NP-MRD: Showing NP-Card for 5-carbamimidamido-2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-7-methyloctylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-(1h-indol-3-yl)propylidene}amino)pentanoic acid (NP0328184)

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Record Information

Version

1.0

Created at

2022-09-12 11:25:43 UTC

Updated at

2022-09-12 11:25:43 UTC

NP-MRD ID

NP0328184

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-carbamimidamido-2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-7-methyloctylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-(1h-indol-3-yl)propylidene}amino)pentanoic acid

Description

5-Carbamimidamido-2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-7-methyloctylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)pentanoic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. 5-carbamimidamido-2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-7-methyloctylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-(1h-indol-3-yl)propylidene}amino)pentanoic acid is found in Brevibacillus laterosporus. Based on a literature review very few articles have been published on 5-carbamimidamido-2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-7-methyloctylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)pentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122213252D          

 62 64  0  0  0  0            999 V2000
    6.6497    8.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4598    8.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    8.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7298    7.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5400    7.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100    6.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6201    6.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8902    5.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3501    5.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6201    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5400    5.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999    4.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1897    4.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6497    4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9197    3.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3796    2.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5695    2.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    2.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2994    3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395    4.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2699    3.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7298    3.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0801    3.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3501    2.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100    2.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0801    1.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1602    2.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4303    1.9120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7003    3.3152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5105    3.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0505    3.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7805    4.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9704    4.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3206    5.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7805    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2404    1.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5906    2.2238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8607    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6708    1.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2109    1.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0238    2.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7302    3.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3538    2.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1725    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6702    2.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3493    1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5306    1.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0329    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3206    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5105    0.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5906    0.0410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0505   -0.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2404   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7003   -1.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8902   -0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3501   -1.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5400   -1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9999   -1.9858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2699   -0.5826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3206   -1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1307   -1.5181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7805   -1.9858    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  4  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 40 48  1  0  0  0  0
 43 48  1  0  0  0  0
 38 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  4  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 52 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
M  END

     RDKit          3D

127129  0  0  0  0  0  0  0  0999 V2000
    8.1640   -5.7979    3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7159   -5.0779    2.5971 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2161   -5.3792    1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0722   -6.6475    0.8508 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9510   -4.3798    0.7540 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1966   -3.3203    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5671   -2.4054    1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   -1.3789    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0899   -0.3538    1.3333 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3954    0.5263    0.3843 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6680    1.5023    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917    1.6613    2.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    2.4536   -0.0747 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2498    2.6258   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6343    2.7115   -1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3720    3.9128   -1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6181    3.6617   -2.3686 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7227    2.3396   -2.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7785    1.5553   -3.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6208    0.2052   -3.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983   -0.4121   -3.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3714    0.3649   -2.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5204    1.7188   -2.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311    2.4015    0.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442    2.1970   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    1.7993   -1.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    2.3303    0.4861 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2504    3.3822   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    4.7872    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228    5.7759   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111    5.1431   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574    1.0309    0.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    0.7161    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678    1.5611    2.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -0.5507    0.8668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4859   -1.4417   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -1.5081    0.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888   -0.5048    0.5579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580    0.1421    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213    1.0492    2.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208   -0.0614    0.4323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3179    1.0955   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5688    0.8895   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5518    0.2266   -2.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6850    0.0479   -3.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9139    0.5123   -2.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0617    0.3383   -3.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9525    1.1714   -1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7950    1.3513   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8769   -0.4303    1.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8050   -1.5703    2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913   -2.4366    1.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7486   -1.9757    3.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8218   -1.0296    3.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7634   -0.5977    2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6561   -1.5270    1.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1240   -2.6390    0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3759   -3.3415    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9081   -4.4992   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0845   -2.3287   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651    0.4461    1.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764    0.0307    2.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3984    1.7386    1.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8446   -7.3392    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2359   -6.9537    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9681   -4.4210    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8797   -2.6520   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4162   -3.6422   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8800   -2.9977    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3791   -1.9155    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5109   -0.8013   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0674   -1.8746   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4077   -0.7986    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9082    2.5330    2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214    3.4835    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499    3.6103   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011    1.8979   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9779    4.9030   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4177    4.3576   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7135    2.0581   -3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4311   -0.4344   -3.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2523   -1.4901   -3.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4164   -0.0847   -2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8467   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    2.4364    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337    3.2711    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    3.1782   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122213252D          

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M  END
> <DATABASE_ID>
NP0328184

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCC(O)=NC(CC1=CC=C(O)C=C1)C(O)=NC(CO)C(O)=NC(CC(C)C)C(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=NC(CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H65N9O9/c1-26(2)11-6-5-7-15-38(56)49-35(22-28-16-18-30(55)19-17-28)40(58)53-37(25-54)42(60)51-34(21-27(3)4)39(57)52-36(23-29-24-48-32-13-9-8-12-31(29)32)41(59)50-33(43(61)62)14-10-20-47-44(45)46/h8-9,12-13,16-19,24,26-27,33-37,48,54-55H,5-7,10-11,14-15,20-23,25H2,1-4H3,(H,49,56)(H,50,59)(H,51,60)(H,52,57)(H,53,58)(H,61,62)(H4,45,46,47)

> <INCHI_KEY>
BEFCZECQSOKHON-UHFFFAOYSA-N

> <FORMULA>
C44H65N9O9

> <MOLECULAR_WEIGHT>
864.058

> <EXACT_MASS>
863.490524709

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
93.91832239961926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-carbamimidamido-2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-7-methyloctylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)pentanoic acid

> <JCHEM_LOGP>
4.859365344464186

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.4224746786117124

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9392800508790473

> <JCHEM_PKA_STRONGEST_BASIC>
12.073869934686622

> <JCHEM_POLAR_SURFACE_AREA>
318.4

> <JCHEM_REFRACTIVITY>
244.8682

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-carbamimidamido-2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-7-methyloctylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      12.413  15.792   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.925  15.501   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.933  16.665   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.429  14.046   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.941  13.755   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.445  12.300   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.958  12.009   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.462  10.554   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.454   9.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.958   7.934   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      15.941   9.681   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      14.933   8.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.421   8.808   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.413   7.643   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.917   6.188   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.909   5.024   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.396   5.315   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.388   4.151   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.892   6.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.900   7.934   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.437   7.061   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.429   5.897   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      16.949   6.770   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      17.454   5.315   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.445   4.151   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.949   2.696   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      18.966   5.024   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      19.470   3.569   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      19.974   6.188   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      21.486   5.897   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.494   7.061   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.990   8.517   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.478   8.808   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.998   9.681   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.990   4.442   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      20.982   3.278   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      23.503   4.151   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      24.007   2.696   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.519   2.405   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.527   3.569   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.178   5.069   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      27.496   5.864   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      28.660   4.856   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.189   5.047   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      31.118   3.819   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      30.519   2.400   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.990   2.209   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.061   3.438   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.998   1.532   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      21.486   1.823   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0      23.503   0.077   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      22.494  -1.088   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.982  -0.796   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      19.974  -1.961   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.462  -1.670   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      17.454  -2.834   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      15.941  -2.543   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      14.933  -3.707   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      15.437  -1.088   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      22.998  -2.543   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      24.511  -2.834   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      21.990  -3.707   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14                                                       
CONECT   21   12   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   49                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   40   43                                                  
CONECT   49   38   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   60                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   52   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

View in JSmol

Synonyms

Value	Source
5-Carbamimidamido-2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-7-methyloctylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)pentanoate	Generator

Chemical Formula

C₄₄H₆₅N₉O₉

Average Mass

864.0580 Da

Monoisotopic Mass

863.49052 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCC(O)=NC(CC1=CC=C(O)C=C1)C(O)=NC(CO)C(O)=NC(CC(C)C)C(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=NC(CCCNC(N)=N)C(O)=O

InChI Identifier

InChI=1S/C44H65N9O9/c1-26(2)11-6-5-7-15-38(56)49-35(22-28-16-18-30(55)19-17-28)40(58)53-37(25-54)42(60)51-34(21-27(3)4)39(57)52-36(23-29-24-48-32-13-9-8-12-31(29)32)41(59)50-33(43(61)62)14-10-20-47-44(45)46/h8-9,12-13,16-19,24,26-27,33-37,48,54-55H,5-7,10-11,14-15,20-23,25H2,1-4H3,(H,49,56)(H,50,59)(H,51,60)(H,52,57)(H,53,58)(H,61,62)(H4,45,46,47)

InChI Key

BEFCZECQSOKHON-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, 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
Brevibacillus laterosporus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Arginine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Amphetamine or derivatives
3-alkylindole
Indole
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Guanidine
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Azacycle
Carboxylic acid
Primary alcohol
Imine
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxide
Organic oxygen compound
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	4.86	ChemAxon
pKa (Strongest Acidic)	2.94	ChemAxon
pKa (Strongest Basic)	12.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	318.4 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	244.87 m³·mol⁻¹	ChemAxon
Polarizability	93.92 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

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

74218965

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-carbamimidamido-2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-7-methyloctylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-(1h-indol-3-yl)propylidene}amino)pentanoic acid (NP0328184)

MOL for NP0328184 (5-carbamimidamido-2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-7-methyloctylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-(1h-indol-3-yl)propylidene}amino)pentanoic acid)

3D MOL for NP0328184 (5-carbamimidamido-2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-7-methyloctylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-(1h-indol-3-yl)propylidene}amino)pentanoic acid)

3D SDF for NP0328184 (5-carbamimidamido-2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-7-methyloctylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-(1h-indol-3-yl)propylidene}amino)pentanoic acid)

3D-SDF for NP0328184 (5-carbamimidamido-2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-7-methyloctylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-(1h-indol-3-yl)propylidene}amino)pentanoic acid)

PDB for NP0328184 (5-carbamimidamido-2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-7-methyloctylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-(1h-indol-3-yl)propylidene}amino)pentanoic acid)

3D PDB for NP0328184 (5-carbamimidamido-2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-7-methyloctylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-(1h-indol-3-yl)propylidene}amino)pentanoic acid)

SMILES for NP0328184 (5-carbamimidamido-2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-7-methyloctylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-(1h-indol-3-yl)propylidene}amino)pentanoic acid)

INCHI for NP0328184 (5-carbamimidamido-2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-7-methyloctylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-(1h-indol-3-yl)propylidene}amino)pentanoic acid)

Structure for NP0328184 (5-carbamimidamido-2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-7-methyloctylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-(1h-indol-3-yl)propylidene}amino)pentanoic acid)

3D Structure for NP0328184 (5-carbamimidamido-2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-7-methyloctylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-(1h-indol-3-yl)propylidene}amino)pentanoic acid)