NP-MRD: Showing NP-Card for [(3s,6s,12s)-9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-[(2e)-pent-2-en-1-yl]-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl]acetic acid (NP0170486)

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Record Information

Version

1.0

Created at

2022-09-03 06:39:57 UTC

Updated at

2022-09-03 06:39:58 UTC

NP-MRD ID

NP0170486

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(3s,6s,12s)-9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-[(2e)-pent-2-en-1-yl]-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl]acetic acid

Description

Banyasin A belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. It was first documented in 2015 (PMID: 25853121). Based on a literature review very few articles have been published on Banyasin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032208392D          

 51 52  0  0  1  0            999 V2000
   -0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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
   -2.8579   -1.6500    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
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 C   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
    5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 43 45  2  0  0  0  0
 45 46  1  4  0  0  0
 35 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  4  0  0  0
 48 50  1  0  0  0  0
  6 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

102103  0  0  0  0  0  0  0  0999 V2000
    7.1535   -0.9663   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134   -0.9730   -1.1410 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6137   -8.1774   -1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5203    3.6388    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7822   -1.0570   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8944   -1.2063   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 17  1  0
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 30 32  1  0
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 37 38  1  0
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  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  3 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 43 38  1  0
 19 73  1  0
 19 74  1  0
 19 75  1  0
 18 71  1  0
 18 72  1  0
 17 70  1  0
 16 69  1  0
 15 67  1  0
 15 68  1  0
 14 66  1  6
 22 76  1  0
 23 77  1  1
 24 78  1  0
 24 79  1  0
 24 80  1  0
 27 81  1  0
 28 82  1  1
 29 83  1  0
 29 84  1  0
 32 85  1  0
 35 86  1  0
 36 87  1  6
 37 88  1  0
 37 89  1  0
 39 90  1  0
 40 91  1  0
 41 92  1  0
 42 93  1  0
 43 94  1  0
 45 95  1  0
 45 96  1  0
 45 97  1  0
  8 60  1  1
  7 58  1  0
  7 59  1  0
  6 56  1  0
  6 57  1  0
  5 54  1  0
  5 55  1  0
  4 53  1  0
  2  1  1  0
 48 98  1  0
 50 99  1  0
 52100  1  0
 52101  1  0
 52102  1  0
 11 61  1  0
 12 62  1  1
 13 63  1  0
 13 64  1  0
 13 65  1  0
M  END


  Mrv1652309032208392D          

 51 52  0  0  1  0            999 V2000
   -0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   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
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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
   -2.8579   -1.6500    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
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   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
    5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  4  0  0  0
 35 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  4  0  0  0
 48 50  1  0  0  0  0
  6 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0170486

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C\CC1N=C(O)[C@H](C)N=C(O)[C@H](CC(O)=O)N=C(O)C(CC2=CC=CC=C2)N(C)C(=O)[C@H](CCCNC(=N)NC(O)=NC)N=C(O)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C34H51N9O8/c1-6-7-9-15-23-20(2)28(46)40-24(16-12-17-37-33(35)42-34(51)36-4)32(50)43(5)26(18-22-13-10-8-11-14-22)31(49)41-25(19-27(44)45)30(48)38-21(3)29(47)39-23/h7-11,13-14,20-21,23-26H,6,12,15-19H2,1-5H3,(H,38,48)(H,39,47)(H,40,46)(H,41,49)(H,44,45)(H4,35,36,37,42,51)/b9-7+/t20?,21-,23?,24-,25-,26?/m0/s1

> <INCHI_KEY>
OPFHYLNKVKPGNV-HUUBDTTPSA-N

> <FORMULA>
C34H51N9O8

> <MOLECULAR_WEIGHT>
713.837

> <EXACT_MASS>
713.386059638

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.12716158781774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,6S,12S)-9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-C-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-[(2E)-pent-2-en-1-yl]-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl]acetic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
0.18319495305077124

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.150889186459828

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.76922317119545

> <JCHEM_PKA_STRONGEST_BASIC>
15.000530466344976

> <JCHEM_POLAR_SURFACE_AREA>
268.46999999999997

> <JCHEM_REFRACTIVITY>
199.73200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6S,12S)-9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-C-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-[(2E)-pent-2-en-1-yl]-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.000 -15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334 -11.550   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.334 -10.010   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      -4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       9.336  -5.390   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0       8.002  -7.700   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   50                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   23   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   35   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    6   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₁N₉O₈

Average Mass

713.8370 Da

Monoisotopic Mass

713.38606 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC\C=C\CC1N=C(O)[C@H](C)N=C(O)[C@H](CC(O)=O)N=C(O)C(CC2=CC=CC=C2)N(C)C(=O)[C@H](CCCNC(=N)NC(O)=NC)N=C(O)C1C

InChI Identifier

InChI=1S/C34H51N9O8/c1-6-7-9-15-23-20(2)28(46)40-24(16-12-17-37-33(35)42-34(51)36-4)32(50)43(5)26(18-22-13-10-8-11-14-22)31(49)41-25(19-27(44)45)30(48)38-21(3)29(47)39-23/h7-11,13-14,20-21,23-26H,6,12,15-19H2,1-5H3,(H,38,48)(H,39,47)(H,40,46)(H,41,49)(H,44,45)(H4,35,36,37,42,51)/b9-7+/t20?,21-,23?,24-,25-,26?/m0/s1

InChI Key

OPFHYLNKVKPGNV-HUUBDTTPSA-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 hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Macrolactam
Alpha-amino acid or derivatives
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Lactam
Isourea
Guanidine
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.47	ALOGPS
logS	-4.2	ALOGPS

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

78445147

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585515

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gao X, Ren Q, Choi S, Xu Z, Ye T: Total synthesis of the putative structure of the proposed Banyasin A. Front Chem. 2015 Mar 17;3:19. doi: 10.3389/fchem.2015.00019. eCollection 2015. [PubMed:25853121 ]
LOTUS database [Link]

Showing NP-Card for [(3s,6s,12s)-9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-[(2e)-pent-2-en-1-yl]-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl]acetic acid (NP0170486)

MOL for NP0170486 ([(3s,6s,12s)-9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-[(2e)-pent-2-en-1-yl]-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl]acetic acid)

3D MOL for NP0170486 ([(3s,6s,12s)-9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-[(2e)-pent-2-en-1-yl]-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl]acetic acid)

3D SDF for NP0170486 ([(3s,6s,12s)-9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-[(2e)-pent-2-en-1-yl]-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl]acetic acid)

3D-SDF for NP0170486 ([(3s,6s,12s)-9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-[(2e)-pent-2-en-1-yl]-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl]acetic acid)

PDB for NP0170486 ([(3s,6s,12s)-9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-[(2e)-pent-2-en-1-yl]-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl]acetic acid)

3D PDB for NP0170486 ([(3s,6s,12s)-9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-[(2e)-pent-2-en-1-yl]-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl]acetic acid)

SMILES for NP0170486 ([(3s,6s,12s)-9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-[(2e)-pent-2-en-1-yl]-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl]acetic acid)

INCHI for NP0170486 ([(3s,6s,12s)-9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-[(2e)-pent-2-en-1-yl]-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl]acetic acid)

Structure for NP0170486 ([(3s,6s,12s)-9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-[(2e)-pent-2-en-1-yl]-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl]acetic acid)

3D Structure for NP0170486 ([(3s,6s,12s)-9-benzyl-2,5,8,14-tetrahydroxy-3,10,15-trimethyl-12-[3-({[(methyl-c-hydroxycarbonimidoyl)amino]methanimidoyl}amino)propyl]-11-oxo-16-[(2e)-pent-2-en-1-yl]-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,13-tetraen-6-yl]acetic acid)