NP-MRD: Showing NP-Card for Nostocyclopeptide M1 (NP0009313)

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Record Information

Version

2.0

Created at

2020-12-09 06:43:50 UTC

Updated at

2021-07-15 17:02:54 UTC

NP-MRD ID

NP0009313

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nostocyclopeptide M1

Provided By

NPAtlas

Description

Nostocyclopeptide M1 is found in Nostoc. Nostocyclopeptide M1 was first documented in 2010 (PMID: 20575133).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120313D          

123128  0  0  0  0            999 V2000
    3.4719   -1.2186    2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378   -1.7659    1.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9051   -3.2229    1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204   -1.3245    0.0370 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0061    0.0971   -0.0999 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    0.9822   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698    1.4271   -1.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    1.5505   -1.7424 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5395    1.5258   -3.2542 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5124    2.5660   -3.6782 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4993    3.5541   -2.5454 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5910    3.0181   -1.5525 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    3.5921   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    4.5251    0.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206    3.1741   -0.2677 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3398    2.5273    1.0755 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7516    3.3636    2.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5893    2.6009    3.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361    4.2871   -0.4707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    4.5450    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    5.6324    0.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    3.7259   -0.1603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5131    3.3510    1.1545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8326    4.5096    2.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    4.9533    2.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624    6.0393    3.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    6.6949    3.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507    7.7991    4.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347    6.2803    2.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259    5.1802    1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482    2.7424   -1.1892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342    1.5667   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761    1.5659   -2.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    0.1589   -1.0374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8247    0.0062   -0.4557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9231    0.1775   -1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3535   -0.8904   -2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4045   -0.7912   -3.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0583    0.4088   -3.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1313    0.5279   -4.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6253    1.4797   -2.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5795    1.3802   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -0.6683   -2.1159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -1.8174   -2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -2.5983   -1.0046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5962   -3.4065   -0.4714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3042   -4.2001    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325   -3.6337    1.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950   -4.3416    3.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128   -5.6699    3.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -6.3880    4.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -6.2441    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193   -5.5364    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149   -2.0684   -0.0540 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -1.9051   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -0.7251   -0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -2.9768   -0.8960 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6724   -4.2407   -0.0036 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4801   -5.1943   -0.8322 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5050   -5.9728   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501   -4.2641   -1.8122 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0545   -2.9014   -1.1788 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766   -1.9913   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652   -1.5695   -2.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774   -0.2233    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767   -1.2755    3.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -1.9027    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212   -1.2639    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090   -3.4168    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -3.7665    2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515   -3.6485    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9211   -1.7718   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3951    0.5316    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    1.1793   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845    1.7924   -3.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    0.5191   -3.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799    2.1298   -3.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    3.0159   -4.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120    3.6954   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    4.5246   -2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758    2.3869   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    2.0706    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    1.6714    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    3.6346    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    4.2979    2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    1.9297    3.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    5.0569   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216    4.5332   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855    2.7936    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    2.6769    1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    4.4515    3.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783    6.3831    4.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    7.5903    5.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734    6.7999    2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7460    4.8793    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    3.0658   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    0.1063   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -0.8592    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025    0.8760    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805   -1.8834   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7436   -1.6485   -3.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9266    0.8000   -5.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1552    2.4453   -2.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536    2.2458   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505   -2.2370   -3.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   -3.4567   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -4.2104   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -2.9329   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   -2.5883    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -3.8895    4.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098   -6.9014    4.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -7.2764    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -5.9754   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -1.7897    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011   -3.3863   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -4.5757    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -3.9685    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -5.8698   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -7.0487   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176   -5.7124    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516   -5.7868   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217   -4.1880   -2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215   -4.6178   -2.0420 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12  8  1  0  0  0  0
 30 24  1  0  0  0  0
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M  END

     RDKit          3D

123128  0  0  0  0  0  0  0  0999 V2000
    3.4719   -1.2186    2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378   -1.7659    1.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9051   -3.2229    1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204   -1.3245    0.0370 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0061    0.0971   -0.0999 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    0.9822   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698    1.4271   -1.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    1.5505   -1.7424 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5395    1.5258   -3.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    2.5660   -3.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993    3.5541   -2.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910    3.0181   -1.5525 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    3.5921   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    4.5251    0.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206    3.1741   -0.2677 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120313D          

123128  0  0  0  0            999 V2000
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    1.3043   -0.7251   -0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -2.9768   -0.8960 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6724   -4.2407   -0.0036 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4801   -5.1943   -0.8322 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1501   -4.2641   -1.8122 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0545   -2.9014   -1.1788 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766   -1.9913   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652   -1.5695   -2.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0515   -3.6485    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9211   -1.7718   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3951    0.5316    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0009313

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(\N=C1\[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])O[H])C([H])([H])C([H])([H])C3([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H59N7O10/c1-27(2)41-47(64)54-26-28(3)21-40(54)45(62)49-32(22-29-6-12-33(56)13-7-29)25-48-37(23-30-8-14-34(57)15-9-30)42(59)51-38(24-31-10-16-35(58)17-11-31)43(60)50-36(18-20-55)46(63)53-19-4-5-39(53)44(61)52-41/h6-17,25,27-28,32,36-41,55-58H,4-5,18-24,26H2,1-3H3,(H,49,62)(H,50,60)(H,51,59)(H,52,61)/b48-25-/t28-,32-,36+,37+,38-,39-,40-,41-/m0/s1

> <INCHI_KEY>
DVUWQGYGLZYWGL-NEYKJXBTSA-N

> <FORMULA>
C47H59N7O10

> <MOLECULAR_WEIGHT>
882.028

> <EXACT_MASS>
881.432341128

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
93.73744520007506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,12R,15S,18R,19Z,24S,26S)-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-26-methyl-3-(propan-2-yl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0^{6,10}]heptacos-19-ene-2,5,11,14,17,23-hexone

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.7744870066666674

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.502338590389831

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.02573250627895

> <JCHEM_PKA_STRONGEST_BASIC>
3.5067007225398306

> <JCHEM_POLAR_SURFACE_AREA>
250.29999999999995

> <JCHEM_REFRACTIVITY>
235.44549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,12R,15S,18R,19Z,24S,26S)-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-3-isopropyl-26-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0^{6,10}]heptacos-19-ene-2,5,11,14,17,23-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

123128  0  0  0  0  0  0  0  0999 V2000
    3.4719   -1.2186    2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378   -1.7659    1.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9051   -3.2229    1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204   -1.3245    0.0370 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0061    0.0971   -0.0999 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    0.9822   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698    1.4271   -1.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    1.5505   -1.7424 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5395    1.5258   -3.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    2.5660   -3.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993    3.5541   -2.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910    3.0181   -1.5525 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    3.5921   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    4.5251    0.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206    3.1741   -0.2677 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3398    2.5273    1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    3.3636    2.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    2.6009    3.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361    4.2871   -0.4707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    4.5450    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    5.6324    0.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    3.7259   -0.1603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5131    3.3510    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326    4.5096    2.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    4.9533    2.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624    6.0393    3.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    6.6949    3.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507    7.7991    4.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347    6.2803    2.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259    5.1802    1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482    2.7424   -1.1892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342    1.5667   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761    1.5659   -2.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    0.1589   -1.0374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8247    0.0062   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231    0.1775   -1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3535   -0.8904   -2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4045   -0.7912   -3.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0583    0.4088   -3.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1313    0.5279   -4.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6253    1.4797   -2.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       3.472  -1.219   2.196  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.638  -1.766   1.444  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.905  -3.223   1.634  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.820  -1.325   0.037  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.006   0.097  -0.100  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.816   0.982  -1.151  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.870   1.427  -1.759  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.586   1.551  -1.742  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.539   1.526  -3.254  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.512   2.566  -3.678  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.499   3.554  -2.545  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.591   3.018  -1.553  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.814   3.592  -0.552  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.275   4.525   0.180  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.421   3.174  -0.268  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.340   2.527   1.075  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.752   3.364   2.234  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.589   2.601   3.416  0.00  0.00           O+0
HETATM   19  N   UNK     0       0.536   4.287  -0.471  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.736   4.545   0.006  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.888   5.632   0.682  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.982   3.726  -0.160  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.513   3.351   1.155  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.833   4.510   2.031  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.973   4.953   2.997  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.262   6.039   3.813  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.448   6.695   3.652  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.751   7.799   4.476  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.335   6.280   2.695  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.026   5.180   1.879  0.00  0.00           C+0
HETATM   31  N   UNK     0      -1.848   2.742  -1.189  0.00  0.00           N+0
HETATM   32  C   UNK     0      -2.434   1.567  -1.588  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.176   1.566  -2.681  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.430   0.159  -1.037  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.825   0.006  -0.456  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.923   0.178  -1.403  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.354  -0.890  -2.154  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.404  -0.791  -3.035  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.058   0.409  -3.183  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.131   0.528  -4.075  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.625   1.480  -2.429  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.580   1.380  -1.553  0.00  0.00           C+0
HETATM   43  N   UNK     0      -2.168  -0.668  -2.116  0.00  0.00           N+0
HETATM   44  C   UNK     0      -1.768  -1.817  -2.177  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.466  -2.598  -1.005  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.596  -3.406  -0.471  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.304  -4.200   0.724  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.433  -3.634   1.973  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.195  -4.342   3.140  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.813  -5.670   3.103  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.572  -6.388   4.280  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.683  -6.244   1.860  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.919  -5.536   0.709  0.00  0.00           C+0
HETATM   54  N   UNK     0      -0.515  -2.068  -0.054  0.00  0.00           N+0
HETATM   55  C   UNK     0       0.900  -1.905  -0.352  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.304  -0.725  -0.061  0.00  0.00           O+0
HETATM   57  C   UNK     0       1.660  -2.977  -0.896  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.672  -4.241  -0.004  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.480  -5.194  -0.832  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.505  -5.973  -0.046  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.150  -4.264  -1.812  0.00  0.00           C+0
HETATM   62  N   UNK     0       3.054  -2.901  -1.179  0.00  0.00           N+0
HETATM   63  C   UNK     0       4.077  -1.991  -1.034  0.00  0.00           C+0
HETATM   64  O   UNK     0       4.565  -1.569  -2.194  0.00  0.00           O+0
HETATM   65  H   UNK     0       3.177  -0.223   1.871  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.677  -1.276   3.292  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.607  -1.903   2.044  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.521  -1.264   2.004  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.909  -3.417   2.115  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.191  -3.767   2.248  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.051  -3.648   0.599  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.921  -1.772  -0.130  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.395   0.532   0.821  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.663   1.179  -1.292  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.485   1.792  -3.519  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.760   0.519  -3.606  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.480   2.130  -3.917  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.132   3.016  -4.628  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.512   3.695  -2.109  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.203   4.525  -2.967  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.076   2.387  -0.998  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.373   2.071   1.277  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.070   1.671   1.032  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.830   3.635   2.249  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.201   4.298   2.385  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.339   1.930   3.483  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.946   5.057  -1.109  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.722   4.533  -0.554  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.486   2.794   1.106  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.864   2.677   1.746  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.030   4.452   3.153  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.578   6.383   4.575  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.241   7.590   5.347  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.273   6.800   2.567  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.746   4.879   1.135  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.041   3.066  -1.869  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.704   0.106  -0.199  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.937  -0.859   0.226  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.902   0.876   0.270  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.880  -1.883  -2.095  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.744  -1.649  -3.631  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.927   0.800  -5.040  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.155   2.445  -2.552  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.254   2.246  -0.966  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.651  -2.237  -3.216  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.807  -3.457  -1.439  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.801  -4.210  -1.282  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.586  -2.933  -0.435  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.735  -2.588   2.131  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.297  -3.890   4.119  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.310  -6.901   4.754  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.387  -7.276   1.801  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.821  -5.975  -0.294  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.870  -1.790   0.900  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.101  -3.386  -1.823  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.657  -4.576   0.188  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.242  -3.969   0.893  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.819  -5.870  -1.426  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.316  -7.049  -0.215  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.518  -5.712   1.030  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.552  -5.787  -0.409  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.522  -4.188  -2.739  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.122  -4.618  -2.042  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3    4   68                                             
CONECT    3    2   69   70   71                                             
CONECT    4    2    5   63   72                                             
CONECT    5    4    6   73                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12   74                                             
CONECT    9    8   10   75   76                                             
CONECT   10    9   11   77   78                                             
CONECT   11   10   12   79   80                                             
CONECT   12   11   13    8                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19   81                                             
CONECT   16   15   17   82   83                                             
CONECT   17   16   18   84   85                                             
CONECT   18   17   86                                                       
CONECT   19   15   20   87                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   31   88                                             
CONECT   23   22   24   89   90                                             
CONECT   24   23   25   30                                                  
CONECT   25   24   26   91                                                  
CONECT   26   25   27   92                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   93                                                       
CONECT   29   27   30   94                                                  
CONECT   30   29   24   95                                                  
CONECT   31   22   32   96                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   43   97                                             
CONECT   35   34   36   98   99                                             
CONECT   36   35   37   42                                                  
CONECT   37   36   38  100                                                  
CONECT   38   37   39  101                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39  102                                                       
CONECT   41   39   42  103                                                  
CONECT   42   41   36  104                                                  
CONECT   43   34   44                                                       
CONECT   44   43   45  105                                                  
CONECT   45   44   46   54  106                                             
CONECT   46   45   47  107  108                                             
CONECT   47   46   48   53                                                  
CONECT   48   47   49  109                                                  
CONECT   49   48   50  110                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50  111                                                       
CONECT   52   50   53  112                                                  
CONECT   53   52   47  113                                                  
CONECT   54   45   55  114                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   62  115                                             
CONECT   58   57   59  116  117                                             
CONECT   59   58   60   61  118                                             
CONECT   60   59  119  120  121                                             
CONECT   61   59   62  122  123                                             
CONECT   62   61   63   57                                                  
CONECT   63   62   64    4                                                  
CONECT   64   63                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    3                                                            
CONECT   70    3                                                            
CONECT   71    3                                                            
CONECT   72    4                                                            
CONECT   73    5                                                            
CONECT   74    8                                                            
CONECT   75    9                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   10                                                            
CONECT   79   11                                                            
CONECT   80   11                                                            
CONECT   81   15                                                            
CONECT   82   16                                                            
CONECT   83   16                                                            
CONECT   84   17                                                            
CONECT   85   17                                                            
CONECT   86   18                                                            
CONECT   87   19                                                            
CONECT   88   22                                                            
CONECT   89   23                                                            
CONECT   90   23                                                            
CONECT   91   25                                                            
CONECT   92   26                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   35                                                            
CONECT  100   37                                                            
CONECT  101   38                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   46                                                            
CONECT  108   46                                                            
CONECT  109   48                                                            
CONECT  110   49                                                            
CONECT  111   51                                                            
CONECT  112   52                                                            
CONECT  113   53                                                            
CONECT  114   54                                                            
CONECT  115   57                                                            
CONECT  116   58                                                            
CONECT  117   58                                                            
CONECT  118   59                                                            
CONECT  119   60                                                            
CONECT  120   60                                                            
CONECT  121   60                                                            
CONECT  122   61                                                            
CONECT  123   61                                                            
MASTER        0    0    0    0    0    0    0    0  123    0  256    0
END

RDKit          3D

123128  0  0  0  0  0  0  0  0999 V2000
    3.4719   -1.2186    2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378   -1.7659    1.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9051   -3.2229    1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204   -1.3245    0.0370 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0061    0.0971   -0.0999 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    0.9822   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698    1.4271   -1.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    1.5505   -1.7424 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5395    1.5258   -3.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    2.5660   -3.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993    3.5541   -2.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910    3.0181   -1.5525 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    3.5921   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    4.5251    0.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206    3.1741   -0.2677 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3398    2.5273    1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    3.3636    2.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    2.6009    3.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361    4.2871   -0.4707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    4.5450    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    5.6324    0.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    3.7259   -0.1603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5131    3.3510    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326    4.5096    2.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    4.9533    2.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624    6.0393    3.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    6.6949    3.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507    7.7991    4.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347    6.2803    2.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259    5.1802    1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482    2.7424   -1.1892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342    1.5667   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761    1.5659   -2.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    0.1589   -1.0374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8247    0.0062   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231    0.1775   -1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3535   -0.8904   -2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4045   -0.7912   -3.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0583    0.4088   -3.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1313    0.5279   -4.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6253    1.4797   -2.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5795    1.3802   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -0.6683   -2.1159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -1.8174   -2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -2.5983   -1.0046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5962   -3.4065   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042   -4.2001    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325   -3.6337    1.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950   -4.3416    3.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128   -5.6699    3.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -6.3880    4.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -6.2441    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193   -5.5364    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149   -2.0684   -0.0540 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -1.9051   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -0.7251   -0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -2.9768   -0.8960 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6724   -4.2407   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -5.1943   -0.8322 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5050   -5.9728   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501   -4.2641   -1.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545   -2.9014   -1.1788 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766   -1.9913   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652   -1.5695   -2.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774   -0.2233    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767   -1.2755    3.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -1.9027    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212   -1.2639    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090   -3.4168    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -3.7665    2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515   -3.6485    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9211   -1.7718   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3951    0.5316    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    1.1793   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845    1.7924   -3.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    0.5191   -3.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799    2.1298   -3.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    3.0159   -4.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120    3.6954   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    4.5246   -2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758    2.3869   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    2.0706    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    1.6714    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    3.6346    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    4.2979    2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    1.9297    3.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    5.0569   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216    4.5332   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855    2.7936    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    2.6769    1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5783    6.3831    4.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    7.5903    5.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734    6.7999    2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7460    4.8793    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    3.0658   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    0.1063   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -0.8592    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025    0.8760    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805   -1.8834   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7436   -1.6485   -3.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9266    0.8000   -5.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1552    2.4453   -2.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536    2.2458   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505   -2.2370   -3.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   -3.4567   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -4.2104   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -2.9329   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   -2.5883    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -3.8895    4.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098   -6.9014    4.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -7.2764    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -5.9754   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -1.7897    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011   -3.3863   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -4.5757    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -3.9685    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -5.8698   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -7.0487   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176   -5.7124    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516   -5.7868   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217   -4.1880   -2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215   -4.6178   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₇H₅₉N₇O₁₀

Average Mass

882.0280 Da

Monoisotopic Mass

881.43234 Da

IUPAC Name

(6S,12R,15S,18R,19Z,24S,26S)-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-26-methyl-3-(propan-2-yl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0^{6,10}]heptacos-19-ene-2,5,11,14,17,23-hexone

Traditional Name

(6S,12R,15S,18R,19Z,24S,26S)-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-3-isopropyl-26-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0^{6,10}]heptacos-19-ene-2,5,11,14,17,23-hexone

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCO)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)\N=C/C(CC2=CC=C(O)C=C2)NC(=O)C2C[C@H](C)CN2C1=O

InChI Identifier

InChI=1S/C47H59N7O10/c1-27(2)41-47(64)54-26-28(3)21-40(54)45(62)49-32(22-29-6-12-33(56)13-7-29)25-48-37(23-30-8-14-34(57)15-9-30)42(59)51-38(24-31-10-16-35(58)17-11-31)43(60)50-36(18-20-55)46(63)53-19-4-5-39(53)44(61)52-41/h6-17,25,27-28,32,36-41,55-58H,4-5,18-24,26H2,1-3H3,(H,49,62)(H,50,60)(H,51,59)(H,52,61)/b48-25-/t28-,32?,36+,37?,38?,39-,40?,41-/m0/s1

InChI Key

DVUWQGYGLZYWGL-NEYKJXBTSA-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	NPAtlas	20575133

Chemical Taxonomy

Classification

Not classified

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	1.89	ALOGPS
logP	1.77	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.03	ChemAxon
pKa (Strongest Basic)	3.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	250.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	235.45 m³·mol⁻¹	ChemAxon
Polarizability	93.74 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Jokela J, Herfindal L, Wahlsten M, Permi P, Selheim F, Vasconcelos V, Doskeland SO, Sivonen K: A novel cyanobacterial nostocyclopeptide is a potent antitoxin against microcystins. Chembiochem. 2010 Jul 26;11(11):1594-9. doi: 10.1002/cbic.201000179. [PubMed:20575133 ]

Showing NP-Card for Nostocyclopeptide M1 (NP0009313)

MOL for NP0009313 (Nostocyclopeptide M1)

3D MOL for NP0009313 (Nostocyclopeptide M1)

3D SDF for NP0009313 (Nostocyclopeptide M1)

3D-SDF for NP0009313 (Nostocyclopeptide M1)

PDB for NP0009313 (Nostocyclopeptide M1)

3D PDB for NP0009313 (Nostocyclopeptide M1)

SMILES for NP0009313 (Nostocyclopeptide M1)

INCHI for NP0009313 (Nostocyclopeptide M1)

Structure for NP0009313 (Nostocyclopeptide M1)

3D Structure for NP0009313 (Nostocyclopeptide M1)