NP-MRD: Showing NP-Card for (2s,4s)-2-amino-5-[(s)-(3r,4s,7s,10s,11r)-4-(carboxymethyl-c-hydroxycarbonimidoyl)-3-ethyl-6,9,11,15-tetrahydroxy-7-isopropyl-3-methyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-ylsulfinyl]-4-hydroxypentanoic acid (NP0287503)

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Record Information

Version

2.0

Created at

2022-09-09 16:39:20 UTC

Updated at

2022-09-09 16:39:20 UTC

NP-MRD ID

NP0287503

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,4s)-2-amino-5-[(s)-(3r,4s,7s,10s,11r)-4-(carboxymethyl-c-hydroxycarbonimidoyl)-3-ethyl-6,9,11,15-tetrahydroxy-7-isopropyl-3-methyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-ylsulfinyl]-4-hydroxypentanoic acid

Description

(2S,4S)-2-amino-5-[(S)-[(3R,4S,7S,10S,11R)-4-[(carboxymethyl)-C-hydroxycarbonimidoyl]-3-ethyl-6,9,11,15-tetrahydroxy-3-methyl-10-(methylamino)-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]Hexadeca-1(16),5,8,12,14-pentaen-13-yl]sulfinyl]-4-hydroxypentanoic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (2s,4s)-2-amino-5-[(s)-(3r,4s,7s,10s,11r)-4-(carboxymethyl-c-hydroxycarbonimidoyl)-3-ethyl-6,9,11,15-tetrahydroxy-7-isopropyl-3-methyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-ylsulfinyl]-4-hydroxypentanoic acid is found in Ustilaginoidea virens. Based on a literature review very few articles have been published on (2S,4S)-2-amino-5-[(S)-[(3R,4S,7S,10S,11R)-4-[(carboxymethyl)-C-hydroxycarbonimidoyl]-3-ethyl-6,9,11,15-tetrahydroxy-3-methyl-10-(methylamino)-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]Hexadeca-1(16),5,8,12,14-pentaen-13-yl]sulfinyl]-4-hydroxypentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092218392D          

 46 47  0  0  1  0            999 V2000
   -1.4095    5.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087    4.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    3.9234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5335    4.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630    4.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677    4.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    3.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548    3.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    2.9936    0.0000 S   0  3  1  0  0  0  0  0  0  0  0  0
    1.4693    2.1686    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1837    3.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982    2.9936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8982    2.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    3.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    2.9936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3272    2.1686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416    3.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561    2.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416    4.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    4.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    4.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    5.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443    2.1035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4349    1.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427    1.8957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3635    1.3081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827    0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619    1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603    0.8925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    1.4800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3379    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171    1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571    0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    2.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219    2.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995    2.8629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    3.6582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2720    4.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    5.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0657    4.0079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676    3.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0613    2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632    2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6531    3.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  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  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  4  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  4  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  4  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  CHG  2  10   1  11  -1
M  END

     RDKit          3D

 89 90  0  0  0  0  0  0  0  0999 V2000
   -2.4244    4.9038   -1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    3.9036   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951    2.4676   -0.6217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4882    2.2563   -1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067    2.5414   -1.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.6704   -1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    0.3568   -2.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -0.3368   -2.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528    0.2999   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8848   -0.5197   -1.7396 S   0  0  0  0  0  3  0  0  0  0  0  0
    4.9053    0.4058   -2.6559 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.5572   -0.8784   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    0.2074    0.7683 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7180    0.8664    1.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -0.3325    2.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7778    0.8194    2.9819 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6394    1.8060    2.4429 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3184    0.3490    4.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397   -0.5333    4.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    0.8803    4.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    1.6096   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    2.2719   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    3.5907   -0.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -1.7332   -2.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7189   -2.1508   -2.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652   -2.8501   -2.0339 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7563   -3.9642   -2.9299 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -4.5468   -3.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257   -2.5691   -2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -2.4811   -3.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -2.4514   -1.1816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070   -1.8067   -0.1819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1417   -2.7213    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214   -3.7618    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197   -3.2428   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -0.8519    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175   -1.5008    1.7794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    0.3482    0.3680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    1.5250    0.5373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5687    1.3563    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448    0.9042    0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    1.6156    2.3288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1557    1.4699    2.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1244    2.5051    2.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2908    2.4591    2.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551    3.5382    1.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454    5.8274   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352    5.2011   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054    4.5881   -2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779    4.1223    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505    3.9953    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905    2.7563   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728    2.8214   -2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613    1.2165   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454   -0.0670   -2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -1.6612    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223   -1.4980   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    0.8784    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    0.5223    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7260    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   -1.1325    2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696    1.3053    3.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984    2.7846    2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282    1.5702    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3907    0.7893    4.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109    2.0887   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    4.1828   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484   -1.8301   -3.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   -2.7399   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -3.1765   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617   -3.8455   -3.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593   -3.8911   -3.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730   -5.4845   -3.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -4.9290   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   -1.7781   -4.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175   -1.1416   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -2.0423    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572   -3.7950    2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243   -4.7576    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -3.7719    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1194   -4.0853   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864   -3.6253    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8191   -2.3880   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006   -1.6558    2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531    2.1288    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563    0.0587    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5825    0.4942    2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0906    1.3186    4.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1015    3.6764    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 24  1  0
 24 25  1  0
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 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 32 36  1  0
 36 37  1  0
 36 38  2  0
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 39 40  1  0
 40 41  1  0
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 42 43  1  0
 43 44  1  0
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  8  9  2  0
  9 21  1  0
 21 22  2  0
 22 23  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
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 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 20  1  0
 18 19  2  0
 39  3  1  0
 22  6  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  4 52  1  0
  4 53  1  0
  4 54  1  0
  7 55  1  0
 24 68  1  6
 25 69  1  0
 26 70  1  1
 27 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 30 75  1  0
 32 76  1  6
 33 77  1  0
 34 78  1  0
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 21 66  1  0
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 12 56  1  0
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 13 58  1  6
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  1
 17 63  1  0
 17 64  1  0
 20 65  1  0
M  CHG  2  10   1  11  -1
M  END


  Mrv1652309092218392D          

 46 47  0  0  1  0            999 V2000
   -1.4095    5.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087    4.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    3.9234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5335    4.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630    4.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677    4.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    3.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548    3.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    2.9936    0.0000 S   0  3  1  0  0  0  0  0  0  0  0  0
    1.4693    2.1686    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1837    3.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982    2.9936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8982    2.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    3.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    2.9936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3272    2.1686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416    3.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561    2.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416    4.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    4.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    4.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    5.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443    2.1035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4349    1.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427    1.8957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3635    1.3081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827    0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619    1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603    0.8925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    1.4800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3379    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171    1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571    0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    2.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219    2.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995    2.8629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    3.6582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2720    4.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    5.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0657    4.0079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676    3.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0613    2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632    2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6531    3.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  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  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  4  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  4  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  4  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  CHG  2  10   1  11  -1
M  END
> <DATABASE_ID>
NP0287503

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@]1(C)OC2=CC([C@@H](O)[C@H](NC)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H]1C(O)=NCC(O)=O)=C(C=C2O)[S@@+]([O-])C[C@@H](O)C[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H43N5O12S/c1-6-28(4)23(26(41)31-10-19(36)37)33-24(39)20(12(2)3)32-25(40)21(30-5)22(38)14-8-17(45-28)16(35)9-18(14)46(44)11-13(34)7-15(29)27(42)43/h8-9,12-13,15,20-23,30,34-35,38H,6-7,10-11,29H2,1-5H3,(H,31,41)(H,32,40)(H,33,39)(H,36,37)(H,42,43)/t13-,15-,20-,21-,22+,23+,28+,46-/m0/s1

> <INCHI_KEY>
QRLBQXQEGMBXFM-IARZYCKVSA-N

> <FORMULA>
C28H43N5O12S

> <MOLECULAR_WEIGHT>
673.74

> <EXACT_MASS>
673.262893019

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
67.2171166825805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-2-amino-5-[(S)-[(3R,4S,7S,10S,11R)-4-[(carboxymethyl)-C-hydroxycarbonimidoyl]-3-ethyl-6,9,11,15-tetrahydroxy-3-methyl-10-(methylamino)-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-yl]sulfinyl]-4-hydroxypentanoic acid

> <JCHEM_LOGP>
-5.900185288491062

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.223960555772222

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0223827850364176

> <JCHEM_PKA_STRONGEST_BASIC>
8.851311191507376

> <JCHEM_POLAR_SURFACE_AREA>
297.40999999999997

> <JCHEM_REFRACTIVITY>
163.41670000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-2-amino-5-[(S)-(3R,4S,7S,10S,11R)-4-(carboxymethyl-C-hydroxycarbonimidoyl)-3-ethyl-6,9,11,15-tetrahydroxy-7-isopropyl-3-methyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-ylsulfinyl]-4-hydroxypentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.631   9.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.750   8.822   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.392   7.324   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.729   8.088   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.544   8.609   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.060   8.200   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.990   6.662   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.140   5.411   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.409   6.358   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       2.743   5.588   0.000  0.00  0.00           S+1
HETATM   11  O   UNK     0       2.743   4.048   0.000  0.00  0.00           O-1
HETATM   12  C   UNK     0       4.076   6.358   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.410   5.588   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.410   4.048   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.744   6.358   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.077   5.588   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.077   4.048   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.411   6.358   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.745   5.588   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.411   7.898   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.589   7.887   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.355   8.808   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.535  10.338   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.269   3.927   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.812   2.830   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.760   3.539   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -0.679   2.442   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -1.088   0.957   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.169   2.054   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.939   0.531   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      -3.659   1.666   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -4.740   2.763   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.231   2.375   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.312   3.471   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.640   0.890   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.331   4.247   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.841   4.635   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      -5.412   5.344   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -5.003   6.829   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.108   7.902   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.731   9.395   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      -7.589   7.481   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -7.966   5.988   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.448   5.568   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.825   4.075   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -10.552   6.641   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   39                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    9   22                                                       
CONECT   22   21    6   23                                                  
CONECT   23   22                                                            
CONECT   24    8   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   32   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38    3   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

View in JSmol

Synonyms

Value	Source
(2S,4S)-2-Amino-5-[(S)-[(3R,4S,7S,10S,11R)-4-[(carboxymethyl)-C-hydroxycarbonimidoyl]-3-ethyl-6,9,11,15-tetrahydroxy-3-methyl-10-(methylamino)-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-yl]sulfinyl]-4-hydroxypentanoate	Generator
(2S,4S)-2-Amino-5-[(S)-[(3R,4S,7S,10S,11R)-4-[(carboxymethyl)-C-hydroxycarbonimidoyl]-3-ethyl-6,9,11,15-tetrahydroxy-3-methyl-10-(methylamino)-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-yl]sulphinyl]-4-hydroxypentanoate	Generator
(2S,4S)-2-Amino-5-[(S)-[(3R,4S,7S,10S,11R)-4-[(carboxymethyl)-C-hydroxycarbonimidoyl]-3-ethyl-6,9,11,15-tetrahydroxy-3-methyl-10-(methylamino)-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-yl]sulphinyl]-4-hydroxypentanoic acid	Generator

Chemical Formula

C₂₈H₄₃N₅O₁₂S

Average Mass

673.7400 Da

Monoisotopic Mass

673.26289 Da

IUPAC Name

Traditional Name

(2S,4S)-2-amino-5-[(S)-(3R,4S,7S,10S,11R)-4-(carboxymethyl-C-hydroxycarbonimidoyl)-3-ethyl-6,9,11,15-tetrahydroxy-7-isopropyl-3-methyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-ylsulfinyl]-4-hydroxypentanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@@]1(C)OC2=CC([C@@H](O)[C@H](NC)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H]1C(O)=NCC(O)=O)=C(C=C2O)[S@@+]([O-])C[C@@H](O)C[C@H](N)C(O)=O

InChI Identifier

InChI=1S/C28H43N5O12S/c1-6-28(4)23(26(41)31-10-19(36)37)33-24(39)20(12(2)3)32-25(40)21(30-5)22(38)14-8-17(45-28)16(35)9-18(14)46(44)11-13(34)7-15(29)27(42)43/h8-9,12-13,15,20-23,30,34-35,38H,6-7,10-11,29H2,1-5H3,(H,31,41)(H,32,40)(H,33,39)(H,36,37)(H,42,43)/t13-,15-,20-,21-,22+,23+,28+,46-/m0/s1

InChI Key

QRLBQXQEGMBXFM-IARZYCKVSA-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
Ustilaginoidea virens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
L-alpha-amino acid
Alpha-amino acid or derivatives
Alpha-amino acid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Alkyl aryl ether
Benzenoid
Dicarboxylic acid or derivatives
Cyclic carboximidic acid
1,3-aminoalcohol
Amino acid
Sulfoxide
Secondary alcohol
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfinyl compound
Secondary amine
Polyol
Ether
Secondary aliphatic amine
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
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	-5.9	ChemAxon
pKa (Strongest Acidic)	1.02	ChemAxon
pKa (Strongest Basic)	8.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	297.41 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	163.42 m³·mol⁻¹	ChemAxon
Polarizability	67.22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

78436475

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583634

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,4s)-2-amino-5-[(s)-(3r,4s,7s,10s,11r)-4-(carboxymethyl-c-hydroxycarbonimidoyl)-3-ethyl-6,9,11,15-tetrahydroxy-7-isopropyl-3-methyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-ylsulfinyl]-4-hydroxypentanoic acid (NP0287503)

MOL for NP0287503 ((2s,4s)-2-amino-5-[(s)-(3r,4s,7s,10s,11r)-4-(carboxymethyl-c-hydroxycarbonimidoyl)-3-ethyl-6,9,11,15-tetrahydroxy-7-isopropyl-3-methyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-ylsulfinyl]-4-hydroxypentanoic acid)

3D MOL for NP0287503 ((2s,4s)-2-amino-5-[(s)-(3r,4s,7s,10s,11r)-4-(carboxymethyl-c-hydroxycarbonimidoyl)-3-ethyl-6,9,11,15-tetrahydroxy-7-isopropyl-3-methyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-ylsulfinyl]-4-hydroxypentanoic acid)

3D SDF for NP0287503 ((2s,4s)-2-amino-5-[(s)-(3r,4s,7s,10s,11r)-4-(carboxymethyl-c-hydroxycarbonimidoyl)-3-ethyl-6,9,11,15-tetrahydroxy-7-isopropyl-3-methyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-ylsulfinyl]-4-hydroxypentanoic acid)

3D-SDF for NP0287503 ((2s,4s)-2-amino-5-[(s)-(3r,4s,7s,10s,11r)-4-(carboxymethyl-c-hydroxycarbonimidoyl)-3-ethyl-6,9,11,15-tetrahydroxy-7-isopropyl-3-methyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-ylsulfinyl]-4-hydroxypentanoic acid)

PDB for NP0287503 ((2s,4s)-2-amino-5-[(s)-(3r,4s,7s,10s,11r)-4-(carboxymethyl-c-hydroxycarbonimidoyl)-3-ethyl-6,9,11,15-tetrahydroxy-7-isopropyl-3-methyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-ylsulfinyl]-4-hydroxypentanoic acid)

3D PDB for NP0287503 ((2s,4s)-2-amino-5-[(s)-(3r,4s,7s,10s,11r)-4-(carboxymethyl-c-hydroxycarbonimidoyl)-3-ethyl-6,9,11,15-tetrahydroxy-7-isopropyl-3-methyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-ylsulfinyl]-4-hydroxypentanoic acid)

SMILES for NP0287503 ((2s,4s)-2-amino-5-[(s)-(3r,4s,7s,10s,11r)-4-(carboxymethyl-c-hydroxycarbonimidoyl)-3-ethyl-6,9,11,15-tetrahydroxy-7-isopropyl-3-methyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-ylsulfinyl]-4-hydroxypentanoic acid)

INCHI for NP0287503 ((2s,4s)-2-amino-5-[(s)-(3r,4s,7s,10s,11r)-4-(carboxymethyl-c-hydroxycarbonimidoyl)-3-ethyl-6,9,11,15-tetrahydroxy-7-isopropyl-3-methyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-ylsulfinyl]-4-hydroxypentanoic acid)

Structure for NP0287503 ((2s,4s)-2-amino-5-[(s)-(3r,4s,7s,10s,11r)-4-(carboxymethyl-c-hydroxycarbonimidoyl)-3-ethyl-6,9,11,15-tetrahydroxy-7-isopropyl-3-methyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-ylsulfinyl]-4-hydroxypentanoic acid)

3D Structure for NP0287503 ((2s,4s)-2-amino-5-[(s)-(3r,4s,7s,10s,11r)-4-(carboxymethyl-c-hydroxycarbonimidoyl)-3-ethyl-6,9,11,15-tetrahydroxy-7-isopropyl-3-methyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-ylsulfinyl]-4-hydroxypentanoic acid)