NP-MRD: Showing NP-Card for n-[(3s,7r,10s,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,5,17-trioxo-3h,6h,7h,10h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid (NP0304926)

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Record Information

Version

2.0

Created at

2022-09-10 20:21:42 UTC

Updated at

2022-09-10 20:21:42 UTC

NP-MRD ID

NP0304926

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(3s,7r,10s,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,5,17-trioxo-3h,6h,7h,10h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid

Description

Cyclotheonamide A belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Cyclotheonamide A is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05041402112D          

 60 63  0  0  1  0            999 V2000
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -1.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763    2.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257    1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   -2.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.9920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2613    2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    0.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817    2.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -1.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862    1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    0.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -0.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  2  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 22  6  2  0  0  0  0
 22  7  1  0  0  0  0
 22 19  1  0  0  0  0
 23 10  2  0  0  0  0
 23 11  1  0  0  0  0
 23 18  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  1  6  0  0  0
 25 13  2  0  0  0  0
 25 14  1  0  0  0  0
 26  8  1  6  0  0  0
 27 19  1  1  0  0  0
 28 20  1  0  0  0  0
 29  9  1  0  0  0  0
 30 15  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 29  1  0  0  0  0
 34 31  1  0  0  0  0
 35 28  1  0  0  0  0
 37 36  2  0  0  0  0
 38 36  1  0  0  0  0
 39 16  1  0  0  0  0
 39 36  1  0  0  0  0
 40 20  1  4  0  0  0
 40 30  2  0  0  0  0
 41 21  2  0  0  0  0
 28 41  1  1  0  0  0
 42 24  1  0  0  0  0
 42 32  2  0  0  0  0
 43 26  1  0  0  0  0
 43 33  2  0  0  0  0
 44 27  1  0  0  0  0
 44 34  1  0  0  0  0
 45 17  1  0  0  0  0
 45 29  1  0  0  0  0
 45 35  1  0  0  0  0
 21 46  1  4  0  0  0
 47 25  1  0  0  0  0
 48 30  1  0  0  0  0
 49 31  2  0  0  0  0
 32 50  1  4  0  0  0
 33 51  1  4  0  0  0
 52 34  2  0  0  0  0
 53 35  2  0  0  0  0
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 24 56  1  1  0  0  0
 26 57  1  1  0  0  0
 27 58  1  6  0  0  0
 28 59  1  6  0  0  0
 29 60  1  1  0  0  0
M  END

     RDKit          3D

 98101  0  0  0  0  0  0  0  0999 V2000
    9.2902    0.3430    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5575   -0.3899    0.3533 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457   -0.2622    1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4477    0.8633    1.9664 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5490   -1.2680    1.1168 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069   -1.3434    2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347   -2.4637    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772   -2.4153    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -1.2082    0.7315 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5892    0.0456    0.6596 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865    0.9308   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508    2.1246   -0.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.8304   -1.3543 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1051    0.0529   -2.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351    1.1218   -3.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922    2.4486   -2.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    2.1039   -2.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    2.8465   -1.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    3.5380   -2.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264    2.8549   -0.7129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0552    4.2427   -0.3203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    4.9900   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816    6.3005   -0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979    2.2061   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    2.5334   -0.2296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    2.2637   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6629   -0.7893    0.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5150   -1.3640    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1493   -0.5024    2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4192   -0.0224    1.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1077    0.8061    2.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5865    1.1936    3.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3279    2.0272    4.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3368    0.7308    4.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -0.0945    3.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625   -0.4205    0.3969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651   -1.0096    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100   -0.1330    0.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -2.3959    0.3711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3985   -2.8479   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491   -2.7005   -2.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -3.6694   -2.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -3.5401   -3.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2097   -1.4072   -3.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -1.5654   -2.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0007   -2.4485    3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3731   -2.4870   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521   -1.2408   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776    2.4965    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901    0.3078   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386   -0.7538   -2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -0.3060   -3.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479    1.0570   -2.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425    0.9664   -4.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385    3.1704   -2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    2.9173   -3.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2964   -1.9778    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5992   -2.4236   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8292   -2.3089   -5.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -0.5222   -4.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -0.7466   -2.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -3.9388    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  2  0
 29 30  1  0
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 20 73  1  1
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 22 74  1  0
 23 75  1  0
M  END


  Mrv0541 05041402112D          

 60 63  0  0  1  0            999 V2000
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    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -1.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763    2.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257    1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   -2.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.9920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2613    2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    0.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817    2.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -1.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862    1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    0.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    1.0352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -0.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  2  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 22  6  2  0  0  0  0
 22  7  1  0  0  0  0
 22 19  1  0  0  0  0
 23 10  2  0  0  0  0
 23 11  1  0  0  0  0
 23 18  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  1  6  0  0  0
 25 13  2  0  0  0  0
 25 14  1  0  0  0  0
 26  8  1  6  0  0  0
 27 19  1  1  0  0  0
 28 20  1  0  0  0  0
 29  9  1  0  0  0  0
 30 15  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 29  1  0  0  0  0
 34 31  1  0  0  0  0
 35 28  1  0  0  0  0
 37 36  2  0  0  0  0
 38 36  1  0  0  0  0
 39 16  1  0  0  0  0
 39 36  1  0  0  0  0
 40 20  1  4  0  0  0
 40 30  2  0  0  0  0
 41 21  2  0  0  0  0
 28 41  1  1  0  0  0
 42 24  1  0  0  0  0
 42 32  2  0  0  0  0
 43 26  1  0  0  0  0
 43 33  2  0  0  0  0
 44 27  1  0  0  0  0
 44 34  1  0  0  0  0
 45 17  1  0  0  0  0
 45 29  1  0  0  0  0
 45 35  1  0  0  0  0
 21 46  1  4  0  0  0
 47 25  1  0  0  0  0
 48 30  1  0  0  0  0
 49 31  2  0  0  0  0
 32 50  1  4  0  0  0
 33 51  1  4  0  0  0
 52 34  2  0  0  0  0
 53 35  2  0  0  0  0
 54 12  1  0  0  0  0
 55 15  1  0  0  0  0
 24 56  1  1  0  0  0
 26 57  1  1  0  0  0
 27 58  1  6  0  0  0
 28 59  1  6  0  0  0
 29 60  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0304926

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C1=C([H])/[C@]([H])(CC2=CC=C(O)C=C2)N=C(O)[C@@]([H])(CC2=CC=CC=C2)NC(=O)C(=O)[C@]([H])(CCCNC(N)=N)N=C(O)[C@]2([H])CCCN2C(=O)[C@]([H])(CN=C1O)N=CO

> <INCHI_IDENTIFIER>
InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24-,26+,27-,28+,29+/m1/s1

> <INCHI_KEY>
CDWXSPKJKIUEQF-BIXWYCRZSA-N

> <FORMULA>
C36H45N9O8

> <MOLECULAR_WEIGHT>
731.798

> <EXACT_MASS>
731.339109461

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
75.50861323354492

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,7R,10S,16S,21aS)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,5,17-trioxo-3H,4H,5H,6H,7H,10H,15H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.47878717898924744

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
6.276466819966769

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.669348340172331

> <JCHEM_PKA_STRONGEST_BASIC>
11.922985739429624

> <JCHEM_POLAR_SURFACE_AREA>
278.96999999999997

> <JCHEM_REFRACTIVITY>
204.72670000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,7R,10S,16S,21aS)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,5,17-trioxo-3H,6H,7H,10H,15H,16H,19H,20H,21H,21aH-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   54  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    8   16                                                       
CONECT    5    9   17                                                       
CONECT    6    2   22                                                       
CONECT    7    3   22                                                       
CONECT    8    4   26                                                       
CONECT    9    5   29                                                       
CONECT   10   13   23                                                       
CONECT   11   14   23                                                       
CONECT   12   15   24   54                                                  
CONECT   13   10   25                                                       
CONECT   14   11   25                                                       
CONECT   15   12   30   55                                                  
CONECT   16    4   39                                                       
CONECT   17    5   45                                                       
CONECT   18   23   24                                                       
CONECT   19   22   27                                                       
CONECT   20   28   40                                                       
CONECT   21   41   46                                                       
CONECT   22    6    7   19                                                  
CONECT   23   10   11   18                                                  
CONECT   24   12   18   42   56                                             
CONECT   25   13   14   47                                                  
CONECT   26    8   31   43   57                                             
CONECT   27   19   32   44   58                                             
CONECT   28   20   35   41   59                                             
CONECT   29    9   33   45   60                                             
CONECT   30   15   40   48                                                  
CONECT   31   26   34   49                                                  
CONECT   32   27   42   50                                                  
CONECT   33   29   43   51                                                  
CONECT   34   31   44   52                                                  
CONECT   35   28   45   53                                                  
CONECT   36   37   38   39                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   16   36                                                       
CONECT   40   20   30                                                       
CONECT   41   21   28                                                       
CONECT   42   24   32                                                       
CONECT   43   26   33                                                       
CONECT   44   27   34                                                       
CONECT   45   17   29   35                                                  
CONECT   46   21                                                            
CONECT   47   25                                                            
CONECT   48   30                                                            
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   33                                                            
CONECT   52   34                                                            
CONECT   53   35                                                            
CONECT   54   12                                                            
CONECT   55   15                                                            
CONECT   56   24                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₅N₉O₈

Average Mass

731.7980 Da

Monoisotopic Mass

731.33911 Da

IUPAC Name

N-[(3S,7R,10S,16S,21aS)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,5,17-trioxo-3H,4H,5H,6H,7H,10H,15H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid

Traditional Name

N-[(3S,7R,10S,16S,21aS)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,5,17-trioxo-3H,6H,7H,10H,15H,16H,19H,20H,21H,21aH-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid

CAS Registry Number

Not Available

SMILES

[H]\C1=C([H])/[C@]([H])(CC2=CC=C(O)C=C2)N=C(O)[C@@]([H])(CC2=CC=CC=C2)NC(=O)C(=O)[C@]([H])(CCCNC(N)=N)N=C(O)[C@]2([H])CCCN2C(=O)[C@]([H])(CN=C1O)N=CO

InChI Identifier

InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24-,26+,27-,28+,29+/m1/s1

InChI Key

CDWXSPKJKIUEQF-BIXWYCRZSA-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

Not Available

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

Alpha-dipeptide
Cyclic alpha peptide
Macrolactam
N-formyl-alpha-amino acid
N-formyl-alpha amino acid or derivatives
Beta amino acid or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Guanidine
Ketone
Lactam
Secondary carboxylic acid amide
Cyclic ketone
Organoheterocyclic compound
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.51	ALOGPS
logP	0.48	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	5.67	ChemAxon
pKa (Strongest Basic)	11.92	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	278.97 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	204.73 m³·mol⁻¹	ChemAxon
Polarizability	75.51 Å³	ChemAxon
Number of Rings	4	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

HMDB ID

Not Available

DrugBank ID

DB04269

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5287991

PDB ID

CTA

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(3s,7r,10s,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,5,17-trioxo-3h,6h,7h,10h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid (NP0304926)

MOL for NP0304926 (n-[(3s,7r,10s,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,5,17-trioxo-3h,6h,7h,10h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid)

3D MOL for NP0304926 (n-[(3s,7r,10s,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,5,17-trioxo-3h,6h,7h,10h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid)

3D SDF for NP0304926 (n-[(3s,7r,10s,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,5,17-trioxo-3h,6h,7h,10h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid)

3D-SDF for NP0304926 (n-[(3s,7r,10s,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,5,17-trioxo-3h,6h,7h,10h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid)

PDB for NP0304926 (n-[(3s,7r,10s,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,5,17-trioxo-3h,6h,7h,10h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid)

3D PDB for NP0304926 (n-[(3s,7r,10s,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,5,17-trioxo-3h,6h,7h,10h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid)

SMILES for NP0304926 (n-[(3s,7r,10s,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,5,17-trioxo-3h,6h,7h,10h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid)

INCHI for NP0304926 (n-[(3s,7r,10s,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,5,17-trioxo-3h,6h,7h,10h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid)

Structure for NP0304926 (n-[(3s,7r,10s,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,5,17-trioxo-3h,6h,7h,10h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid)

3D Structure for NP0304926 (n-[(3s,7r,10s,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,5,17-trioxo-3h,6h,7h,10h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid)