NP-MRD: Showing NP-Card for [D-Asp3]MC-LR (NP0012937)

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Record Information

Version

2.0

Created at

2021-01-05 22:27:59 UTC

Updated at

2021-07-15 17:13:08 UTC

NP-MRD ID

NP0012937

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[D-Asp3]MC-LR

Provided By

NPAtlas

Description

[D-Asp3]MC-LR is found in Microcystis aeruginosa. Based on a literature review very few articles have been published on (5R,8S,11R,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012122003D          

142143  0  0  0  0            999 V2000
   -6.4098   -7.1380    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789   -6.1076    1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8204   -4.8275    1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5653   -4.9403    3.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0941   -3.5511    1.2688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3257   -3.0949    0.6685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1364   -4.3542    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1571   -2.2156   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8350   -2.8774   -1.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2986   -0.8209   -0.5940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6063    0.1909    0.1788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8730    0.0572    1.6648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3541    0.2222    1.8883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6606    0.0777    3.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8383    1.5898    1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    0.2353   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403   -0.4367    0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267    0.8884   -1.2178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024    2.3095   -1.4439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4473    3.1503   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6856    2.6385    0.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401    4.5343   -0.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467    2.3411   -1.9547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1993    3.6344   -1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844    4.6411   -2.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    3.8541   -1.5984 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    3.0483   -1.9940 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5726    3.6084   -1.3916 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7251    5.0113   -1.9331 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9750    5.7218   -1.4238 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1632    6.9739   -1.8734 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    8.0994   -2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606    8.5227   -3.5629 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    9.1306   -1.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    1.5943   -1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482    1.0848   -2.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123    0.7011   -0.8300 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805   -0.0306   -0.2364 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5517    0.7333    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    0.2063    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211    0.7575    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516    2.1218    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    0.0930    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5211    0.4585    0.8117 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7397    1.3198    1.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3845    0.5717   -0.3902 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8071    0.8796   -0.3217 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5844   -0.1439    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9599   -0.0864    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6591   -1.1410    2.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9909   -2.2737    1.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140   -2.3520    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349   -1.3067   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    1.5491   -1.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020    1.0020   -2.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796   -0.8322    0.9864 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4845   -0.3386    2.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -2.2840    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -2.7201    0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151   -3.2655    0.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -3.4125    0.3075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3120   -2.8135   -1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -2.2524   -1.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624   -2.8788   -1.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381   -4.9125    0.1104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9262   -5.1795    0.6164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7939   -5.7936   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -5.8413   -1.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0859   -6.3038   -0.1408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381   -7.0777   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3940   -8.1063    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9038   -6.9890    2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3242   -2.8480    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9962   -2.6285    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6365   -4.8997   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1468   -3.9994   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2917   -4.8968    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9972   -0.4911   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0958    1.1872   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4832   -0.8519    2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3648    0.9100    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9714   -0.5026    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8807    0.5349    3.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6140    0.5996    3.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8308   -0.9981    3.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3108    1.6003    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6714    1.8681    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0570    2.3639    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    0.2788   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9474    2.6904   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511    5.0291    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494    1.6070   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    1.9382   -3.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    4.6775   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616    3.3068   -3.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    3.7212   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    3.0270   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    5.6810   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468    5.0068   -3.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326    5.7187   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    5.0364   -1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    8.8256   -4.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    8.5171   -4.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3598    8.9629   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342    0.4439   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -0.8512   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7850   -0.7936   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661    2.7057    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    2.2510    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8940   -0.5745    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917    1.3359    2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

142143  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012122003D          

142143  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0012937

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H72N10O12/c1-26(2)22-36-45(65)57-37(47(68)69)25-39(59)53-34(16-13-21-51-48(49)50)44(64)54-33(18-17-27(3)23-28(4)38(70-9)24-32-14-11-10-12-15-32)29(5)41(61)55-35(46(66)67)19-20-40(60)58(8)31(7)43(63)52-30(6)42(62)56-36/h10-12,14-15,17-18,23,26,28-30,33-38H,7,13,16,19-22,24-25H2,1-6,8-9H3,(H,52,63)(H,53,59)(H,54,64)(H,55,61)(H,56,62)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,27-23+/t28-,29-,30+,33-,34-,35+,36-,37+,38-/m0/s1

> <INCHI_KEY>
VYEBKSHVYPDMQQ-MREVJOSWSA-N

> <FORMULA>
C48H72N10O12

> <MOLECULAR_WEIGHT>
981.162

> <EXACT_MASS>
980.533117798

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
105.93121972077157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
-1.9824577413827666

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.714320338465266

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0978612786220485

> <JCHEM_PKA_STRONGEST_BASIC>
10.842762925499253

> <JCHEM_POLAR_SURFACE_AREA>
343.14

> <JCHEM_REFRACTIVITY>
258.70720000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

142143  0  0  0  0  0  0  0  0999 V2000
   -6.4098   -7.1380    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789   -6.1076    1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8204   -4.8275    1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5653   -4.9403    3.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0941   -3.5511    1.2688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3257   -3.0949    0.6685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1364   -4.3542    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1571   -2.2156   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8350   -2.8774   -1.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2986   -0.8209   -0.5940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6063    0.1909    0.1788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8730    0.0572    1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3541    0.2222    1.8883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6606    0.0777    3.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8383    1.5898    1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    0.2353   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403   -0.4367    0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267    0.8884   -1.2178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024    2.3095   -1.4439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4473    3.1503   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6856    2.6385    0.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401    4.5343   -0.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467    2.3411   -1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993    3.6344   -1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844    4.6411   -2.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    3.8541   -1.5984 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    3.0483   -1.9940 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5726    3.6084   -1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    5.0113   -1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    5.7218   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632    6.9739   -1.8734 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    8.0994   -2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606    8.5227   -3.5629 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    9.1306   -1.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    1.5943   -1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482    1.0848   -2.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123    0.7011   -0.8300 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805   -0.0306   -0.2364 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5517    0.7333    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    0.2063    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211    0.7575    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516    2.1218    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    0.0930    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5211    0.4585    0.8117 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7397    1.3198    1.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3845    0.5717   -0.3902 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8071    0.8796   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5844   -0.1439    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9599   -0.0864    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6591   -1.1410    2.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9909   -2.2737    1.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140   -2.3520    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349   -1.3067   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    1.5491   -1.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020    1.0020   -2.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796   -0.8322    0.9864 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4845   -0.3386    2.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -2.2840    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -2.7201    0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151   -3.2655    0.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -3.4125    0.3075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3120   -2.8135   -1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -2.2524   -1.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624   -2.8788   -1.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381   -4.9125    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262   -5.1795    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939   -5.7936   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -5.8413   -1.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0859   -6.3038   -0.1408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381   -7.0777   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3940   -8.1063    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9038   -6.9890    2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3242   -2.8480    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9962   -2.6285    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6365   -4.8997   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1468   -3.9994   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2917   -4.8968    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9972   -0.4911   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0958    1.1872   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4832   -0.8519    2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3648    0.9100    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9714   -0.5026    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8807    0.5349    3.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6140    0.5996    3.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8308   -0.9981    3.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3108    1.6003    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6714    1.8681    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0570    2.3639    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    0.2788   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9474    2.6904   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511    5.0291    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494    1.6070   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    1.9382   -3.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    4.6775   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616    3.3068   -3.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    3.7212   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    3.0270   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    5.6810   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468    5.0068   -3.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326    5.7187   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    5.0364   -1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    8.8256   -4.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    8.5171   -4.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445   10.0042   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    8.9629   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342    0.4439   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -0.8512   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.7225    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850   -0.7936   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661    2.7057    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    2.2510    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    2.6945    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9602   -0.9145   -0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940   -0.5745    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917    1.3359    2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4635    0.9008    2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1027    2.3349    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3166   -0.3687   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1991    0.8157   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0827    1.9174   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7300    0.7743    2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9478   -1.0528    3.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5354   -3.0952    2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8761   -3.2448   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6459   -1.3752   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    0.5988   -2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9155    1.7835   -3.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737    0.2041   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -0.6014    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -0.7336    3.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131   -0.6929    2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    0.7810    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989   -4.0415    1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -3.0273    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4023   -4.2281    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135   -5.8640    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602   -6.4054   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3373   -7.9255   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -7.5222   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
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 24 25  2  0
 24 26  1  0
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 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 27 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  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      -6.410  -7.138   1.681  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.779  -6.108   1.105  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.820  -4.827   1.804  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.565  -4.940   3.077  0.00  0.00           O+0
HETATM    5  N   UNK     0      -6.094  -3.551   1.269  0.00  0.00           N+0
HETATM    6  C   UNK     0      -7.326  -3.095   0.669  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.136  -4.354   0.292  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.157  -2.216  -0.505  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.835  -2.877  -1.571  0.00  0.00           O+0
HETATM   10  N   UNK     0      -7.299  -0.821  -0.594  0.00  0.00           N+0
HETATM   11  C   UNK     0      -6.606   0.191   0.179  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.873   0.057   1.665  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.354   0.222   1.888  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.661   0.078   3.375  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.838   1.590   1.459  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.166   0.235  -0.160  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.440  -0.437   0.657  0.00  0.00           O+0
HETATM   18  N   UNK     0      -4.527   0.888  -1.218  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.302   2.309  -1.444  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.447   3.150  -0.263  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.686   2.639   0.852  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.340   4.534  -0.275  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.847   2.341  -1.955  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.199   3.634  -1.984  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.884   4.641  -2.381  0.00  0.00           O+0
HETATM   26  N   UNK     0      -0.844   3.854  -1.598  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.291   3.048  -1.994  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.573   3.608  -1.392  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.725   5.011  -1.933  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.975   5.722  -1.424  0.00  0.00           C+0
HETATM   31  N   UNK     0       3.163   6.974  -1.873  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.344   8.099  -2.178  0.00  0.00           C+0
HETATM   33  N   UNK     0       3.261   8.523  -3.563  0.00  0.00           N+0
HETATM   34  N   UNK     0       3.656   9.131  -1.205  0.00  0.00           N+0
HETATM   35  C   UNK     0       0.111   1.594  -1.850  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.348   1.085  -2.978  0.00  0.00           O+0
HETATM   37  N   UNK     0       0.312   0.701  -0.830  0.00  0.00           N+0
HETATM   38  C   UNK     0       1.381  -0.031  -0.236  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.552   0.733   0.259  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.735   0.206   0.180  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.021   0.758   0.598  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.052   2.122   1.140  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.132   0.093   0.455  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.521   0.459   0.812  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.740   1.320   1.971  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.384   0.572  -0.390  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.807   0.880  -0.322  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.584  -0.144   0.430  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.960  -0.086   1.724  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.659  -1.141   2.320  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.991  -2.274   1.607  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.614  -2.352   0.269  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.935  -1.307  -0.272  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.746   1.549  -1.205  0.00  0.00           O+0
HETATM   55  C   UNK     0       7.302   1.002  -2.402  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.880  -0.832   0.986  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.484  -0.339   2.268  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.991  -2.284   0.836  0.00  0.00           C+0
HETATM   59  O   UNK     0       2.164  -2.720   0.518  0.00  0.00           O+0
HETATM   60  N   UNK     0       0.015  -3.265   0.990  0.00  0.00           N+0
HETATM   61  C   UNK     0      -1.244  -3.413   0.308  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.312  -2.813  -1.027  0.00  0.00           C+0
HETATM   63  O   UNK     0      -0.397  -2.252  -1.656  0.00  0.00           O+0
HETATM   64  O   UNK     0      -2.562  -2.879  -1.678  0.00  0.00           O+0
HETATM   65  C   UNK     0      -1.538  -4.912   0.110  0.00  0.00           C+0
HETATM   66  C   UNK     0      -2.926  -5.180   0.616  0.00  0.00           C+0
HETATM   67  C   UNK     0      -3.794  -5.794  -0.433  0.00  0.00           C+0
HETATM   68  O   UNK     0      -3.325  -5.841  -1.598  0.00  0.00           O+0
HETATM   69  N   UNK     0      -5.086  -6.304  -0.141  0.00  0.00           N+0
HETATM   70  C   UNK     0      -5.738  -7.078  -1.168  0.00  0.00           C+0
HETATM   71  H   UNK     0      -6.394  -8.106   1.179  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.904  -6.989   2.619  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.324  -2.848   1.336  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.996  -2.628   1.462  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.636  -4.900  -0.508  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.147  -3.999  -0.037  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.292  -4.897   1.235  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.997  -0.491  -1.333  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.096   1.187  -0.064  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.483  -0.852   2.108  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.365   0.910   2.161  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.971  -0.503   1.324  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.881   0.535   3.980  0.00  0.00           H+0
HETATM   84  H   UNK     0      -9.614   0.600   3.589  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.831  -0.998   3.625  0.00  0.00           H+0
HETATM   86  H   UNK     0      -9.311   1.600   0.456  0.00  0.00           H+0
HETATM   87  H   UNK     0      -9.671   1.868   2.157  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.057   2.364   1.604  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.119   0.279  -2.017  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.947   2.690  -2.271  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.751   5.029   0.393  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.349   1.607  -1.276  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.936   1.938  -3.006  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.667   4.678  -0.969  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.462   3.307  -3.096  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.434   3.721  -0.306  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.439   3.027  -1.692  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.886   5.681  -1.730  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.847   5.007  -3.050  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.833   5.719  -0.293  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.867   5.036  -1.594  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.134   8.826  -4.004  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.366   8.517  -4.067  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.144  10.004  -1.429  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.360   8.963  -0.228  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.634   0.444  -0.316  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.796  -0.851  -0.882  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.500   1.722   0.692  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.785  -0.794  -0.277  0.00  0.00           H+0
HETATM  110  H   UNK     0       5.966   2.706   0.885  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.674   2.251   2.152  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.268   2.695   0.523  0.00  0.00           H+0
HETATM  113  H   UNK     0       5.960  -0.915  -0.027  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.894  -0.575   1.237  0.00  0.00           H+0
HETATM  115  H   UNK     0       6.792   1.336   2.598  0.00  0.00           H+0
HETATM  116  H   UNK     0       8.463   0.901   2.755  0.00  0.00           H+0
HETATM  117  H   UNK     0       8.103   2.335   1.826  0.00  0.00           H+0
HETATM  118  H   UNK     0       8.317  -0.369  -1.036  0.00  0.00           H+0
HETATM  119  H   UNK     0      10.199   0.816  -1.385  0.00  0.00           H+0
HETATM  120  H   UNK     0      10.083   1.917  -0.043  0.00  0.00           H+0
HETATM  121  H   UNK     0      10.730   0.774   2.296  0.00  0.00           H+0
HETATM  122  H   UNK     0      11.948  -1.053   3.372  0.00  0.00           H+0
HETATM  123  H   UNK     0      12.535  -3.095   2.060  0.00  0.00           H+0
HETATM  124  H   UNK     0      11.876  -3.245  -0.300  0.00  0.00           H+0
HETATM  125  H   UNK     0      10.646  -1.375  -1.313  0.00  0.00           H+0
HETATM  126  H   UNK     0       8.216   0.599  -2.902  0.00  0.00           H+0
HETATM  127  H   UNK     0       6.915   1.784  -3.085  0.00  0.00           H+0
HETATM  128  H   UNK     0       6.574   0.204  -2.194  0.00  0.00           H+0
HETATM  129  H   UNK     0      -0.228  -0.601   1.066  0.00  0.00           H+0
HETATM  130  H   UNK     0       0.866  -0.734   3.111  0.00  0.00           H+0
HETATM  131  H   UNK     0       2.513  -0.693   2.331  0.00  0.00           H+0
HETATM  132  H   UNK     0       1.477   0.781   2.275  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.199  -4.042   1.715  0.00  0.00           H+0
HETATM  134  H   UNK     0      -2.020  -3.027   0.995  0.00  0.00           H+0
HETATM  135  H   UNK     0      -2.614  -3.177  -2.662  0.00  0.00           H+0
HETATM  136  H   UNK     0      -0.767  -5.498   0.668  0.00  0.00           H+0
HETATM  137  H   UNK     0      -1.502  -5.107  -0.969  0.00  0.00           H+0
HETATM  138  H   UNK     0      -3.402  -4.228   0.913  0.00  0.00           H+0
HETATM  139  H   UNK     0      -2.813  -5.864   1.487  0.00  0.00           H+0
HETATM  140  H   UNK     0      -6.360  -6.405  -1.829  0.00  0.00           H+0
HETATM  141  H   UNK     0      -6.337  -7.926  -0.789  0.00  0.00           H+0
HETATM  142  H   UNK     0      -5.001  -7.522  -1.881  0.00  0.00           H+0
CONECT    1    2   71   72                                                  
CONECT    2    1    3   69                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   73                                                  
CONECT    6    5    7    8   74                                             
CONECT    7    6   75   76   77                                             
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   78                                                  
CONECT   11   10   12   16   79                                             
CONECT   12   11   13   80   81                                             
CONECT   13   12   14   15   82                                             
CONECT   14   13   83   84   85                                             
CONECT   15   13   86   87   88                                             
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   89                                                  
CONECT   19   18   20   23   90                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   91                                                       
CONECT   23   19   24   92   93                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   94                                                  
CONECT   27   26   28   35   95                                             
CONECT   28   27   29   96   97                                             
CONECT   29   28   30   98   99                                             
CONECT   30   29   31  100  101                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32  102  103                                                  
CONECT   34   32  104  105                                                  
CONECT   35   27   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38  106                                                  
CONECT   38   37   39   56  107                                             
CONECT   39   38   40  108                                                  
CONECT   40   39   41  109                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41  110  111  112                                             
CONECT   43   41   44  113                                                  
CONECT   44   43   45   46  114                                             
CONECT   45   44  115  116  117                                             
CONECT   46   44   47   54  118                                             
CONECT   47   46   48  119  120                                             
CONECT   48   47   49   53                                                  
CONECT   49   48   50  121                                                  
CONECT   50   49   51  122                                                  
CONECT   51   50   52  123                                                  
CONECT   52   51   53  124                                                  
CONECT   53   52   48  125                                                  
CONECT   54   46   55                                                       
CONECT   55   54  126  127  128                                             
CONECT   56   38   57   58  129                                             
CONECT   57   56  130  131  132                                             
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61  133                                                  
CONECT   61   60   62   65  134                                             
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62  135                                                       
CONECT   65   61   66  136  137                                             
CONECT   66   65   67  138  139                                             
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70    2                                                  
CONECT   70   69  140  141  142                                             
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    5                                                            
CONECT   74    6                                                            
CONECT   75    7                                                            
CONECT   76    7                                                            
CONECT   77    7                                                            
CONECT   78   10                                                            
CONECT   79   11                                                            
CONECT   80   12                                                            
CONECT   81   12                                                            
CONECT   82   13                                                            
CONECT   83   14                                                            
CONECT   84   14                                                            
CONECT   85   14                                                            
CONECT   86   15                                                            
CONECT   87   15                                                            
CONECT   88   15                                                            
CONECT   89   18                                                            
CONECT   90   19                                                            
CONECT   91   22                                                            
CONECT   92   23                                                            
CONECT   93   23                                                            
CONECT   94   26                                                            
CONECT   95   27                                                            
CONECT   96   28                                                            
CONECT   97   28                                                            
CONECT   98   29                                                            
CONECT   99   29                                                            
CONECT  100   30                                                            
CONECT  101   30                                                            
CONECT  102   33                                                            
CONECT  103   33                                                            
CONECT  104   34                                                            
CONECT  105   34                                                            
CONECT  106   37                                                            
CONECT  107   38                                                            
CONECT  108   39                                                            
CONECT  109   40                                                            
CONECT  110   42                                                            
CONECT  111   42                                                            
CONECT  112   42                                                            
CONECT  113   43                                                            
CONECT  114   44                                                            
CONECT  115   45                                                            
CONECT  116   45                                                            
CONECT  117   45                                                            
CONECT  118   46                                                            
CONECT  119   47                                                            
CONECT  120   47                                                            
CONECT  121   49                                                            
CONECT  122   50                                                            
CONECT  123   51                                                            
CONECT  124   52                                                            
CONECT  125   53                                                            
CONECT  126   55                                                            
CONECT  127   55                                                            
CONECT  128   55                                                            
CONECT  129   56                                                            
CONECT  130   57                                                            
CONECT  131   57                                                            
CONECT  132   57                                                            
CONECT  133   60                                                            
CONECT  134   61                                                            
CONECT  135   64                                                            
CONECT  136   65                                                            
CONECT  137   65                                                            
CONECT  138   66                                                            
CONECT  139   66                                                            
CONECT  140   70                                                            
CONECT  141   70                                                            
CONECT  142   70                                                            
MASTER        0    0    0    0    0    0    0    0  142    0  286    0
END

RDKit          3D

142143  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(5R,8S,11R,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate	Generator
Cyclo-ala-leu-isoasp-arg-adda-isoglu-N-mdha	MeSH

Chemical Formula

C₄₈H₇₂N₁₀O₁₂

Average Mass

981.1620 Da

Monoisotopic Mass

980.53312 Da

IUPAC Name

(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C48H72N10O12/c1-26(2)22-36-45(65)57-37(47(68)69)25-39(59)53-34(16-13-21-51-48(49)50)44(64)54-33(18-17-27(3)23-28(4)38(70-9)24-32-14-11-10-12-15-32)29(5)41(61)55-35(46(66)67)19-20-40(60)58(8)31(7)43(63)52-30(6)42(62)56-36/h10-12,14-15,17-18,23,26,28-30,33-38H,7,13,16,19-22,24-25H2,1-6,8-9H3,(H,52,63)(H,53,59)(H,54,64)(H,55,61)(H,56,62)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,27-23+/t28-,29-,30+,33-,34-,35+,36-,37+,38-/m0/s1

InChI Key

VYEBKSHVYPDMQQ-MREVJOSWSA-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
Microcystis aeruginosa	NPAtlas	2492662

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	1.14	ALOGPS
logP	-2	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.1	ChemAxon
pKa (Strongest Basic)	10.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	343.14 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	258.71 m³·mol⁻¹	ChemAxon
Polarizability	105.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA028656

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4944354

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6440025

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for [D-Asp3]MC-LR (NP0012937)

MOL for NP0012937 ([D-Asp3]MC-LR)

3D MOL for NP0012937 ([D-Asp3]MC-LR)

3D SDF for NP0012937 ([D-Asp3]MC-LR)

3D-SDF for NP0012937 ([D-Asp3]MC-LR)

PDB for NP0012937 ([D-Asp3]MC-LR)

3D PDB for NP0012937 ([D-Asp3]MC-LR)

SMILES for NP0012937 ([D-Asp3]MC-LR)

INCHI for NP0012937 ([D-Asp3]MC-LR)

Structure for NP0012937 ([D-Asp3]MC-LR)

3D Structure for NP0012937 ([D-Asp3]MC-LR)