NP-MRD: Showing NP-Card for SB-203208 (NP0003325)

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Record Information

Version

2.0

Created at

2020-12-09 00:33:08 UTC

Updated at

2021-07-15 16:46:08 UTC

NP-MRD ID

NP0003325

Secondary Accession Numbers

None

Natural Product Identification

Common Name

SB-203208

Provided By

NPAtlas

Description

SB-203208 is found in Streptomyces and Streptomyces sp. NCIMB 40513. SB-203208 was first documented in 2000 (PMID: 10866218). Based on a literature review very few articles have been published on (4aR,6S,7R,7aS)-7-{[2-({[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}sulfonyl)-1-hydroxyethylidene]amino}-6-{[(2S,3S)-2-amino-3-phenylbutanoyl]oxy}-4-(C-hydroxycarbonimidoyl)-2-methyl-1H,2H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyridine-7-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117083D          

 87 89  0  0  0  0            999 V2000
    7.9475    2.6177    2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0192    3.2116    1.4175 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2923    2.8129    0.0103 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3042    3.4723   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123    1.3250   -0.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5743    1.0467   -1.6427 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.1314    0.6093    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9321    0.6901    1.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -0.1329   -0.5296 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053   -0.9212    0.1941 S   0  0  2  0  0  6  0  0  0  0  0  0
    3.9670   -0.7636    1.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -2.3920   -0.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -0.2742   -0.3394 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2459   -1.0300    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530   -1.9650    1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233   -0.7180    0.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -1.4838    0.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9022   -1.2787    2.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -0.5633    2.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -1.9346    3.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403   -1.1056    0.4158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5776   -0.1069   -0.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512    1.1252   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991    1.2637    0.9203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537    2.2441   -1.1656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7076    1.9442   -2.4779 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6734    2.7719   -1.3643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6056    1.7429   -1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707    3.5137   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295    2.9269    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3751    3.6442    1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0777    4.9647    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174    5.5878    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815    4.8637   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720   -2.3699    0.0327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4826   -3.4680    0.6660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6795   -4.8028    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391   -5.5821    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -6.8597   -0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798   -5.1307    1.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -5.3191   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -4.5790   -1.2300 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -5.1565   -1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -3.1540   -1.0036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0602   -2.9579    0.4749 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3572    2.2405    3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6712    3.4101    2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5628    1.8110    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    2.9632    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0822    4.3300    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2947    3.2219   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906    3.2550   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4578    3.0580   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999    4.5668   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    0.9248    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    1.0575   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    0.1107   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -0.2425   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -0.4531   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    0.7837   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    0.0553   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227   -1.5042    3.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288   -0.7467    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    3.0840   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789    0.9698   -2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    2.3021   -2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311    3.5585   -2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5789    2.2018   -2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787    1.4095   -2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778    0.8338   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2235    1.8957    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9814    3.1693    2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152    5.5427    2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814    6.6449    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    5.3908   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -2.3634    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086   -2.4913   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -3.5136    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752   -7.7014    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -6.9579   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -6.3008   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -5.0620   -2.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -6.2322   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -4.6413   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -2.6726   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -2.7320   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -3.5054    1.0690 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 37 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 17  1  0  0  0  0
 34 29  1  0  0  0  0
 45 36  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  2 49  1  0  0  0  0
  2 50  1  0  0  0  0
  3 51  1  6  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  5 55  1  1  0  0  0
  6 56  1  0  0  0  0
  6 57  1  0  0  0  0
  9 58  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 16 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  1  0  0  0
 25 64  1  1  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  6  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
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 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
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 39 80  1  0  0  0  0
 41 81  1  0  0  0  0
 43 82  1  0  0  0  0
 43 83  1  0  0  0  0
 43 84  1  0  0  0  0
 44 85  1  0  0  0  0
 44 86  1  0  0  0  0
 45 87  1  1  0  0  0
M  END

     RDKit          3D

 87 89  0  0  0  0  0  0  0  0999 V2000
    7.9475    2.6177    2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0192    3.2116    1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2923    2.8129    0.0103 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3042    3.4723   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123    1.3250   -0.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5743    1.0467   -1.6427 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314    0.6093    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9321    0.6901    1.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -0.1329   -0.5296 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053   -0.9212    0.1941 S   0  0  2  0  0  6  0  0  0  0  0  0
    3.9670   -0.7636    1.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -2.3920   -0.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -0.2742   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -1.0300    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530   -1.9650    1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233   -0.7180    0.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -1.4838    0.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9022   -1.2787    2.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -0.5633    2.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -1.9346    3.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403   -1.1056    0.4158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5776   -0.1069   -0.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512    1.1252   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991    1.2637    0.9203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537    2.2441   -1.1656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7076    1.9442   -2.4779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734    2.7719   -1.3643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6056    1.7429   -1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707    3.5137   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295    2.9269    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3751    3.6442    1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0777    4.9647    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174    5.5878    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815    4.8637   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720   -2.3699    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826   -3.4680    0.6660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6795   -4.8028    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391   -5.5821    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -6.8597   -0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798   -5.1307    1.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -5.3191   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -4.5790   -1.2300 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -5.1565   -1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -3.1540   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -2.9579    0.4749 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3572    2.2405    3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6712    3.4101    2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5628    1.8110    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    2.9632    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0822    4.3300    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2947    3.2219   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906    3.2550   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4578    3.0580   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999    4.5668   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    0.9248    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    1.0575   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    0.1107   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -0.2425   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -0.4531   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    0.7837   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    0.0553   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227   -1.5042    3.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288   -0.7467    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    3.0840   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789    0.9698   -2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    2.3021   -2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311    3.5585   -2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5789    2.2018   -2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787    1.4095   -2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778    0.8338   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2235    1.8957    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9814    3.1693    2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152    5.5427    2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814    6.6449    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    5.3908   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -2.3634    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086   -2.4913   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -3.5136    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752   -7.7014    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -6.9579   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -6.3008   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -5.0620   -2.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -6.2322   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -4.6413   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -2.6726   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -2.7320   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -3.5054    1.0690 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
 10  9  1  6
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 21 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 37 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 17  1  0
 34 29  1  0
 45 36  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  6
  4 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  1
  6 56  1  0
  6 57  1  0
  9 58  1  0
 13 59  1  0
 13 60  1  0
 16 61  1  0
 20 62  1  0
 21 63  1  1
 25 64  1  1
 26 65  1  0
 26 66  1  0
 27 67  1  6
 28 68  1  0
 28 69  1  0
 28 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  1
 39 79  1  0
 39 80  1  0
 41 81  1  0
 43 82  1  0
 43 83  1  0
 43 84  1  0
 44 85  1  0
 44 86  1  0
 45 87  1  1
M  END


  Mrv1652307012117083D          

 87 89  0  0  0  0            999 V2000
    7.9475    2.6177    2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0192    3.2116    1.4175 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2923    2.8129    0.0103 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3042    3.4723   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123    1.3250   -0.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5743    1.0467   -1.6427 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.1314    0.6093    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9321    0.6901    1.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -0.1329   -0.5296 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053   -0.9212    0.1941 S   0  0  2  0  0  6  0  0  0  0  0  0
    3.9670   -0.7636    1.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -2.3920   -0.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -0.2742   -0.3394 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2459   -1.0300    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530   -1.9650    1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7634   -1.9346    3.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5776   -0.1069   -0.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7076    1.9442   -2.4779 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6734    2.7719   -1.3643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6056    1.7429   -1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707    3.5137   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295    2.9269    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3751    3.6442    1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0777    4.9647    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174    5.5878    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815    4.8637   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720   -2.3699    0.0327 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.8391   -5.5821    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -6.8597   -0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798   -5.1307    1.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -5.3191   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -4.5790   -1.2300 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -5.1565   -1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -3.1540   -1.0036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0602   -2.9579    0.4749 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3572    2.2405    3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6712    3.4101    2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5628    1.8110    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    2.9632    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0822    4.3300    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2947    3.2219   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906    3.2550   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4578    3.0580   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999    4.5668   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    0.9248    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    1.0575   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    0.1107   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -0.2425   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0288   -0.7467    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6778    0.8338   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9814    3.1693    2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152    5.5427    2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2892    5.3908   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -2.3634    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086   -2.4913   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -3.5136    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752   -7.7014    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -6.9579   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -6.3008   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -5.0620   -2.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -6.2322   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -4.6413   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -2.6726   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -2.7320   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -3.5054    1.0690 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
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 14 16  1  0  0  0  0
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 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 37 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 17  1  0  0  0  0
 34 29  1  0  0  0  0
 45 36  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  2 49  1  0  0  0  0
  2 50  1  0  0  0  0
  3 51  1  6  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  5 55  1  1  0  0  0
  6 56  1  0  0  0  0
  6 57  1  0  0  0  0
  9 58  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 16 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  1  0  0  0
 25 64  1  1  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  6  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 78  1  1  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 41 81  1  0  0  0  0
 43 82  1  0  0  0  0
 43 83  1  0  0  0  0
 43 84  1  0  0  0  0
 44 85  1  0  0  0  0
 44 86  1  0  0  0  0
 45 87  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0003325

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(N([H])C(=O)C([H])([H])[S](=O)(=O)N([H])C(=O)[C@@]([H])(N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])[H])[C@]([H])(C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[H])C([H])([H])[C@@]2([H])C(=C([H])N(C([H])([H])[H])C([H])([H])[C@@]12[H])C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H42N6O9S/c1-5-15(2)23(30)26(38)34-45(42,43)14-22(36)33-29(28(40)41)20-13-35(4)12-19(25(32)37)18(20)11-21(29)44-27(39)24(31)16(3)17-9-7-6-8-10-17/h6-10,12,15-16,18,20-21,23-24H,5,11,13-14,30-31H2,1-4H3,(H2,32,37)(H,33,36)(H,34,38)(H,40,41)/t15-,16-,18-,20+,21-,23-,24-,29+/m0/s1

> <INCHI_KEY>
UEPCEXDSBHEBAB-DLKTYGRBSA-N

> <FORMULA>
C29H42N6O9S

> <MOLECULAR_WEIGHT>
650.75

> <EXACT_MASS>
650.27339813

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
66.78834599637979

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aR,6S,7R,7aS)-7-(2-{[(2S,3S)-2-amino-3-methylpentanamido]sulfonyl}acetamido)-6-{[(2S,3S)-2-amino-3-phenylbutanoyl]oxy}-4-carbamoyl-2-methyl-1H,2H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyridine-7-carboxylic acid

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-5.374499784556858

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.67595821834268

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8608824639881156

> <JCHEM_PKA_STRONGEST_BASIC>
7.295178353650809

> <JCHEM_POLAR_SURFACE_AREA>
254.30999999999997

> <JCHEM_REFRACTIVITY>
161.01250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,6S,7R,7aS)-7-{2-[(2S,3S)-2-amino-3-methylpentanamidosulfonyl]acetamido}-6-{[(2S,3S)-2-amino-3-phenylbutanoyl]oxy}-4-carbamoyl-2-methyl-1H,4aH,5H,6H,7aH-cyclopenta[c]pyridine-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 89  0  0  0  0  0  0  0  0999 V2000
    7.9475    2.6177    2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0192    3.2116    1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2923    2.8129    0.0103 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3042    3.4723   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123    1.3250   -0.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5743    1.0467   -1.6427 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314    0.6093    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9321    0.6901    1.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -0.1329   -0.5296 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053   -0.9212    0.1941 S   0  0  2  0  0  6  0  0  0  0  0  0
    3.9670   -0.7636    1.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -2.3920   -0.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -0.2742   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -1.0300    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530   -1.9650    1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233   -0.7180    0.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -1.4838    0.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9022   -1.2787    2.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -0.5633    2.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -1.9346    3.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403   -1.1056    0.4158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5776   -0.1069   -0.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512    1.1252   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991    1.2637    0.9203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537    2.2441   -1.1656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7076    1.9442   -2.4779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734    2.7719   -1.3643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6056    1.7429   -1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707    3.5137   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295    2.9269    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3751    3.6442    1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0777    4.9647    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174    5.5878    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815    4.8637   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720   -2.3699    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826   -3.4680    0.6660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6795   -4.8028    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391   -5.5821    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -6.8597   -0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798   -5.1307    1.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -5.3191   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -4.5790   -1.2300 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -5.1565   -1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -3.1540   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -2.9579    0.4749 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3572    2.2405    3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6712    3.4101    2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5628    1.8110    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    2.9632    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0822    4.3300    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2947    3.2219   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906    3.2550   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4578    3.0580   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999    4.5668   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    0.9248    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    1.0575   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    0.1107   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -0.2425   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -0.4531   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    0.7837   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    0.0553   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227   -1.5042    3.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288   -0.7467    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    3.0840   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789    0.9698   -2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    2.3021   -2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311    3.5585   -2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5789    2.2018   -2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787    1.4095   -2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778    0.8338   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2235    1.8957    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9814    3.1693    2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152    5.5427    2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814    6.6449    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    5.3908   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -2.3634    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086   -2.4913   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -3.5136    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752   -7.7014    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -6.9579   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -6.3008   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -5.0620   -2.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -6.2322   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -4.6413   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -2.6726   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -2.7320   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -3.5054    1.0690 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
 10  9  1  6
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 21 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 37 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 17  1  0
 34 29  1  0
 45 36  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  6
  4 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  1
  6 56  1  0
  6 57  1  0
  9 58  1  0
 13 59  1  0
 13 60  1  0
 16 61  1  0
 20 62  1  0
 21 63  1  1
 25 64  1  1
 26 65  1  0
 26 66  1  0
 27 67  1  6
 28 68  1  0
 28 69  1  0
 28 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  1
 39 79  1  0
 39 80  1  0
 41 81  1  0
 43 82  1  0
 43 83  1  0
 43 84  1  0
 44 85  1  0
 44 86  1  0
 45 87  1  1
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.947   2.618   2.426  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.019   3.212   1.418  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.292   2.813   0.010  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.304   3.472  -0.959  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.312   1.325  -0.230  0.00  0.00           C+0
HETATM    6  N   UNK     0       7.574   1.047  -1.643  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.131   0.609   0.283  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.932   0.690   1.547  0.00  0.00           O+0
HETATM    9  N   UNK     0       5.244  -0.133  -0.530  0.00  0.00           N+0
HETATM   10  S   UNK     0       3.905  -0.921   0.194  0.00  0.00           S+0
HETATM   11  O   UNK     0       3.967  -0.764   1.684  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.948  -2.392  -0.093  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.341  -0.274  -0.339  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.246  -1.030   0.348  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.553  -1.965   1.153  0.00  0.00           O+0
HETATM   16  N   UNK     0      -0.123  -0.718   0.115  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.135  -1.484   0.814  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.902  -1.279   2.266  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.005  -0.563   2.728  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.763  -1.935   3.147  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.540  -1.106   0.416  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.578  -0.107  -0.563  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.151   1.125  -0.238  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.599   1.264   0.920  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.254   2.244  -1.166  0.00  0.00           C+0
HETATM   26  N   UNK     0      -2.708   1.944  -2.478  0.00  0.00           N+0
HETATM   27  C   UNK     0      -4.673   2.772  -1.364  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.606   1.743  -1.906  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.171   3.514  -0.196  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.930   2.927   0.791  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.375   3.644   1.892  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.078   4.965   2.042  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.317   5.588   1.071  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.882   4.864  -0.018  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.272  -2.370   0.033  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.483  -3.468   0.666  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.680  -4.803   0.048  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.839  -5.582   0.434  0.00  0.00           C+0
HETATM   39  N   UNK     0      -4.064  -6.860  -0.125  0.00  0.00           N+0
HETATM   40  O   UNK     0      -4.680  -5.131   1.286  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.845  -5.319  -0.839  0.00  0.00           C+0
HETATM   42  N   UNK     0      -0.703  -4.579  -1.230  0.00  0.00           N+0
HETATM   43  C   UNK     0       0.474  -5.157  -1.838  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.726  -3.154  -1.004  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.060  -2.958   0.475  0.00  0.00           C+0
HETATM   46  H   UNK     0       7.357   2.240   3.306  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.671   3.410   2.791  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.563   1.811   1.994  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.968   2.963   1.711  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.082   4.330   1.533  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.295   3.222  -0.300  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.291   3.255  -0.573  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.458   3.058  -1.978  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.500   4.567  -1.027  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.234   0.925   0.286  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.714   1.058  -2.227  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.019   0.111  -1.749  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.340  -0.243  -1.563  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.287  -0.453  -1.440  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.239   0.784  -0.058  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.357   0.055  -0.553  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.623  -1.504   3.483  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.029  -0.747   1.371  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.660   3.084  -0.744  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.879   0.970  -2.768  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.753   2.302  -2.602  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.531   3.559  -2.176  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.579   2.202  -2.139  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.179   1.410  -2.893  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.678   0.834  -1.287  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.223   1.896   0.760  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.981   3.169   2.677  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.415   5.543   2.895  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.081   6.645   1.193  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.289   5.391  -0.756  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.305  -2.363   0.473  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.409  -2.491  -1.060  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.734  -3.514   1.751  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.575  -7.701   0.226  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.733  -6.958  -0.907  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.998  -6.301  -1.284  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.478  -5.062  -2.949  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.619  -6.232  -1.535  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.409  -4.641  -1.485  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.243  -2.673  -1.254  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.495  -2.732  -1.661  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.323  -3.505   1.069  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3   49   50                                             
CONECT    3    2    4    5   51                                             
CONECT    4    3   52   53   54                                             
CONECT    5    3    6    7   55                                             
CONECT    6    5   56   57                                                  
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   58                                                  
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14   59   60                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   61                                                  
CONECT   17   16   18   21   45                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   62                                                       
CONECT   21   17   22   35   63                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   64                                             
CONECT   26   25   65   66                                                  
CONECT   27   25   28   29   67                                             
CONECT   28   27   68   69   70                                             
CONECT   29   27   30   34                                                  
CONECT   30   29   31   71                                                  
CONECT   31   30   32   72                                                  
CONECT   32   31   33   73                                                  
CONECT   33   32   34   74                                                  
CONECT   34   33   29   75                                                  
CONECT   35   21   36   76   77                                             
CONECT   36   35   37   45   78                                             
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   79   80                                                  
CONECT   40   38                                                            
CONECT   41   37   42   81                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   82   83   84                                             
CONECT   44   42   45   85   86                                             
CONECT   45   44   17   36   87                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    6                                                            
CONECT   58    9                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   16                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
CONECT   81   41                                                            
CONECT   82   43                                                            
CONECT   83   43                                                            
CONECT   84   43                                                            
CONECT   85   44                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  178    0
END

RDKit          3D

87 89  0  0  0  0  0  0  0  0999 V2000
    7.9475    2.6177    2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0192    3.2116    1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2923    2.8129    0.0103 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3042    3.4723   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123    1.3250   -0.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5743    1.0467   -1.6427 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314    0.6093    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9321    0.6901    1.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9053   -0.9212    0.1941 S   0  0  2  0  0  6  0  0  0  0  0  0
    3.9670   -0.7636    1.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -2.3920   -0.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -0.2742   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -1.0300    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530   -1.9650    1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9022   -1.2787    2.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -0.5633    2.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4826   -3.4680    0.6660 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.8391   -5.5821    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -6.8597   -0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7263   -3.1540   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -2.9579    0.4749 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.3400   -0.2425   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -0.4531   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    0.7837   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    0.0553   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227   -1.5042    3.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288   -0.7467    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    3.0840   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789    0.9698   -2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5789    2.2018   -2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787    1.4095   -2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778    0.8338   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2235    1.8957    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9814    3.1693    2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152    5.5427    2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3232   -3.5054    1.0690 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
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 10  9  1  6
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 45 36  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  6
  4 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  1
  6 56  1  0
  6 57  1  0
  9 58  1  0
 13 59  1  0
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 25 64  1  1
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 27 67  1  6
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 43 84  1  0
 44 85  1  0
 44 86  1  0
 45 87  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(4AR,6S,7R,7as)-7-{[2-({[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}sulfonyl)-1-hydroxyethylidene]amino}-6-{[(2S,3S)-2-amino-3-phenylbutanoyl]oxy}-4-(C-hydroxycarbonimidoyl)-2-methyl-1H,2H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyridine-7-carboxylate	Generator
(4AR,6S,7R,7as)-7-{[2-({[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}sulphonyl)-1-hydroxyethylidene]amino}-6-{[(2S,3S)-2-amino-3-phenylbutanoyl]oxy}-4-(C-hydroxycarbonimidoyl)-2-methyl-1H,2H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyridine-7-carboxylate	Generator
(4AR,6S,7R,7as)-7-{[2-({[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}sulphonyl)-1-hydroxyethylidene]amino}-6-{[(2S,3S)-2-amino-3-phenylbutanoyl]oxy}-4-(C-hydroxycarbonimidoyl)-2-methyl-1H,2H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyridine-7-carboxylic acid	Generator

Chemical Formula

Not Available

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

(4aR,6S,7R,7aS)-7-(2-{[(2S,3S)-2-amino-3-methylpentanamido]sulfonyl}acetamido)-6-{[(2S,3S)-2-amino-3-phenylbutanoyl]oxy}-4-carbamoyl-2-methyl-1H,2H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyridine-7-carboxylic acid

Traditional Name

(4aR,6S,7R,7aS)-7-{2-[(2S,3S)-2-amino-3-methylpentanamidosulfonyl]acetamido}-6-{[(2S,3S)-2-amino-3-phenylbutanoyl]oxy}-4-carbamoyl-2-methyl-1H,4aH,5H,6H,7aH-cyclopenta[c]pyridine-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@H](C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)OC(=O)[C@@H](N)[C@@H](C)C1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C29H42N6O9S/c1-5-15(2)23(30)26(38)34-45(42,43)14-22(36)33-29(28(40)41)20-13-35(4)12-19(25(32)37)18(20)11-21(29)44-27(39)24(31)16(3)17-9-7-6-8-10-17/h6-10,12,15-16,18,20-21,23-24H,5,11,13-14,30-31H2,1-4H3,(H2,32,37)(H,33,36)(H,34,38)(H,40,41)/t15-,16-,18-,20+,21-,23-,24-,29+/m0/s1

InChI Key

UEPCEXDSBHEBAB-DLKTYGRBSA-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	10866218
Streptomyces sp. NCIMB 40513	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	-0.77	ALOGPS
logP	-5.4	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	7.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	254.31 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	161.01 m³·mol⁻¹	ChemAxon
Polarizability	66.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA017408

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8803394

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10628031

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Houge-Frydrych CS, Gilpin ML, Skett PW, Tyler JW: SB-203207 and SB-203208, two novel isoleucyl tRNA synthetase inhibitors from a Streptomyces sp. II. Structure determination. J Antibiot (Tokyo). 2000 Apr;53(4):364-72. doi: 10.7164/antibiotics.53.364. [PubMed:10866218 ]

Showing NP-Card for SB-203208 (NP0003325)

MOL for NP0003325 (SB-203208)

3D MOL for NP0003325 (SB-203208)

3D SDF for NP0003325 (SB-203208)

3D-SDF for NP0003325 (SB-203208)

PDB for NP0003325 (SB-203208)

3D PDB for NP0003325 (SB-203208)

SMILES for NP0003325 (SB-203208)

INCHI for NP0003325 (SB-203208)

Structure for NP0003325 (SB-203208)

3D Structure for NP0003325 (SB-203208)