NP-MRD: Showing NP-Card for RIT-D-2214 (NP0001635)

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Record Information

Version

2.0

Created at

2020-09-23 01:59:34 UTC

Updated at

2021-08-10 02:55:53 UTC

NP-MRD ID

NP0001635

Secondary Accession Numbers

None

Natural Product Identification

Common Name

RIT-D-2214

Provided By

NPAtlas

Description

RIT-D-2214 is found in Sarocladium strictum, Cephalosporium and Cephalosporium acremonium mutant. Based on a literature review very few articles have been published on 6-({2-[(2-amino-2-carboxyethyl)sulfanyl]-1-hydroxyethylidene}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]Heptane-2-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117443D          

 43 44  0  0  0  0            999 V2000
   -5.0981    1.7528    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    0.4089    0.2039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2005   -0.6342    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332    0.4132    0.9021 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388   -0.7810   -0.3617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7825   -0.6408   -0.9066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2859   -0.0319   -0.3429 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.3422    0.5700    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963    0.8338    1.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    1.0774   -0.7780 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9744    1.3545    0.0996 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310   -0.1854    0.6858 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0298    0.1686    1.3872 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6831    1.0379    2.4853 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.9232    0.9518    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3128    0.3989   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107    2.2115    0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    0.0611   -2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    0.5484   -3.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -0.0614   -1.4868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942   -0.0110   -1.1967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7114   -1.3212   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0165   -1.5272   -1.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310   -2.3412   -2.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1145    2.2510   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714    2.4260    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993    1.6741    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299   -1.6096    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252   -0.3239    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2430   -0.7686    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   -1.7872   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   -1.7591   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -0.4782    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    0.3619   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.0626   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -0.6568    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -0.8723   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465   -0.7348    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    1.7693    2.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239    0.4351    3.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0323    2.7070    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311    0.8030   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559   -2.3112   -2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21  2  1  0  0  0  0
 20  5  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  5 31  1  1  0  0  0
  6 32  1  6  0  0  0
  7 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  1  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 17 41  1  0  0  0  0
 21 42  1  6  0  0  0
 24 43  1  0  0  0  0
M  END

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
   -5.0981    1.7528    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    0.4089    0.2039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2005   -0.6342    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332    0.4132    0.9021 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388   -0.7810   -0.3617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7825   -0.6408   -0.9066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2859   -0.0319   -0.3429 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    0.5700    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963    0.8338    1.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    1.0774   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9744    1.3545    0.0996 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310   -0.1854    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0298    0.1686    1.3872 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6831    1.0379    2.4853 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9232    0.9518    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3128    0.3989   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107    2.2115    0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    0.0611   -2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    0.5484   -3.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -0.0614   -1.4868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942   -0.0110   -1.1967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7114   -1.3212   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0165   -1.5272   -1.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310   -2.3412   -2.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1145    2.2510   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714    2.4260    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993    1.6741    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299   -1.6096    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252   -0.3239    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2430   -0.7686    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   -1.7872   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   -1.7591   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -0.4782    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    0.3619   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.0626   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -0.6568    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -0.8723   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465   -0.7348    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    1.7693    2.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239    0.4351    3.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0323    2.7070    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311    0.8030   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559   -2.3112   -2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  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 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21  2  1  0
 20  5  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  1
  6 32  1  6
  7 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  1
 14 39  1  0
 14 40  1  0
 17 41  1  0
 21 42  1  6
 24 43  1  0
M  END


  Mrv1652306242117443D          

 43 44  0  0  0  0            999 V2000
   -5.0981    1.7528    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    0.4089    0.2039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2005   -0.6342    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332    0.4132    0.9021 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388   -0.7810   -0.3617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7825   -0.6408   -0.9066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2859   -0.0319   -0.3429 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.3422    0.5700    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963    0.8338    1.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    1.0774   -0.7780 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9744    1.3545    0.0996 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310   -0.1854    0.6858 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0298    0.1686    1.3872 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6831    1.0379    2.4853 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.9232    0.9518    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3128    0.3989   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107    2.2115    0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    0.0611   -2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    0.5484   -3.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -0.0614   -1.4868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942   -0.0110   -1.1967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7114   -1.3212   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0165   -1.5272   -1.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310   -2.3412   -2.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1145    2.2510   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714    2.4260    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993    1.6741    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299   -1.6096    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252   -0.3239    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2430   -0.7686    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   -1.7872   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   -1.7591   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -0.4782    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    0.3619   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.0626   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -0.6568    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -0.8723   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465   -0.7348    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    1.7693    2.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239    0.4351    3.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0323    2.7070    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311    0.8030   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559   -2.3112   -2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21  2  1  0  0  0  0
 20  5  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  5 31  1  1  0  0  0
  6 32  1  6  0  0  0
  7 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  1  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 17 41  1  0  0  0  0
 21 42  1  6  0  0  0
 24 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])SC([H])([H])C(=O)N([H])[C@]1([H])C(=O)N2[C@]1([H])SC(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N3O6S2/c1-13(2)8(12(21)22)16-9(18)7(10(16)24-13)15-6(17)4-23-3-5(14)11(19)20/h5,7-8,10H,3-4,14H2,1-2H3,(H,15,17)(H,19,20)(H,21,22)/t5-,7+,8-,10+/m0/s1

> <INCHI_KEY>
QDOGMOKSFVXEIZ-UHFFFAOYSA-N

> <FORMULA>
C13H19N3O6S2

> <MOLECULAR_WEIGHT>
377.43

> <EXACT_MASS>
377.071527692

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.93660592558872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6R)-6-(2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-3.899161557620632

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5119577122336825

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7406888673466772

> <JCHEM_PKA_STRONGEST_BASIC>
8.830749190305674

> <JCHEM_POLAR_SURFACE_AREA>
150.03

> <JCHEM_REFRACTIVITY>
86.26899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,6R)-6-(2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
   -5.0981    1.7528    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    0.4089    0.2039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2005   -0.6342    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332    0.4132    0.9021 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388   -0.7810   -0.3617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7825   -0.6408   -0.9066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2859   -0.0319   -0.3429 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    0.5700    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963    0.8338    1.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    1.0774   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9744    1.3545    0.0996 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310   -0.1854    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0298    0.1686    1.3872 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6831    1.0379    2.4853 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9232    0.9518    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3128    0.3989   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107    2.2115    0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    0.0611   -2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    0.5484   -3.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -0.0614   -1.4868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942   -0.0110   -1.1967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7114   -1.3212   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0165   -1.5272   -1.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310   -2.3412   -2.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1145    2.2510   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714    2.4260    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993    1.6741    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299   -1.6096    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252   -0.3239    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2430   -0.7686    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   -1.7872   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   -1.7591   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -0.4782    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    0.3619   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.0626   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -0.6568    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -0.8723   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465   -0.7348    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    1.7693    2.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239    0.4351    3.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0323    2.7070    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311    0.8030   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559   -2.3112   -2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  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 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21  2  1  0
 20  5  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  1
  6 32  1  6
  7 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  1
 14 39  1  0
 14 40  1  0
 17 41  1  0
 21 42  1  6
 24 43  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      -5.098   1.753   0.292  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.468   0.409   0.204  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.200  -0.634   1.020  0.00  0.00           C+0
HETATM    4  S   UNK     0      -2.733   0.413   0.902  0.00  0.00           S+0
HETATM    5  C   UNK     0      -2.139  -0.781  -0.362  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.783  -0.641  -0.907  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.286  -0.032  -0.343  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.342   0.570   0.225  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.696   0.834   1.393  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.448   1.077  -0.778  0.00  0.00           C+0
HETATM   11  S   UNK     0       3.974   1.355   0.100  0.00  0.00           S+0
HETATM   12  C   UNK     0       4.731  -0.185   0.686  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.030   0.169   1.387  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.683   1.038   2.485  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.923   0.952   0.464  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.313   0.399  -0.613  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.311   2.212   0.767  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.496   0.061  -2.050  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.979   0.548  -3.107  0.00  0.00           O+0
HETATM   20  N   UNK     0      -2.773  -0.061  -1.487  0.00  0.00           N+0
HETATM   21  C   UNK     0      -4.194  -0.011  -1.197  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.711  -1.321  -1.603  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.016  -1.527  -1.459  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.031  -2.341  -2.111  0.00  0.00           O+0
HETATM   25  H   UNK     0      -5.114   2.251  -0.682  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.671   2.426   1.054  0.00  0.00           H+0
HETATM   27  H   UNK     0      -6.199   1.674   0.600  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.630  -1.610   0.996  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.225  -0.324   2.076  0.00  0.00           H+0
HETATM   30  H   UNK     0      -6.243  -0.769   0.710  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.575  -1.787  -0.210  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.530  -1.759  -1.245  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.116  -0.478   0.885  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.490   0.362  -1.611  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.027   2.063  -1.059  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.079  -0.657   1.446  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.979  -0.872  -0.144  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.547  -0.735   1.749  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.400   1.769   2.604  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.624   0.435   3.363  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.032   2.707   0.306  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.631   0.803  -1.856  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.356  -2.311  -2.892  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3    4   21                                             
CONECT    3    2   28   29   30                                             
CONECT    4    2    5                                                       
CONECT    5    4    6   20   31                                             
CONECT    6    5    7   18   32                                             
CONECT    7    6    8   33                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   34   35                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   36   37                                             
CONECT   13   12   14   15   38                                             
CONECT   14   13   39   40                                                  
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   41                                                       
CONECT   18    6   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21    5                                                  
CONECT   21   20   22    2   42                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   43                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   17                                                            
CONECT   42   21                                                            
CONECT   43   24                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

RDKit          3D

43 44  0  0  0  0  0  0  0  0999 V2000
   -5.0981    1.7528    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    0.4089    0.2039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2005   -0.6342    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332    0.4132    0.9021 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388   -0.7810   -0.3617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7825   -0.6408   -0.9066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2859   -0.0319   -0.3429 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    0.5700    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963    0.8338    1.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    1.0774   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9744    1.3545    0.0996 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310   -0.1854    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0298    0.1686    1.3872 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6831    1.0379    2.4853 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9232    0.9518    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3128    0.3989   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107    2.2115    0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    0.0611   -2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    0.5484   -3.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -0.0614   -1.4868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942   -0.0110   -1.1967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7114   -1.3212   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0165   -1.5272   -1.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310   -2.3412   -2.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1145    2.2510   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714    2.4260    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993    1.6741    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299   -1.6096    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252   -0.3239    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2430   -0.7686    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   -1.7872   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   -1.7591   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -0.4782    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    0.3619   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.0626   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -0.6568    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -0.8723   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465   -0.7348    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    1.7693    2.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239    0.4351    3.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0323    2.7070    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311    0.8030   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559   -2.3112   -2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  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 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21  2  1  0
 20  5  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  1
  6 32  1  6
  7 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  1
 14 39  1  0
 14 40  1  0
 17 41  1  0
 21 42  1  6
 24 43  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6-({2-[(2-amino-2-carboxyethyl)sulfanyl]-1-hydroxyethylidene}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	Generator
6-({2-[(2-amino-2-carboxyethyl)sulphanyl]-1-hydroxyethylidene}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	Generator
6-({2-[(2-amino-2-carboxyethyl)sulphanyl]-1-hydroxyethylidene}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	Generator

Chemical Formula

C₁₃H₁₉N₃O₆S₂

Average Mass

377.4300 Da

Monoisotopic Mass

377.07153 Da

IUPAC Name

(2S,5R,6R)-6-(2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Traditional Name

(2S,5R,6R)-6-(2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])SC([H])([H])C(=O)N([H])[C@]1([H])C(=O)N2[C@]1([H])SC(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C(=O)O[H]

InChI Identifier

InChI=1S/C13H19N3O6S2/c1-13(2)8(12(21)22)16-9(18)7(10(16)24-13)15-6(17)4-23-3-5(14)11(19)20/h5,7-8,10H,3-4,14H2,1-2H3,(H,15,17)(H,19,20)(H,21,22)/t5-,7+,8-,10+/m0/s1

InChI Key

QDOGMOKSFVXEIZ-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, 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
Acremonium strictum	LOTUS Database	35616633
Cephalosporium	NPAtlas	1034629
Cephalosporium acremonium mutant	-	KNApSAcK

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen 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-alpha amino acids and derivatives

Alternative Parents

Substituents

L-cysteine-s-conjugate
N-acyl-alpha amino acid or derivatives
Cysteine or derivatives
Alpha-amino acid
L-alpha-amino acid
Penam
Dicarboxylic acid or derivatives
Beta-lactam
Tertiary carboxylic acid amide
Thiazolidine
Azetidine
Carboxamide group
Amino acid
Lactam
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Thioether
Hemithioaminal
Sulfenyl compound
Primary aliphatic amine
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Primary amine
Organic nitrogen compound
Organic oxide
Amine
Hydrocarbon derivative
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
logP	-0.57	ALOGPS
logP	-3.9	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	8.83	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.03 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	86.27 m³·mol⁻¹	ChemAxon
Polarizability	36.94 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013795

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

15503864

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21484647

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for RIT-D-2214 (NP0001635)

MOL for NP0001635 (RIT-D-2214)

3D MOL for NP0001635 (RIT-D-2214)

3D SDF for NP0001635 (RIT-D-2214)

3D-SDF for NP0001635 (RIT-D-2214)

PDB for NP0001635 (RIT-D-2214)

3D PDB for NP0001635 (RIT-D-2214)

SMILES for NP0001635 (RIT-D-2214)

INCHI for NP0001635 (RIT-D-2214)

Structure for NP0001635 (RIT-D-2214)

3D Structure for NP0001635 (RIT-D-2214)