NP-MRD: Showing NP-Card for (2s)-5-carbamimidamido-2-({[(3s,6s,9s,12s,15r)-2,5,11,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid (NP0266771)

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Record Information

Version

2.0

Created at

2022-09-08 11:20:08 UTC

Updated at

2022-09-08 11:20:08 UTC

NP-MRD ID

NP0266771

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-5-carbamimidamido-2-({[(3s,6s,9s,12s,15r)-2,5,11,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid

Description

(2S)-5-carbamimidamido-2-({[(3S,6S,9S,12S,15R)-2,5,11,14-tetrahydroxy-3-[(1H-indol-3-yl)methyl]-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)pentanoic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (2s)-5-carbamimidamido-2-({[(3s,6s,9s,12s,15r)-2,5,11,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid is found in Theonella swinhoei. Based on a literature review very few articles have been published on (2S)-5-carbamimidamido-2-({[(3S,6S,9S,12S,15R)-2,5,11,14-tetrahydroxy-3-[(1H-indol-3-yl)methyl]-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)pentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082213202D          

 59 61  0  0  1  0            999 V2000
   13.9879    1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8117    1.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2627    0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1845    2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7335    2.7499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2358    2.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4562    2.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7795    1.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4721    3.1868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2538    3.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9113    3.8943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1814    4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9915    4.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6413    5.2975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8311    5.1416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910    5.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5611    6.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809    5.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408    6.2329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1307    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906    6.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805    6.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404    7.1684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    7.6361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602    6.2329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    7.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210    7.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9113    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712    6.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6413    7.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4514    7.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9915    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8016    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0717    7.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3417    6.5448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1518    6.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4219    7.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9499    8.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4477    8.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2272    8.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9495    8.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6559    8.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6400    7.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9177    7.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2113    7.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0717    5.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6118    5.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4219    5.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3417    4.3620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1518    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6919    3.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5021    4.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4219    3.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818    3.7384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6289    3.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6118    2.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1653    2.3471    0.0000 O   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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 14 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 39 47  1  0  0  0  0
 42 47  1  0  0  0  0
 37 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  4  0  0  0
 49 51  1  0  0  0  0
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 53 55  1  0  0  0  0
 51 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
  5 58  1  0  0  0  0
 58 59  2  0  0  0  0
M  END

     RDKit          3D

122124  0  0  0  0  0  0  0  0999 V2000
    7.1088    3.2610    2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    3.3368    2.4952 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7497    2.5360    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1487    2.6476    1.5358 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0502    1.5224    1.0417 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7088    0.5580    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7216   -0.3954   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7558    0.3629   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135   -0.5405   -1.9253 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9614   -1.2233   -0.9198 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -1.9587   -1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -3.1812   -1.9406 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557   -1.5585   -0.9271 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459   -0.3628   -0.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8541    0.9007   -0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934    2.0675   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915    2.4965   -1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256    2.3524   -1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    2.6979   -0.4995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    2.4664    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606    2.9142    1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369    1.7258   -0.3799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6980    2.6970   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566    3.7232   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748    3.6689    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5707    4.7942    1.2726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092    5.5782    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179    6.8199    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420    7.4559    1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    6.8123    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922    5.5749   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638    4.9265    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739    0.8336    0.5857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223   -0.3016    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424   -0.9226    1.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0424   -0.9994   -0.8025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2977   -1.8128   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5847   -1.1238   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6743   -2.2178   -0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8654   -0.4011    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041   -1.7192   -1.3366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245   -2.0203   -2.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -2.1523   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586   -1.9246   -1.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -2.8239    0.5622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5069   -3.8537    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -4.8373   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334   -5.5756   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017   -5.8668    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -1.9245    1.6544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -1.5668    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1225   -2.0628    1.7441 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4861   -3.3678    2.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7970    0.4879    1.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248   -1.5452   -2.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3491   -2.7528   -2.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1859   -1.1186   -3.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5097    3.4014    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8147    2.0007    1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    1.4543    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826    0.0139    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2757    1.1179   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3398   -1.0770   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2328   -0.9928    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    0.8869   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305    1.1260   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922    0.0686   -2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525   -1.2019    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -4.0250   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -0.2795   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523    1.1727   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027    0.7014   -1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    2.9227   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126    1.6959    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    1.9520   -2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749    3.5839   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    3.0799   -2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    1.3468   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233    3.7708    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    1.0973   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4683    2.1966   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3936    5.0315    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282    7.2919    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    8.4195    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748    7.3515    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60122  1  0
M  END


  Mrv1652309082213202D          

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  6  7  2  0  0  0  0
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  9 10  1  1  0  0  0
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 39 47  1  0  0  0  0
 42 47  1  0  0  0  0
 37 48  1  0  0  0  0
 48 49  2  0  0  0  0
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 53 55  1  0  0  0  0
 51 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
  5 58  1  0  0  0  0
 58 59  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0266771

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1N=C(O)[C@H](C)N=C(O)[C@@H](CCCCN=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@H](CC(C)C)N(C)C1=O)N=C(O)N[C@@H](CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H63N11O8/c1-22(2)18-31-37(56)51(6)32(19-23(3)4)36(55)47-30(20-25-21-45-27-13-8-7-12-26(25)27)34(53)43-16-10-9-14-28(35(54)46-24(5)33(52)48-31)49-40(59)50-29(38(57)58)15-11-17-44-39(41)42/h7-8,12-13,21-24,28-32,45H,9-11,14-20H2,1-6H3,(H,43,53)(H,46,54)(H,47,55)(H,48,52)(H,57,58)(H4,41,42,44)(H2,49,50,59)/t24-,28+,29-,30-,31-,32-/m0/s1

> <INCHI_KEY>
GDVYIWRRGZQQKO-JYPBLFKOSA-N

> <FORMULA>
C40H63N11O8

> <MOLECULAR_WEIGHT>
826.013

> <EXACT_MASS>
825.486108033

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
89.02666736420235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-carbamimidamido-2-({[(3S,6S,9S,12S,15R)-2,5,11,14-tetrahydroxy-3-[(1H-indol-3-yl)methyl]-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)pentanoic acid

> <JCHEM_LOGP>
2.712097970730769

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.759745045002866

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2837505657301067

> <JCHEM_PKA_STRONGEST_BASIC>
12.124505027818708

> <JCHEM_POLAR_SURFACE_AREA>
310.28000000000003

> <JCHEM_REFRACTIVITY>
231.3786

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5-carbamimidamido-2-({[(3S,6S,9S,12S,15R)-2,5,11,14-tetrahydroxy-3-(1H-indol-3-ylmethyl)-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      26.111   2.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.648   2.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.490   1.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.344   3.844   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.502   5.133   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      26.573   3.905   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      25.118   4.409   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      23.855   3.528   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      25.148   5.949   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.607   6.441   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      24.101   7.269   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      24.605   8.725   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      26.117   9.016   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      23.597   9.889   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      22.085   9.598   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      21.077  10.762   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.581  12.217   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      19.564  10.471   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      18.556  11.635   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.044  11.344   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.036  12.508   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.524  12.217   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      13.515  13.381   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      10.995  14.254   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      11.499  11.635   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      19.060  13.090   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.052  14.254   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      20.573  13.381   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      24.101  11.344   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.093  12.508   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.597  13.963   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.109  14.254   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      26.117  13.090   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      27.630  13.381   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      28.134  14.836   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      28.638  12.217   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.150  12.508   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.654  13.963   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.773  15.226   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      30.702  16.454   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      32.157  15.950   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      33.506  16.694   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      34.824  15.899   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      34.795  14.359   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      33.446  13.615   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.128  14.411   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      28.134  10.762   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      29.142   9.598   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      30.654   9.889   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      28.638   8.142   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      30.150   8.433   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.158   7.269   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      32.671   7.560   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.654   5.814   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      29.646   6.978   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      31.041   6.325   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      29.142   5.523   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      30.175   4.381   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   58                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   30                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   19   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   14   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   48                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   39   42                                                  
CONECT   48   37   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   51   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56    5   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

View in JSmol

Synonyms

Value	Source
(2S)-5-Carbamimidamido-2-({[(3S,6S,9S,12S,15R)-2,5,11,14-tetrahydroxy-3-[(1H-indol-3-yl)methyl]-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)pentanoate	Generator

Chemical Formula

C₄₀H₆₃N₁₁O₈

Average Mass

826.0130 Da

Monoisotopic Mass

825.48611 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1N=C(O)[C@H](C)N=C(O)[C@@H](CCCCN=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@H](CC(C)C)N(C)C1=O)N=C(O)N[C@@H](CCCNC(N)=N)C(O)=O

InChI Identifier

InChI=1S/C40H63N11O8/c1-22(2)18-31-37(56)51(6)32(19-23(3)4)36(55)47-30(20-25-21-45-27-13-8-7-12-26(25)27)34(53)43-16-10-9-14-28(35(54)46-24(5)33(52)48-31)49-40(59)50-29(38(57)58)15-11-17-44-39(41)42/h7-8,12-13,21-24,28-32,45H,9-11,14-20H2,1-6H3,(H,43,53)(H,46,54)(H,47,55)(H,48,52)(H,57,58)(H4,41,42,44)(H2,49,50,59)/t24-,28+,29-,30-,31-,32-/m0/s1

InChI Key

GDVYIWRRGZQQKO-JYPBLFKOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Theonella swinhoei	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Arginine or derivatives
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Guanidine
Isourea
Lactam
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Azacycle
Carboxylic acid
Carboximidamide
Monocarboxylic acid or derivatives
Polyol
Organopnictogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Imine
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

163190902

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-5-carbamimidamido-2-({[(3s,6s,9s,12s,15r)-2,5,11,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid (NP0266771)

MOL for NP0266771 ((2s)-5-carbamimidamido-2-({[(3s,6s,9s,12s,15r)-2,5,11,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid)

3D MOL for NP0266771 ((2s)-5-carbamimidamido-2-({[(3s,6s,9s,12s,15r)-2,5,11,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid)

3D SDF for NP0266771 ((2s)-5-carbamimidamido-2-({[(3s,6s,9s,12s,15r)-2,5,11,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid)

3D-SDF for NP0266771 ((2s)-5-carbamimidamido-2-({[(3s,6s,9s,12s,15r)-2,5,11,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid)

PDB for NP0266771 ((2s)-5-carbamimidamido-2-({[(3s,6s,9s,12s,15r)-2,5,11,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid)

3D PDB for NP0266771 ((2s)-5-carbamimidamido-2-({[(3s,6s,9s,12s,15r)-2,5,11,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid)

SMILES for NP0266771 ((2s)-5-carbamimidamido-2-({[(3s,6s,9s,12s,15r)-2,5,11,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid)

INCHI for NP0266771 ((2s)-5-carbamimidamido-2-({[(3s,6s,9s,12s,15r)-2,5,11,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid)

Structure for NP0266771 ((2s)-5-carbamimidamido-2-({[(3s,6s,9s,12s,15r)-2,5,11,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid)

3D Structure for NP0266771 ((2s)-5-carbamimidamido-2-({[(3s,6s,9s,12s,15r)-2,5,11,14-tetrahydroxy-3-(1h-indol-3-ylmethyl)-7,12-dimethyl-6,9-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)pentanoic acid)