NP-MRD: Showing NP-Card for Streptomyceamide B (NP0006819)

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Record Information

Version

2.0

Created at

2020-12-09 03:44:41 UTC

Updated at

2021-07-15 16:55:53 UTC

NP-MRD ID

NP0006819

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Streptomyceamide B

Provided By

NPAtlas

Description

Streptomyceamide B belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Streptomyceamide B is found in Streptomyces. It was first documented in 2006 (PMID: 17193270). Based on a literature review very few articles have been published on Streptomyceamide B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118353D          

 31 32  0  0  0  0            999 V2000
    3.7216   -1.5705   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -1.0975   -0.5603 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4937   -1.9738    0.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -1.9583    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -2.8177    1.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.0937    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -1.7723    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -1.1784    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    0.0935    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    0.7919    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350    2.0771   -0.5034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    2.8470   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7392    2.5078   -0.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140    0.1584    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663    1.0985   -0.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    1.0913   -0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    1.9351   -1.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    0.3244   -0.0688 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4661    1.0201   -0.3381 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.4009   -0.7711   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -2.4706   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394   -1.8588    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -1.1797   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -2.7469    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682   -1.7198    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781    0.5021    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454    2.5077   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    3.8461   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784    0.2763    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321    1.2451   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305    1.8870    0.2253 H   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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18  2  1  0  0  0  0
 14  6  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  6  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 18 29  1  1  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END

     RDKit          3D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7216   -1.5705   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -1.0975   -0.5603 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4937   -1.9738    0.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -1.9583    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -2.8177    1.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.0937    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -1.7723    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -1.1784    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    0.0935    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    0.7919    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350    2.0771   -0.5034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    2.8470   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7392    2.5078   -0.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140    0.1584    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663    1.0985   -0.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    1.0913   -0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    1.9351   -1.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    0.3244   -0.0688 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4661    1.0201   -0.3381 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -0.7711   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -2.4706   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394   -1.8588    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -1.1797   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -2.7469    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682   -1.7198    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781    0.5021    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454    2.5077   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    3.8461   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784    0.2763    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321    1.2451   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305    1.8870    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 10 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18  2  1  0
 14  6  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  6
  7 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 18 29  1  1
 19 30  1  0
 19 31  1  0
M  END


  Mrv1652306242118353D          

 31 32  0  0  0  0            999 V2000
    3.7216   -1.5705   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -1.0975   -0.5603 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4937   -1.9738    0.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -1.9583    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -2.8177    1.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.0937    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -1.7723    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -1.1784    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    0.0935    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    0.7919    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350    2.0771   -0.5034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    2.8470   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7392    2.5078   -0.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140    0.1584    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663    1.0985   -0.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    1.0913   -0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    1.9351   -1.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    0.3244   -0.0688 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4661    1.0201   -0.3381 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.4009   -0.7711   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -2.4706   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394   -1.8588    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -1.1797   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -2.7469    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682   -1.7198    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781    0.5021    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454    2.5077   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    3.8461   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784    0.2763    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321    1.2451   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305    1.8870    0.2253 H   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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18  2  1  0  0  0  0
 14  6  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  6  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 18 29  1  1  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006819

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])[C@@]1([H])C(=O)OC2=C(N([H])C([H])=O)C([H])=C([H])C([H])=C2C(=O)O[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O5/c1-6-9(13)12(17)19-10-7(11(16)18-6)3-2-4-8(10)14-5-15/h2-6,9H,13H2,1H3,(H,14,15)/t6-,9-/m1/s1

> <INCHI_KEY>
KXDYKUVJWWWXKR-HZGVNTEJSA-N

> <FORMULA>
C12H12N2O5

> <MOLECULAR_WEIGHT>
264.237

> <EXACT_MASS>
264.074621494

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.37782214951837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3R,4R)-3-amino-4-methyl-2,6-dioxo-2,3,4,6-tetrahydro-1,5-benzodioxocin-10-yl]formamide

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.7558719399999998

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.720449255895225

> <JCHEM_PKA_STRONGEST_BASIC>
6.402646850060903

> <JCHEM_POLAR_SURFACE_AREA>
107.71999999999998

> <JCHEM_REFRACTIVITY>
65.14300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R,4R)-3-amino-4-methyl-2,6-dioxo-3,4-dihydro-1,5-benzodioxocin-10-yl]formamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7216   -1.5705   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -1.0975   -0.5603 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4937   -1.9738    0.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -1.9583    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -2.8177    1.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.0937    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -1.7723    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -1.1784    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    0.0935    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    0.7919    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350    2.0771   -0.5034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    2.8470   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7392    2.5078   -0.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140    0.1584    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663    1.0985   -0.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    1.0913   -0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    1.9351   -1.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    0.3244   -0.0688 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4661    1.0201   -0.3381 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -0.7711   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -2.4706   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394   -1.8588    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -1.1797   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -2.7469    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682   -1.7198    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781    0.5021    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454    2.5077   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    3.8461   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784    0.2763    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321    1.2451   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305    1.8870    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 10 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18  2  1  0
 14  6  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  6
  7 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 18 29  1  1
 19 30  1  0
 19 31  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.722  -1.571  -0.470  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.275  -1.097  -0.560  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.494  -1.974   0.231  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.258  -1.958   0.839  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.034  -2.818   1.708  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.923  -1.094   0.673  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.984  -1.772   1.202  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.226  -1.178   1.174  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.401   0.094   0.615  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.365   0.792   0.082  0.00  0.00           C+0
HETATM   11  N   UNK     0      -2.435   2.077  -0.503  0.00  0.00           N+0
HETATM   12  C   UNK     0      -3.606   2.847  -0.628  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.739   2.508  -0.243  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.114   0.158   0.127  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.266   1.099  -0.482  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.110   1.091  -0.664  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.492   1.935  -1.543  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.236   0.324  -0.069  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.466   1.020  -0.338  0.00  0.00           N+0
HETATM   20  H   UNK     0       4.401  -0.771  -0.783  0.00  0.00           H+0
HETATM   21  H   UNK     0       3.891  -2.471  -1.099  0.00  0.00           H+0
HETATM   22  H   UNK     0       3.939  -1.859   0.583  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.974  -1.180  -1.625  0.00  0.00           H+0
HETATM   24  H   UNK     0      -1.808  -2.747   1.621  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.068  -1.720   1.595  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.378   0.502   0.621  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.545   2.508  -0.883  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.572   3.846  -1.101  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.078   0.276   1.044  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.532   1.245  -1.349  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.531   1.887   0.225  0.00  0.00           H+0
CONECT    1    2   20   21   22                                             
CONECT    2    1    3   18   23                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   14                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7    9   25                                                  
CONECT    9    8   10   26                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   27                                                  
CONECT   12   11   13   28                                                  
CONECT   13   12                                                            
CONECT   14   10   15    6                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19    2   29                                             
CONECT   19   18   30   31                                                  
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    2                                                            
CONECT   24    7                                                            
CONECT   25    8                                                            
CONECT   26    9                                                            
CONECT   27   11                                                            
CONECT   28   12                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   19                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

RDKit          3D

31 32  0  0  0  0  0  0  0  0999 V2000
    3.7216   -1.5705   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -1.0975   -0.5603 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4937   -1.9738    0.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -1.9583    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -2.8177    1.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.0937    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -1.7723    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -1.1784    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    0.0935    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    0.7919    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350    2.0771   -0.5034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    2.8470   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7392    2.5078   -0.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140    0.1584    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663    1.0985   -0.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    1.0913   -0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    1.9351   -1.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    0.3244   -0.0688 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4661    1.0201   -0.3381 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -0.7711   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -2.4706   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394   -1.8588    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -1.1797   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -2.7469    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682   -1.7198    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781    0.5021    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454    2.5077   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    3.8461   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784    0.2763    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321    1.2451   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305    1.8870    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 10 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18  2  1  0
 14  6  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  6
  7 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 18 29  1  1
 19 30  1  0
 19 31  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₂H₁₂N₂O₅

Average Mass

264.2370 Da

Monoisotopic Mass

264.07462 Da

IUPAC Name

N-[(3R,4R)-3-amino-4-methyl-2,6-dioxo-2,3,4,6-tetrahydro-1,5-benzodioxocin-10-yl]formamide

Traditional Name

N-[(3R,4R)-3-amino-4-methyl-2,6-dioxo-3,4-dihydro-1,5-benzodioxocin-10-yl]formamide

CAS Registry Number

Not Available

SMILES

C[C@H]1OC(=O)C2=C(OC(=O)[C@@H]1N)C(NC=O)=CC=C2

InChI Identifier

InChI=1S/C12H12N2O5/c1-6-9(13)12(17)19-10-7(11(16)18-6)3-2-4-8(10)14-5-15/h2-6,9H,13H2,1H3,(H,14,15)/t6-,9-/m1/s1

InChI Key

KXDYKUVJWWWXKR-HZGVNTEJSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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	NPAtlas	17193270

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

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 acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Oxocin
N-arylamide
Benzenoid
Carboxamide group
Carboxylic acid ester
Lactone
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carbonyl group
Primary amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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
logP	0.26	ALOGPS
logP	0.76	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.72	ChemAxon
pKa (Strongest Basic)	6.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	107.72 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	65.14 m³·mol⁻¹	ChemAxon
Polarizability	25.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012856

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441235

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91028654

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhao PJ, Li GH, Shen YM: New chemical constituents from the endophyte Streptomyces species LR4612 cultivated on Maytenus hookeri. Chem Biodivers. 2006 Mar;3(3):337-42. doi: 10.1002/cbdv.200690036. [PubMed:17193270 ]

Showing NP-Card for Streptomyceamide B (NP0006819)

MOL for NP0006819 (Streptomyceamide B)

3D MOL for NP0006819 (Streptomyceamide B)

3D SDF for NP0006819 (Streptomyceamide B)

3D-SDF for NP0006819 (Streptomyceamide B)

PDB for NP0006819 (Streptomyceamide B)

3D PDB for NP0006819 (Streptomyceamide B)

SMILES for NP0006819 (Streptomyceamide B)

INCHI for NP0006819 (Streptomyceamide B)

Structure for NP0006819 (Streptomyceamide B)

3D Structure for NP0006819 (Streptomyceamide B)