NP-MRD: Showing NP-Card for Anabaenopeptin J (NP0003463)

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Record Information

Version

2.0

Created at

2020-12-09 00:42:29 UTC

Updated at

2021-07-15 16:46:28 UTC

NP-MRD ID

NP0003463

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Anabaenopeptin J

Provided By

NPAtlas

Description

Anabaenopeptin J is found in Aphanizomenon flos-aquae and Aphanizomenon flos-aquae NIES-81. Based on a literature review very few articles have been published on (2S,3R)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117093D          

116118  0  0  0  0            999 V2000
   10.5326    0.3144   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3271    0.7739   -1.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1141    1.0407   -0.5475 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0559    1.5583   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5458   -0.2111    0.0934 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3359    0.1871    0.8528 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -0.3179    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0067   -1.1183   -0.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    0.0345    1.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -0.4956    0.7937 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7882    0.6962    0.3087 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4801    2.0103    0.4522 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1487    3.0378   -0.5825 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0819    4.0394   -0.1042 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0382    3.2092    0.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    2.8169   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    1.5607   -0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880    3.7611   -0.4137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6108    4.7124    0.7104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7004    5.6632    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    6.8822   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261    7.7967   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7309    7.5515   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0341    6.3621    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187    5.4695    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    3.1332   -1.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4694    2.3807   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6628    2.8193   -0.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4598    1.0698    0.1308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9565    1.1762    1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9589    0.0087   -0.6996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792    0.1403   -2.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486   -1.0916   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -1.2697   -1.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721   -2.1193    0.6511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6811   -2.4653    1.0531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4376   -3.0025   -0.1088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8794   -4.2521   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907   -4.2111   -1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314   -5.3530   -2.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929   -6.5619   -1.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441   -7.6960   -2.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -6.6226   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260   -5.4961   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982   -1.9501    1.7802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -2.5379    2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287   -3.1220    3.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -2.6058    1.2592 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3852   -3.9662    0.7205 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5833   -5.0231    1.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -4.5036   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -2.2602    2.1002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818   -1.0898    2.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963   -0.4038    3.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4444   -0.7705    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5066   -0.2053    2.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2109   -1.9001    0.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4185    0.9502   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7755   -0.7187   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4440    0.4384    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6031    1.6869   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0775    0.0258   -2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180    1.8526    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5806    2.2137   -2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3198    2.1655   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6637    0.6644   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277   -0.9015   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755    0.8346    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337    0.6825    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -1.2305   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921    0.7003    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    0.4738   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    2.4627    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857    1.8614    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    3.5464   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    2.4902   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619    4.7186    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3796    3.2842   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5624    0.7593    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108    0.4488    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    0.9778    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166    2.1968    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3733   -0.3200   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039   -0.2621   -2.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338   -3.0847    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5462   -3.3513    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4531   -2.2772   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4980   -3.2539    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0683   -1.9061    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -3.8505    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3037   -5.1712    2.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5306   -2.9633    2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7245   -2.7936    0.9246 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
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
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M  END

     RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
   10.5326    0.3144   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3271    0.7739   -1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1141    1.0407   -0.5475 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0559    1.5583   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5458   -0.2111    0.0934 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3359    0.1871    0.8528 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -0.3179    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0067   -1.1183   -0.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5997   -0.4956    0.7937 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7882    0.6962    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1487    3.0378   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    4.0394   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    3.2092    0.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    2.8169   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    1.5607   -0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6108    4.7124    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004    5.6632    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    6.8822   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261    7.7967   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117093D          

116118  0  0  0  0            999 V2000
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   -0.8769   -3.6998   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7245   -2.7936    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 52115  1  0  0  0  0
 57116  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003463

> <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(O[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H59N7O9/c1-7-25(4)34(40(55)56)47-41(57)45-30-15-11-12-22-42-36(51)32(23-28-13-9-8-10-14-28)44-35(50)26(5)48(6)39(54)31(21-18-27-16-19-29(49)20-17-27)43-38(53)33(24(2)3)46-37(30)52/h8-10,13-14,16-17,19-20,24-26,30-34,49H,7,11-12,15,18,21-23H2,1-6H3,(H,42,51)(H,43,53)(H,44,50)(H,46,52)(H,55,56)(H2,45,47,57)/t25-,26+,30-,31+,32+,33+,34+/m1/s1

> <INCHI_KEY>
QRBPBHIXDXCIEN-XNEPBORXSA-N

> <FORMULA>
C41H59N7O9

> <MOLECULAR_WEIGHT>
793.963

> <EXACT_MASS>
793.437426508

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
85.57842514240066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.8381202626666666

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.503754796856617

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8776538929334476

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9582890023784545

> <JCHEM_POLAR_SURFACE_AREA>
235.36999999999998

> <JCHEM_REFRACTIVITY>
210.70370000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
   10.5326    0.3144   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3271    0.7739   -1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1141    1.0407   -0.5475 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0559    1.5583   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5458   -0.2111    0.0934 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3359    0.1871    0.8528 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -0.3179    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0067   -1.1183   -0.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    0.0345    1.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -0.4956    0.7937 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7882    0.6962    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    2.0103    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    3.0378   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    4.0394   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    3.2092    0.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    2.8169   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    1.5607   -0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880    3.7611   -0.4137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6108    4.7124    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004    5.6632    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    6.8822   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261    7.7967   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7309    7.5515   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0341    6.3621    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187    5.4695    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    3.1332   -1.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4694    2.3807   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6628    2.8193   -0.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4598    1.0698    0.1308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9565    1.1762    1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9589    0.0087   -0.6996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792    0.1403   -2.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486   -1.0916   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -1.2697   -1.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721   -2.1193    0.6511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6811   -2.4653    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4376   -3.0025   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -4.2521   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907   -4.2111   -1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314   -5.3530   -2.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929   -6.5619   -1.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441   -7.6960   -2.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -6.6226   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260   -5.4961   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982   -1.9501    1.7802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -2.5379    2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287   -3.1220    3.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -2.6058    1.2592 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3852   -3.9662    0.7205 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5833   -5.0231    1.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -4.5036   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -2.2602    2.1002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818   -1.0898    2.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963   -0.4038    3.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4444   -0.7705    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5066   -0.2053    2.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2109   -1.9001    0.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4185    0.9502   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7755   -0.7187   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4440    0.4384    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6031    1.6869   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0775    0.0258   -2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180    1.8526    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5806    2.2137   -2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3198    2.1655   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6637    0.6644   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277   -0.9015   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755    0.8346    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337    0.6825    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -1.2305   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921    0.7003    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    0.4738   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    2.4627    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857    1.8614    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    3.5464   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    2.4902   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619    4.7186    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373    4.5861   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    2.8815    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    4.4628   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    4.1440    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901    5.3210    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096    7.0710   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344    8.7423   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5353    8.2464   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0419    6.1366    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2631    4.5308    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796    3.2842   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5624    0.7593    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108    0.4488    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    0.9778    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166    2.1968    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093    1.1989   -2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3733   -0.3200   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039   -0.2621   -2.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338   -3.0847    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2076   -1.7327    1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462   -3.3513    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4531   -2.2772   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4980   -3.2539    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -3.2739   -2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -5.2756   -3.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962   -8.6168   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9349   -7.6337   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162   -5.5744    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800   -1.2572    2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -1.9061    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -3.8505    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316   -4.9286    2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -5.9910    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -5.1712    2.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -4.9374    0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523   -5.3340   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769   -3.6998   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -2.9633    2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7245   -2.7936    0.9246 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  0
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 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
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 43 44  2  0
 35 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 48 52  1  0
 52 53  1  0
 53 54  2  0
  5 55  1  0
 55 56  2  0
 55 57  1  0
 53 10  1  0
 25 20  1  0
 44 38  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  2 62  1  0
  3 63  1  1
  4 64  1  0
  4 65  1  0
  4 66  1  0
  5 67  1  6
  6 68  1  0
  9 69  1  0
 10 70  1  6
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
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 26 88  1  0
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 32 93  1  0
 32 94  1  0
 32 95  1  0
 35 96  1  6
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 36 98  1  0
 37 99  1  0
 37100  1  0
 39101  1  0
 40102  1  0
 42103  1  0
 43104  1  0
 44105  1  0
 45106  1  0
 48107  1  6
 49108  1  6
 50109  1  0
 50110  1  0
 50111  1  0
 51112  1  0
 51113  1  0
 51114  1  0
 52115  1  0
 57116  1  0
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      10.533   0.314  -0.640  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.327   0.774  -1.365  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.114   1.041  -0.548  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.056   1.558  -1.557  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.546  -0.211   0.093  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.336   0.187   0.853  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.100  -0.318   0.485  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.007  -1.118  -0.495  0.00  0.00           O+0
HETATM    9  N   UNK     0       3.913   0.035   1.177  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.600  -0.496   0.794  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.788   0.696   0.309  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.480   2.010   0.452  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.149   3.038  -0.583  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.082   4.039  -0.104  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.038   3.209   0.478  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.174   2.817  -0.085  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.322   1.561  -0.329  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.288   3.761  -0.414  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.611   4.712   0.710  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.700   5.663   0.417  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.426   6.882  -0.224  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.426   7.797  -0.490  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.731   7.551  -0.138  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.034   6.362   0.494  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.019   5.470   0.747  0.00  0.00           C+0
HETATM   26  N   UNK     0      -3.386   3.133  -1.056  0.00  0.00           N+0
HETATM   27  C   UNK     0      -4.469   2.381  -0.622  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.663   2.819  -0.877  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.460   1.070   0.131  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.957   1.176   1.513  0.00  0.00           C+0
HETATM   31  N   UNK     0      -3.959   0.009  -0.700  0.00  0.00           N+0
HETATM   32  C   UNK     0      -4.379   0.140  -2.115  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.149  -1.092  -0.398  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.096  -1.270  -1.153  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.272  -2.119   0.651  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.681  -2.465   1.053  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.438  -3.002  -0.109  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.879  -4.252  -0.688  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.991  -4.211  -1.730  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.431  -5.353  -2.308  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.793  -6.562  -1.806  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.244  -7.696  -2.372  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.690  -6.623  -0.753  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.226  -5.496  -0.201  0.00  0.00           C+0
HETATM   45  N   UNK     0      -2.398  -1.950   1.780  0.00  0.00           N+0
HETATM   46  C   UNK     0      -1.167  -2.538   2.075  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.029  -3.122   3.220  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.065  -2.606   1.259  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.385  -3.966   0.721  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.583  -5.023   1.780  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.504  -4.504  -0.329  0.00  0.00           C+0
HETATM   52  N   UNK     0       1.233  -2.260   2.100  0.00  0.00           N+0
HETATM   53  C   UNK     0       1.982  -1.090   2.015  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.196  -0.404   3.080  0.00  0.00           O+0
HETATM   55  C   UNK     0       8.444  -0.771   1.115  0.00  0.00           C+0
HETATM   56  O   UNK     0       8.507  -0.205   2.262  0.00  0.00           O+0
HETATM   57  O   UNK     0       9.211  -1.900   0.845  0.00  0.00           O+0
HETATM   58  H   UNK     0      11.418   0.950  -0.950  0.00  0.00           H+0
HETATM   59  H   UNK     0      10.775  -0.719  -0.921  0.00  0.00           H+0
HETATM   60  H   UNK     0      10.444   0.438   0.445  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.603   1.687  -1.960  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.078   0.026  -2.183  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.318   1.853   0.170  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.581   2.214  -2.280  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.320   2.166  -1.019  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.664   0.664  -2.040  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.228  -0.902  -0.689  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.476   0.835   1.635  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.934   0.683   1.990  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.704  -1.230  -0.030  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.892   0.700   0.999  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.461   0.474  -0.737  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.309   2.463   1.462  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.586   1.861   0.397  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.016   3.546  -1.008  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.650   2.490  -1.437  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.562   4.719   0.596  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.737   4.586  -0.997  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.314   2.882   1.463  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.746   4.463  -1.155  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.909   4.144   1.623  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.690   5.321   0.925  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.410   7.071  -0.498  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.234   8.742  -0.983  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.535   8.246  -0.331  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.042   6.137   0.784  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.263   4.531   1.246  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.380   3.284  -2.137  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.562   0.759   0.262  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.511   0.449   2.185  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.907   0.978   1.705  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.217   2.197   1.883  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.509   1.199  -2.409  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.373  -0.320  -2.291  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.604  -0.262  -2.801  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.934  -3.085   0.144  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.208  -1.733   1.650  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.546  -3.351   1.755  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.453  -2.277  -0.959  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.498  -3.254   0.170  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.674  -3.274  -2.170  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.734  -5.276  -3.127  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.496  -8.617  -2.018  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.935  -7.634  -0.401  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.916  -5.574   0.610  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.780  -1.257   2.507  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.068  -1.906   0.396  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.410  -3.850   0.245  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.532  -4.929   2.335  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.699  -5.991   1.204  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.304  -5.171   2.403  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.415  -4.937   0.176  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.052  -5.334  -0.914  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.877  -3.700  -0.993  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.531  -2.963   2.841  0.00  0.00           H+0
HETATM  116  H   UNK     0       8.725  -2.794   0.925  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3   61   62                                             
CONECT    3    2    4    5   63                                             
CONECT    4    3   64   65   66                                             
CONECT    5    3    6   55   67                                             
CONECT    6    5    7   68                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   69                                                  
CONECT   10    9   11   53   70                                             
CONECT   11   10   12   71   72                                             
CONECT   12   11   13   73   74                                             
CONECT   13   12   14   75   76                                             
CONECT   14   13   15   77   78                                             
CONECT   15   14   16   79                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26   80                                             
CONECT   19   18   20   81   82                                             
CONECT   20   19   21   25                                                  
CONECT   21   20   22   83                                                  
CONECT   22   21   23   84                                                  
CONECT   23   22   24   85                                                  
CONECT   24   23   25   86                                                  
CONECT   25   24   20   87                                                  
CONECT   26   18   27   88                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   89                                             
CONECT   30   29   90   91   92                                             
CONECT   31   29   32   33                                                  
CONECT   32   31   93   94   95                                             
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   45   96                                             
CONECT   36   35   37   97   98                                             
CONECT   37   36   38   99  100                                             
CONECT   38   37   39   44                                                  
CONECT   39   38   40  101                                                  
CONECT   40   39   41  102                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41  103                                                       
CONECT   43   41   44  104                                                  
CONECT   44   43   38  105                                                  
CONECT   45   35   46  106                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   52  107                                             
CONECT   49   48   50   51  108                                             
CONECT   50   49  109  110  111                                             
CONECT   51   49  112  113  114                                             
CONECT   52   48   53  115                                                  
CONECT   53   52   54   10                                                  
CONECT   54   53                                                            
CONECT   55    5   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55  116                                                       
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    2                                                            
CONECT   63    3                                                            
CONECT   64    4                                                            
CONECT   65    4                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    6                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   13                                                            
CONECT   77   14                                                            
CONECT   78   14                                                            
CONECT   79   15                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   19                                                            
CONECT   83   21                                                            
CONECT   84   22                                                            
CONECT   85   23                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   30                                                            
CONECT   92   30                                                            
CONECT   93   32                                                            
CONECT   94   32                                                            
CONECT   95   32                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   37                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   42                                                            
CONECT  104   43                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   48                                                            
CONECT  108   49                                                            
CONECT  109   50                                                            
CONECT  110   50                                                            
CONECT  111   50                                                            
CONECT  112   51                                                            
CONECT  113   51                                                            
CONECT  114   51                                                            
CONECT  115   52                                                            
CONECT  116   57                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  236    0
END

RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

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

Chemical Formula

C₄₁H₅₉N₇O₉

Average Mass

793.9630 Da

Monoisotopic Mass

793.43743 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)NC(=O)[C@@H](NC1=O)C(C)C)C(O)=O

InChI Identifier

InChI=1S/C41H59N7O9/c1-7-25(4)34(40(55)56)47-41(57)45-30-15-11-12-22-42-36(51)32(23-28-13-9-8-10-14-28)44-35(50)26(5)48(6)39(54)31(21-18-27-16-19-29(49)20-17-27)43-38(53)33(24(2)3)46-37(30)52/h8-10,13-14,16-17,19-20,24-26,30-34,49H,7,11-12,15,18,21-23H2,1-6H3,(H,42,51)(H,43,53)(H,44,50)(H,46,52)(H,55,56)(H2,45,47,57)/t25-,26+,30-,31+,32+,33+,34+/m1/s1

InChI Key

QRBPBHIXDXCIEN-XNEPBORXSA-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
Aphanizomenon flos-aquae	LOTUS Database	35616633
Aphanizomenon flos-aquae NIES-81	NPAtlas	11000037

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	2.04	ALOGPS
logP	2.84	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.88	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	235.37 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	210.7 m³·mol⁻¹	ChemAxon
Polarizability	85.58 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

NPA017940

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8828250

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10652894

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Anabaenopeptin J (NP0003463)

MOL for NP0003463 (Anabaenopeptin J)

3D MOL for NP0003463 (Anabaenopeptin J)

3D SDF for NP0003463 (Anabaenopeptin J)

3D-SDF for NP0003463 (Anabaenopeptin J)

PDB for NP0003463 (Anabaenopeptin J)

3D PDB for NP0003463 (Anabaenopeptin J)

SMILES for NP0003463 (Anabaenopeptin J)

INCHI for NP0003463 (Anabaenopeptin J)

Structure for NP0003463 (Anabaenopeptin J)

3D Structure for NP0003463 (Anabaenopeptin J)