3.0126   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098    1.5702   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871    2.0850    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -1.3691   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586   -1.3079   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409    2.2202   -2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    0.9992    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -1.3115    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095   -1.9778    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012    0.3723   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117   -1.3771   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8449    0.8427    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9147   -0.5858    2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254   -2.1909    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    0.0107    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517    2.3602    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864   -1.2054   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5204   -0.8397    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -2.2326    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7285   -0.6639   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4023    1.0327   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5965    1.5177    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 28  1  0
 28 27  1  0
 27 25  1  0
 25 26  2  0
 28 29  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 18  1  0
 18 17  1  0
 17 15  1  0
 15 16  2  0
 18 19  1  0
  6  7  1  0
  7  9  1  0
  7  8  2  0
 29 22  1  0
 19 12  1  0
 25 24  1  0
 15 14  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  1
 20 44  1  1
 21 45  1  0
 22 46  1  6
 23 47  1  0
 23 48  1  0
 28 51  1  1
 27 49  1  0
 27 50  1  0
  4 33  1  0
  6 34  1  6
 10 36  1  1
 11 37  1  0
 12 38  1  6
 13 39  1  0
 13 40  1  0
 18 43  1  6
 17 41  1  0
 17 42  1  0
  9 35  1  0
M  END


  Mrv1652309042202032D          

 29 32  0  0  1  0            999 V2000
    2.7719    2.7737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    2.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    1.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4844    2.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469    2.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469   -0.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4844    0.6303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9693    1.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7539    1.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5789    1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1623    1.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5789    0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7539    0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693   -0.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    0.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.3448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4620    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.0122    0.0000 O   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  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  1  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  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 20  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184825

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(C(O)[C@H]1CN2C(CC2=O)O1)C(O)=NC(C(O)[C@H]1CN2C(CC2=O)O1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N4O9/c17-11(13(23)5-3-19-7(21)1-9(19)28-5)15(25)18-12(16(26)27)14(24)6-4-20-8(22)2-10(20)29-6/h5-6,9-14,23-24H,1-4,17H2,(H,18,25)(H,26,27)/t5-,6-,9?,10?,11?,12?,13?,14?/m1/s1

> <INCHI_KEY>
SAFJOTXIKNUGOJ-AXQOOSFKSA-N

> <FORMULA>
C16H22N4O9

> <MOLECULAR_WEIGHT>
414.371

> <EXACT_MASS>
414.138678304

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.165819632893474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-amino-1,3-dihydroxy-3-[(3R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propylidene}amino)-3-hydroxy-3-[(3R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid

> <JCHEM_LOGP>
-6.005526477806218

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.6258713269892855

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.545911059948073

> <JCHEM_PKA_STRONGEST_BASIC>
8.688362556764401

> <JCHEM_POLAR_SURFACE_AREA>
195.45

> <JCHEM_REFRACTIVITY>
88.57

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-amino-1,3-dihydroxy-3-[(3R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propylidene}amino)-3-hydroxy-3-[(3R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  N   UNK     0       5.174   5.178   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.944   3.844   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.484   3.844   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.254   5.178   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       8.254   2.510   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.794   2.510   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.564   3.844   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.104   3.844   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.794   5.178   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.564   1.177   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.794  -0.157   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.104   1.177   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.009   2.422   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      14.474   1.947   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      16.014   1.947   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.103   3.036   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.014   0.407   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.474   0.407   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.009  -0.069   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.174   2.510   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.944   1.177   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.634   2.510   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.729   1.264   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.264   1.740   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -0.276   1.740   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.365   0.651   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.276   3.280   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.264   3.280   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.729   3.756   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18   12                                                       
CONECT   20    2   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28   22                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₂N₄O₉

Average Mass

414.3710 Da

Monoisotopic Mass

414.13868 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

NC(C(O)[C@H]1CN2C(CC2=O)O1)C(O)=NC(C(O)[C@H]1CN2C(CC2=O)O1)C(O)=O

InChI Identifier

InChI=1S/C16H22N4O9/c17-11(13(23)5-3-19-7(21)1-9(19)28-5)15(25)18-12(16(26)27)14(24)6-4-20-8(22)2-10(20)29-6/h5-6,9-14,23-24H,1-4,17H2,(H,18,25)(H,26,27)/t5-,6-,9?,10?,11?,12?,13?,14?/m1/s1

InChI Key

SAFJOTXIKNUGOJ-AXQOOSFKSA-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 hygroscopicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Furanoid amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Clavam
Beta-hydroxy acid
Para-oxazepine
Hydroxy acid
Tertiary carboxylic acid amide
Oxazolidine
Beta-lactam
Amino acid
Secondary alcohol
Lactam
Carboxamide group
Azetidine
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
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

C00017761

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118701176

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wako M, Kono H, Koyama K, Fujimaki T, Furuya N, Haro H: The Anatomical Position of Graf's Standard Plane and Its Relationship With Pelvic Morphology: A Computed Tomography-Based Study. Cureus. 2022 Jul 28;14(7):e27424. doi: 10.7759/cureus.27424. eCollection 2022 Jul. [PubMed:36051722 ]
Jayroe M, Aguilar DR, Porter A, Cima M, Chai S, Hayman K: Transmission Analysis of COVID-19 Outbreaks Associated with Places of Worship, Arkansas, May 2020-December 2020. J Relig Health. 2022 Sep 1. pii: 10.1007/s10943-022-01653-y. doi: 10.1007/s10943-022-01653-y. [PubMed:36050584 ]
Belik AA, Khalyavin DD, Matsushita Y, Yamaura K: Triple A-Site Cation Ordering in the Ferrimagnetic Y2CuGaMn4O12 Perovskite. Inorg Chem. 2022 Sep 12;61(36):14428-14435. doi: 10.1021/acs.inorgchem.2c02343. Epub 2022 Aug 31. [PubMed:36044365 ]
Siwach P, Sikarwar P, Rajput SA, Antharjanam S, Chandiran AK: The effect of halogenated spacer cations on structural symmetry-breaking in 2D halide double perovskites. Chem Commun (Camb). 2022 Aug 31. doi: 10.1039/d2cc02747j. [PubMed:36043368 ]
Abukhadijah HJ, Turk-Adawi KI, Dewart N, Grace SL: Qualitative study measuring the usability of the International Cardiac Rehabilitation Registry. BMJ Open. 2022 Aug 29;12(8):e064255. doi: 10.1136/bmjopen-2022-064255. [PubMed:36038174 ]
LOTUS database [Link]

Showing NP-Card for 2-({2-amino-1,3-dihydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propylidene}amino)-3-hydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid (NP0184825)

MOL for NP0184825 (2-({2-amino-1,3-dihydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propylidene}amino)-3-hydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid)

3D MOL for NP0184825 (2-({2-amino-1,3-dihydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propylidene}amino)-3-hydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid)

3D SDF for NP0184825 (2-({2-amino-1,3-dihydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propylidene}amino)-3-hydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid)

3D-SDF for NP0184825 (2-({2-amino-1,3-dihydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propylidene}amino)-3-hydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid)

PDB for NP0184825 (2-({2-amino-1,3-dihydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propylidene}amino)-3-hydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid)

3D PDB for NP0184825 (2-({2-amino-1,3-dihydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propylidene}amino)-3-hydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid)

SMILES for NP0184825 (2-({2-amino-1,3-dihydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propylidene}amino)-3-hydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid)

INCHI for NP0184825 (2-({2-amino-1,3-dihydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propylidene}amino)-3-hydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid)

Structure for NP0184825 (2-({2-amino-1,3-dihydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propylidene}amino)-3-hydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid)

3D Structure for NP0184825 (2-({2-amino-1,3-dihydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propylidene}amino)-3-hydroxy-3-[(3r)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid)