NP-MRD: Showing NP-Card for methyl (2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoate (NP0245979)

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Record Information

Version

2.0

Created at

2022-09-07 07:16:15 UTC

Updated at

2022-09-07 07:16:15 UTC

NP-MRD ID

NP0245979

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoate

Description

Anabaenopeptin MM850 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Anabaenopeptin MM850.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072209162D          

 61 63  0  0  1  0            999 V2000
   -1.7751   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050    0.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553    0.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    1.6471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9650    1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249    1.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853    1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254    0.7117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    0.2439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    1.6471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152    2.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954    1.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654    2.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4755    2.5826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0550    1.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2246    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8439    1.8743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6256    1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7879    0.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2449    2.1556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4072    1.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1889    1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3513    0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1330    0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7523    0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5899    1.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8082    1.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0265    1.8918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6459    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4275    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4835    3.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1028    3.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7018    3.5095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0825    2.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5394    4.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1587    4.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7577    4.5821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5953    5.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2147    5.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0523    6.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6716    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5092    8.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7275    8.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651    9.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1082    7.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2706    7.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1384    4.0371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3567    4.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1944    5.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7374    3.7558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5751    4.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7934    4.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7557    5.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9557    4.0197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364    3.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607    3.7553    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
  3  4  2  0  0  0  0
  3  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
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  4  0  0  0
 14 16  2  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  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
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  4  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  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
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 45 51  1  0  0  0  0
 42 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  4  0  0  0
 53 55  1  0  0  0  0
 55 56  1  1  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 55 59  1  0  0  0  0
 59 60  2  0  0  0  0
 17 60  1  0  0  0  0
 60 61  1  4  0  0  0
M  END

     RDKit          3D

123125  0  0  0  0  0  0  0  0999 V2000
   10.1145   -2.3735    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6828   -2.1196    1.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1014   -0.9626    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8856   -0.7991    2.5140 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8132    0.1976    0.5740 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8251    1.1828    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4124    0.6411    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1234    0.2478   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7461   -0.3098   -0.6924 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7054    0.6519   -0.5362 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854    0.3207   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -0.3994   -2.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481    0.6659   -0.3724 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800    0.3992   -0.7359 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8317   -1.1055   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108   -1.5519   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -2.0830    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380   -2.5287    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137   -3.2280   -0.6783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -3.4652   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078   -4.1529   -2.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740   -2.9949   -0.7540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8235   -4.2245   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769   -5.1329    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -4.9385    1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -5.7814    2.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -6.8250    2.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -6.9796    1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653   -6.1441    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6530   -2.2615   -1.8035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2083   -1.1314   -1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3492   -0.9716    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130    1.0153   -0.6601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8837    1.4502   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160    1.9636   -1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7688    2.8155   -1.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701    2.0547   -0.3732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1420    2.3845    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712    3.6471    1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669    3.9936    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5244    4.7447    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8372    5.1100    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7786    4.7309    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0565    3.6246    2.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    2.8508   -1.2153 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4492   -1.6401    0.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3744   -2.5964    0.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5036   -0.3462    3.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3540    0.3092   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0870    1.5255    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0037   -5.6454    3.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1267   -7.7884    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494   -6.3413   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0741    0.4218   -2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602   -0.4099    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072209162D          

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M  END
> <DATABASE_ID>
NP0245979

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@H](CCCNC(N)=N)NC(O)=N[C@@H]1CCCCN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)N=C(O)[C@@H](N=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H62N10O9/c1-25(2)34-38(57)47-31(21-18-27-16-19-29(53)20-17-27)39(58)52(4)26(3)35(54)48-33(24-28-12-7-6-8-13-28)36(55)45-22-10-9-14-30(37(56)51-34)49-42(60)50-32(40(59)61-5)15-11-23-46-41(43)44/h6-8,12-13,16-17,19-20,25-26,30-34,53H,9-11,14-15,18,21-24H2,1-5H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H4,43,44,46)(H2,49,50,60)/t26-,30+,31-,32-,33-,34-/m0/s1

> <INCHI_KEY>
GNKSRNVMNRVEML-NCUXDPMLSA-N

> <FORMULA>
C42H62N10O9

> <MOLECULAR_WEIGHT>
851.019

> <EXACT_MASS>
850.470123616

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
88.05679561500199

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoate

> <JCHEM_LOGP>
2.9415145369549376

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.268567066402199

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7515947093460165

> <JCHEM_PKA_STRONGEST_BASIC>
12.074326267757604

> <JCHEM_POLAR_SURFACE_AREA>
303.72

> <JCHEM_REFRACTIVITY>
237.9105000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.314  -1.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.809   0.455   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.818   1.619   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.330   1.328   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.314   3.075   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.801   3.366   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.793   2.202   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.719   2.493   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.727   1.328   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.240   1.619   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.248   0.455   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       3.744   3.075   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -4.322   4.239   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -5.834   3.948   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.338   2.493   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -6.842   5.112   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -8.354   4.821   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.569   3.496   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.587   2.340   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.001   2.950   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.619   2.481   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0     -12.775   3.499   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0     -14.234   3.006   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -14.537   1.496   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -15.390   4.024   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -15.694   2.514   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -17.153   2.021   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -17.456   0.512   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -18.915   0.019   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -20.071   1.037   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -19.768   2.546   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -18.309   3.039   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0     -16.850   3.531   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0     -18.006   4.549   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -19.465   4.056   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -17.702   6.059   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -18.859   7.076   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0     -16.243   6.551   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0     -15.087   5.534   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -15.940   8.061   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -17.096   9.078   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -14.481   8.553   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -14.178  10.063   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -15.334  11.081   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -15.031  12.591   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -16.187  13.608   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -15.884  15.118   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -14.425  15.610   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -14.122  17.120   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -13.269  14.593   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -13.572  13.083   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0     -13.325   7.536   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0     -11.866   8.028   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -11.563   9.538   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -10.710   7.011   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -10.407   8.521   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.948   9.013   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.744  10.023   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      -9.251   7.503   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      -8.095   6.486   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -6.647   7.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    5   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   60                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   25   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   52                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   45                                                       
CONECT   52   42   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   59                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   55   60                                                       
CONECT   60   59   17   61                                                  
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₂N₁₀O₉

Average Mass

851.0190 Da

Monoisotopic Mass

850.47012 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@H](CCCNC(N)=N)NC(O)=N[C@@H]1CCCCN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)N=C(O)[C@@H](N=C1O)C(C)C

InChI Identifier

InChI=1S/C42H62N10O9/c1-25(2)34-38(57)47-31(21-18-27-16-19-29(53)20-17-27)39(58)52(4)26(3)35(54)48-33(24-28-12-7-6-8-13-28)36(55)45-22-10-9-14-30(37(56)51-34)49-42(60)50-32(40(59)61-5)15-11-23-46-41(43)44/h6-8,12-13,16-17,19-20,25-26,30-34,53H,9-11,14-15,18,21-24H2,1-5H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H4,43,44,46)(H2,49,50,60)/t26-,30+,31-,32-,33-,34-/m0/s1

InChI Key

GNKSRNVMNRVEML-NCUXDPMLSA-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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Alpha-amino acid ester
Macrolactam
N-carbamoyl-alpha-amino acid
N-carbamoyl-alpha-amino acid or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Tertiary carboxylic acid amide
Methyl ester
Carboxamide group
Carboxylic acid ester
Guanidine
Lactam
Carbonic acid derivative
Secondary carboxylic acid amide
Urea
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
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

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

78436687

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50924069

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoate (NP0245979)

MOL for NP0245979 (methyl (2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoate)

3D MOL for NP0245979 (methyl (2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoate)

3D SDF for NP0245979 (methyl (2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoate)

3D-SDF for NP0245979 (methyl (2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoate)

PDB for NP0245979 (methyl (2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoate)

3D PDB for NP0245979 (methyl (2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoate)

SMILES for NP0245979 (methyl (2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoate)

INCHI for NP0245979 (methyl (2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoate)

Structure for NP0245979 (methyl (2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoate)

3D Structure for NP0245979 (methyl (2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoate)