NP-MRD: Showing NP-Card for Nostamide D (NP0017009)

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Record Information

Version

2.0

Created at

2021-01-06 01:50:43 UTC

Updated at

2021-07-15 17:24:18 UTC

NP-MRD ID

NP0017009

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nostamide D

Provided By

NPAtlas

Description

Nostamide D belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Nostamide D is found in Nostoc sp. CENA543. Based on a literature review very few articles have been published on Nostamide D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107243D          

115117  0  0  0  0            999 V2000
    1.7951    5.1548   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    4.3473    0.0577 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8391    3.0641   -0.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6681    2.2981   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777    2.2881    1.0241 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7532    1.8677    1.7425 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    0.6895    2.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    0.3155    3.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888   -0.2815    1.3117 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5304    0.1643    1.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896   -0.4837    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242   -1.4688   -0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626   -0.0177    0.3119 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157   -0.6743   -0.5479 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3462   -1.8983    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526   -2.0658    1.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705   -2.7434   -0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0065    0.1726   -0.8493 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7776    0.4930    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8820   -0.5171   -1.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -0.7675    0.0334 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5095   -2.3091    0.0452 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2193   -2.8458    0.5672 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3289   -3.4556   -0.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8486   -2.5889   -0.7212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026   -2.7197   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062   -1.8682    0.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026   -3.6801   -0.4637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0072   -5.0063    0.2255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1125   -5.9301   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196   -6.6721   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1324   -7.5635   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1782   -7.7578   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1841   -7.0460    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621   -6.1423    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845   -3.1319   -0.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922   -2.1175   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4493   -2.3095   -0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6526   -0.8488   -1.2773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4598   -0.4880   -2.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9393    0.1640   -0.2469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3342    0.3429    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506    0.9043    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731    0.9486    1.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    1.6752   -0.2035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0798    3.1025   -0.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1879    3.6547    1.3568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4533    5.1371    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    5.6412    1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004    7.0091    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114    7.8707    1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251    7.3593    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    5.9934    1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    1.1002    0.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    1.2944    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    0.4698    1.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    5.3225   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    4.7681   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    6.1859   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    4.9789    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008    4.0807    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    3.3135   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    1.4017   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    2.8764   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    1.9620   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    3.0869    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777    2.7682    2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -1.2698    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760    1.0575    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1120    0.7789    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366   -1.1014   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0710   -3.1239    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629    1.1350   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6116    1.5355    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8689    0.3221    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3646   -0.1516    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4014    0.1780   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2317   -1.2129   -2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6227   -1.1606   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   -0.3855   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954   -0.3911   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559   -2.7052   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878   -2.6164    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -3.5934    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -2.0253    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434   -3.4885   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.4885   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6349   -1.7609   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850   -3.9422   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186   -4.7974    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -5.5345   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -6.5442   -1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524   -8.1434   -2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9821   -8.4758   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9907   -7.1811    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434   -5.6374    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104   -3.5383    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674   -0.8792   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8557    0.5262   -2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8415   -0.6187   -3.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3223   -1.1848   -2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9952    0.3721   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5684    1.2355    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6171   -0.5557    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    1.5110   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063    3.2879   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    3.7318   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2195    3.5534    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654    4.9879    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8999    7.4581    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300    8.9407    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    7.9961    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    5.6257    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    0.2464   -0.5979 H   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  1  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
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 18 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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M  END

     RDKit          3D

115117  0  0  0  0  0  0  0  0999 V2000
    1.7951    5.1548   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    4.3473    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    3.0641   -0.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6681    2.2981   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777    2.2881    1.0241 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7532    1.8677    1.7425 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    0.6895    2.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1888   -0.2815    1.3117 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.8157   -0.6743   -0.5479 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3462   -1.8983    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526   -2.0658    1.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705   -2.7434   -0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0065    0.1726   -0.8493 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7776    0.4930    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8820   -0.5171   -1.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -0.7675    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -2.3091    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193   -2.8458    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289   -3.4556   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486   -2.5889   -0.7212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026   -2.7197   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107243D          

115117  0  0  0  0            999 V2000
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 54115  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017009

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H59N7O8/c1-7-26(4)34-38(52)43-31(22-21-28-16-10-8-11-17-28)39(53)48(6)27(5)35(49)44-32(24-29-18-12-9-13-19-29)36(50)42-23-15-14-20-30(37(51)46-34)45-41(56)47-33(25(2)3)40(54)55/h8-13,16-19,25-27,30-34H,7,14-15,20-24H2,1-6H3,(H,42,50)(H,43,52)(H,44,49)(H,46,51)(H,54,55)(H2,45,47,56)/t26-,27-,30-,31-,32-,33+,34+/m1/s1

> <INCHI_KEY>
DPIGYJZDLCREAR-UHFFFAOYSA-N

> <FORMULA>
C41H59N7O8

> <MOLECULAR_WEIGHT>
777.964

> <EXACT_MASS>
777.442511888

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
85.86535167979602

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(3R,6R,9R,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylbutanoic acid

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
3.141685584333334

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.950486164244973

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.822212939424711

> <JCHEM_POLAR_SURFACE_AREA>
215.14000000000001

> <JCHEM_REFRACTIVITY>
208.7228

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(3R,6R,9R,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115117  0  0  0  0  0  0  0  0999 V2000
    1.7951    5.1548   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    4.3473    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    3.0641   -0.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6681    2.2981   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777    2.2881    1.0241 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7532    1.8677    1.7425 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    0.6895    2.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    0.3155    3.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888   -0.2815    1.3117 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5304    0.1643    1.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896   -0.4837    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242   -1.4688   -0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626   -0.0177    0.3119 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157   -0.6743   -0.5479 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3462   -1.8983    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526   -2.0658    1.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705   -2.7434   -0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0065    0.1726   -0.8493 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7776    0.4930    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8820   -0.5171   -1.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -0.7675    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -2.3091    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193   -2.8458    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289   -3.4556   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486   -2.5889   -0.7212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026   -2.7197   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062   -1.8682    0.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026   -3.6801   -0.4637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0072   -5.0063    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1125   -5.9301   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196   -6.6721   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1324   -7.5635   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1782   -7.7578   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1841   -7.0460    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621   -6.1423    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845   -3.1319   -0.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922   -2.1175   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4493   -2.3095   -0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6526   -0.8488   -1.2773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4598   -0.4880   -2.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9393    0.1640   -0.2469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3342    0.3429    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506    0.9043    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731    0.9486    1.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    1.6752   -0.2035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0798    3.1025   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879    3.6547    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533    5.1371    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    5.6412    1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004    7.0091    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114    7.8707    1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251    7.3593    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    5.9934    1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    1.1002    0.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    1.2944    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    0.4698    1.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    5.3225   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    4.7681   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    6.1859   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    4.9789    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008    4.0807    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    3.3135   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    1.4017   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    2.8764   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    1.9620   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    3.0869    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777    2.7682    2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -1.2698    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760    1.0575    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1120    0.7789    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366   -1.1014   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0710   -3.1239    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629    1.1350   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6116    1.5355    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8689    0.3221    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3646   -0.1516    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4014    0.1780   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2317   -1.2129   -2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6227   -1.1606   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   -0.3855   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954   -0.3911   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559   -2.7052   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878   -2.6164    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -3.5934    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -2.0253    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434   -3.4885   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.4885   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6349   -1.7609   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9186   -4.7974    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -5.5345   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -6.5442   -1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524   -8.1434   -2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9821   -8.4758   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9907   -7.1811    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9104   -3.5383    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674   -0.8792   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8557    0.5262   -2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8415   -0.6187   -3.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3223   -1.1848   -2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9952    0.3721   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5684    1.2355    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6171   -0.5557    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    1.5110   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063    3.2879   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    3.7318   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402    3.1598    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195    3.5534    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654    4.9879    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8999    7.4581    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300    8.9407    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    7.9961    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    5.6257    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    0.2464   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
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 14 15  1  0
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 18 19  1  0
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  9 21  1  0
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 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
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 51 52  1  0
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 45 54  1  0
 54 55  1  0
 55 56  2  0
 55  5  1  0
 35 30  1  0
 53 48  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  6
  4 63  1  0
  4 64  1  0
  4 65  1  0
  5 66  1  1
  6 67  1  0
  9 68  1  1
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 33 94  1  0
 34 95  1  0
 35 96  1  0
 36 97  1  0
 39 98  1  6
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 40100  1  0
 40101  1  0
 42102  1  0
 42103  1  0
 42104  1  0
 45105  1  6
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 46107  1  0
 47108  1  0
 47109  1  0
 49110  1  0
 50111  1  0
 51112  1  0
 52113  1  0
 53114  1  0
 54115  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       1.795   5.155  -1.190  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.614   4.347   0.058  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.839   3.064  -0.220  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.668   2.298  -1.220  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.578   2.288   1.024  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.753   1.868   1.742  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.362   0.690   2.082  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.216   0.316   3.320  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.189  -0.282   1.312  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.530   0.164   1.135  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.490  -0.484   0.340  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.224  -1.469  -0.361  0.00  0.00           O+0
HETATM   13  N   UNK     0       6.863  -0.018   0.312  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.816  -0.674  -0.548  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.346  -1.898   0.218  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.853  -2.066   1.362  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.271  -2.743  -0.278  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.007   0.173  -0.849  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.778   0.493   0.429  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.882  -0.517  -1.857  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.587  -0.768   0.033  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.510  -2.309   0.045  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.219  -2.846   0.567  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.329  -3.456  -0.521  0.00  0.00           C+0
HETATM   25  N   UNK     0      -0.849  -2.589  -0.721  0.00  0.00           N+0
HETATM   26  C   UNK     0      -2.103  -2.720  -0.175  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.406  -1.868   0.756  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.203  -3.680  -0.464  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.007  -5.006   0.226  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.112  -5.930  -0.087  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.120  -6.672  -1.278  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.132  -7.564  -1.561  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.178  -7.758  -0.680  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.184  -7.046   0.476  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.162  -6.142   0.769  0.00  0.00           C+0
HETATM   36  N   UNK     0      -4.484  -3.132  -0.067  0.00  0.00           N+0
HETATM   37  C   UNK     0      -5.192  -2.118  -0.741  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.449  -2.309  -0.911  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.653  -0.849  -1.277  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.460  -0.488  -2.509  0.00  0.00           C+0
HETATM   41  N   UNK     0      -4.939   0.164  -0.247  0.00  0.00           N+0
HETATM   42  C   UNK     0      -6.334   0.343   0.099  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.951   0.904   0.429  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.973   0.949   1.706  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.824   1.675  -0.204  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.080   3.103  -0.010  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.188   3.655   1.357  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.453   5.137   1.310  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.731   5.641   1.294  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.900   7.009   1.257  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.811   7.871   1.236  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.525   7.359   1.250  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.374   5.993   1.288  0.00  0.00           C+0
HETATM   54  N   UNK     0      -1.563   1.100   0.067  0.00  0.00           N+0
HETATM   55  C   UNK     0      -0.520   1.294   0.950  0.00  0.00           C+0
HETATM   56  O   UNK     0      -0.391   0.470   1.973  0.00  0.00           O+0
HETATM   57  H   UNK     0       0.812   5.322  -1.677  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.564   4.768  -1.857  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.120   6.186  -0.872  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.113   4.979   0.817  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.601   4.081   0.491  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.110   3.313  -0.767  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.076   1.402  -1.513  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.766   2.876  -2.175  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.627   1.962  -0.806  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.070   3.087   1.716  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.278   2.768   2.133  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.336  -1.270   1.895  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.876   1.058   1.648  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.112   0.779   0.913  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.337  -1.101  -1.413  0.00  0.00           H+0
HETATM   72  H   UNK     0      10.071  -3.124   0.218  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.663   1.135  -1.275  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.612   1.536   0.736  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.869   0.322   0.327  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.365  -0.152   1.257  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.401   0.178  -2.558  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.232  -1.213  -2.458  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.623  -1.161  -1.313  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.546  -0.386  -0.014  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.195  -0.391  -0.801  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.856  -2.705  -0.911  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.288  -2.616   0.822  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.361  -3.593   1.394  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.638  -2.025   1.028  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.943  -3.489  -1.426  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.047  -4.489  -0.265  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.635  -1.761  -1.375  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.285  -3.942  -1.552  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.919  -4.797   1.320  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.077  -5.535  -0.052  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.326  -6.544  -1.975  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.152  -8.143  -2.477  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.982  -8.476  -0.917  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.991  -7.181   1.182  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.243  -5.637   1.699  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.910  -3.538   0.825  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.567  -0.879  -1.492  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.856   0.526  -2.514  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.841  -0.619  -3.441  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.322  -1.185  -2.649  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.995   0.372  -0.799  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.568   1.236   0.672  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.617  -0.556   0.730  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.999   1.511  -1.336  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.106   3.288  -0.490  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.423   3.732  -0.680  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.940   3.160   2.004  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.220   3.553   1.878  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.565   4.988   1.310  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.900   7.458   1.246  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.930   8.941   1.209  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.646   7.996   1.235  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.351   5.626   1.300  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.381   0.246  -0.598  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3   60   61                                             
CONECT    3    2    4    5   62                                             
CONECT    4    3   63   64   65                                             
CONECT    5    3    6   55   66                                             
CONECT    6    5    7   67                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   21   68                                             
CONECT   10    9   11   69                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   70                                                  
CONECT   14   13   15   18   71                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   72                                                       
CONECT   18   14   19   20   73                                             
CONECT   19   18   74   75   76                                             
CONECT   20   18   77   78   79                                             
CONECT   21    9   22   80   81                                             
CONECT   22   21   23   82   83                                             
CONECT   23   22   24   84   85                                             
CONECT   24   23   25   86   87                                             
CONECT   25   24   26   88                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   36   89                                             
CONECT   29   28   30   90   91                                             
CONECT   30   29   31   35                                                  
CONECT   31   30   32   92                                                  
CONECT   32   31   33   93                                                  
CONECT   33   32   34   94                                                  
CONECT   34   33   35   95                                                  
CONECT   35   34   30   96                                                  
CONECT   36   28   37   97                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   98                                             
CONECT   40   39   99  100  101                                             
CONECT   41   39   42   43                                                  
CONECT   42   41  102  103  104                                             
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   54  105                                             
CONECT   46   45   47  106  107                                             
CONECT   47   46   48  108  109                                             
CONECT   48   47   49   53                                                  
CONECT   49   48   50  110                                                  
CONECT   50   49   51  111                                                  
CONECT   51   50   52  112                                                  
CONECT   52   51   53  113                                                  
CONECT   53   52   48  114                                                  
CONECT   54   45   55  115                                                  
CONECT   55   54   56    5                                                  
CONECT   56   55                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    6                                                            
CONECT   68    9                                                            
CONECT   69   10                                                            
CONECT   70   13                                                            
CONECT   71   14                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   19                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   21                                                            
CONECT   81   21                                                            
CONECT   82   22                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   23                                                            
CONECT   86   24                                                            
CONECT   87   24                                                            
CONECT   88   25                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   29                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   40                                                            
CONECT  101   40                                                            
CONECT  102   42                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   45                                                            
CONECT  106   46                                                            
CONECT  107   46                                                            
CONECT  108   47                                                            
CONECT  109   47                                                            
CONECT  110   49                                                            
CONECT  111   50                                                            
CONECT  112   51                                                            
CONECT  113   52                                                            
CONECT  114   53                                                            
CONECT  115   54                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  234    0
END

RDKit          3D

115117  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₁H₅₉N₇O₈

Average Mass

777.9640 Da

Monoisotopic Mass

777.44251 Da

IUPAC Name

(2S)-2-({[(3R,6R,9R,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylbutanoic acid

Traditional Name

(2S)-2-({[(3R,6R,9R,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C(CCCCNC(=O)C(CC2=CC=CC=C2)NC(=O)C(C)N(C)C(=O)C(CCC2=CC=CC=C2)NC1=O)NC(=O)NC(C(C)C)C(O)=O

InChI Identifier

InChI=1S/C41H59N7O8/c1-7-26(4)34-38(52)43-31(22-21-28-16-10-8-11-17-28)39(53)48(6)27(5)35(49)44-32(24-29-18-12-9-13-19-29)36(50)42-23-15-14-20-30(37(51)46-34)45-41(56)47-33(25(2)3)40(54)55/h8-13,16-19,25-27,30-34H,7,14-15,20-24H2,1-6H3,(H,42,50)(H,43,52)(H,44,49)(H,46,51)(H,54,55)(H2,45,47,56)

InChI Key

DPIGYJZDLCREAR-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Nostoc sp. CENA543	NPAtlas	28933529

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Valine or derivatives
Macrolactam
Alpha-amino acid or derivatives
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Lactam
Isourea
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
Carboximidic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	2.47	ALOGPS
logP	3.14	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	215.14 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	208.72 m³·mol⁻¹	ChemAxon
Polarizability	85.87 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

NPAtlas ID

NPA027285

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

146683658

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nostamide D (NP0017009)

MOL for NP0017009 (Nostamide D)

3D MOL for NP0017009 (Nostamide D)

3D SDF for NP0017009 (Nostamide D)

3D-SDF for NP0017009 (Nostamide D)

PDB for NP0017009 (Nostamide D)

3D PDB for NP0017009 (Nostamide D)

SMILES for NP0017009 (Nostamide D)

INCHI for NP0017009 (Nostamide D)

Structure for NP0017009 (Nostamide D)

3D Structure for NP0017009 (Nostamide D)