NP-MRD: Showing NP-Card for [D-Asp3,Mser7]MC‐LR (NP0005466)

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Record Information

Version

1.0

Created at

2020-12-09 02:41:52 UTC

Updated at

2021-07-15 16:52:05 UTC

NP-MRD ID

NP0005466

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[D-Asp3,Mser7]MC‐LR

Provided By

NPAtlas

Description

[D-Asp3,Mser7]MC-LR belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. [D-Asp3,Mser7]MC‐LR is found in Planktothrix. It was first documented in 2004 (PMID: 15322739). Based on a literature review very few articles have been published on [D-Asp3,Mser7]MC-LR.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118023D          

145146  0  0  0  0            999 V2000
    8.1832   -0.9990    2.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969   -0.8855    0.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6082    0.0753    0.3224 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7392   -0.4279   -0.5517 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7530   -1.1668    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6098   -2.5226    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4639   -3.3169    1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5397   -2.6730    1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7044   -1.3082    1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8210   -0.5458    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8569    1.2413   -0.1842 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7059    2.2407   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470    1.2712   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6685    0.3418   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1744   -0.9525   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961    0.5645   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608   -0.3173   -1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    0.0749   -1.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3924    0.6199   -0.3423 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    1.9036    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532    1.9499    1.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    3.1922   -0.5156 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4684    4.2980    0.5418 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3372    5.6687   -0.0421 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3465    6.6459    1.1403 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2186    8.0190    0.7073 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    8.4779    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193    7.6429    0.6125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650    9.8116    0.0341 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    3.2956   -1.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356    3.0872   -0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219    3.9167   -1.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537    1.9352   -0.0750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9484    2.0066    0.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.5877    1.1840    2.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    3.2156    2.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648    0.8433   -0.3163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6992    0.1273    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684   -1.0938    0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1173    0.6120    0.1072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2010    2.1011   -0.0513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6062    2.6504   -0.0541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3287    1.9885   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3373    2.5516    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7067    0.0805    1.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7445   -0.8278    1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6098   -0.4948    2.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6391   -4.2603    0.4118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3362   -3.9854   -1.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8774   -3.7943   -1.2816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2205   -5.1192   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -5.2268   -0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   -6.2067   -1.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782   -2.7656   -0.4761 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -2.0293   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432   -2.0512    0.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -1.1830   -1.9318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0529   -0.8015   -2.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9449   -0.0101    2.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2520   -1.1583    2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2926    0.4584    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7639   -3.0098   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3223   -4.3957    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2210   -3.2863    2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9587    0.5301    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2780    3.2673   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6838    2.3003   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1783   -1.0276   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8387   -1.7356   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671   -1.2517   -2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.5187   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -1.2866   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652307012118023D          

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 56131  1  0  0  0  0
 58132  1  0  0  0  0
 58133  1  0  0  0  0
 58134  1  0  0  0  0
 61135  1  0  0  0  0
 61136  1  0  0  0  0
 62137  1  0  0  0  0
 62138  1  0  0  0  0
 63139  1  6  0  0  0
 66140  1  0  0  0  0
 67141  1  0  0  0  0
 70142  1  6  0  0  0
 71143  1  0  0  0  0
 71144  1  0  0  0  0
 71145  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005466

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H74N10O13/c1-26(2)21-35-44(65)57-36(47(69)70)24-39(60)53-33(15-12-20-51-48(49)50)43(64)54-32(17-16-27(3)22-28(4)38(71-8)23-31-13-10-9-11-14-31)29(5)41(62)55-34(46(67)68)18-19-40(61)58(7)37(25-59)45(66)52-30(6)42(63)56-35/h9-11,13-14,16-17,22,26,28-30,32-38,59H,12,15,18-21,23-25H2,1-8H3,(H,52,66)(H,53,60)(H,54,64)(H,55,62)(H,56,63)(H,57,65)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,27-22+/t28-,29-,30+,32-,33-,34+,35-,36+,37-,38-/m0/s1

> <INCHI_KEY>
HBXZQNYNISTYMB-PRSKPVKISA-N

> <FORMULA>
C48H74N10O13

> <MOLECULAR_WEIGHT>
999.177

> <EXACT_MASS>
998.543682483

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
107.35096786021445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-18-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-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>
0.36

> <JCHEM_LOGP>
-2.9790820485885807

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6997831220456083

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0760219747632784

> <JCHEM_PKA_STRONGEST_BASIC>
10.827288279361271

> <JCHEM_POLAR_SURFACE_AREA>
363.36999999999995

> <JCHEM_REFRACTIVITY>
259.83190000000025

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-18-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-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

145146  0  0  0  0  0  0  0  0999 V2000
    8.1832   -0.9990    2.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969   -0.8855    0.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6082    0.0753    0.3224 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7392   -0.4279   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7530   -1.1668    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6098   -2.5226    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4639   -3.3169    1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5397   -2.6730    1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7044   -1.3082    1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8210   -0.5458    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8569    1.2413   -0.1842 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7059    2.2407   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470    1.2712   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6685    0.3418   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1744   -0.9525   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961    0.5645   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608   -0.3173   -1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    0.0749   -1.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3924    0.6199   -0.3423 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    1.9036    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532    1.9499    1.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    3.1922   -0.5156 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4684    4.2980    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372    5.6687   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465    6.6459    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    8.0190    0.7073 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    8.4779    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193    7.6429    0.6125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650    9.8116    0.0341 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    3.2956   -1.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356    3.0872   -0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219    3.9167   -1.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537    1.9352   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484    2.0066    0.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0149    2.1021    1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    1.1840    2.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    3.2156    2.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648    0.8433   -0.3163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6992    0.1273    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684   -1.0938    0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1173    0.6120    0.1072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2010    2.1011   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6062    2.6504   -0.0541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3287    1.9885   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3373    2.5516    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7067    0.0805    1.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7445   -0.8278    1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6098   -0.4948    2.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0105   -2.1033    0.7881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7470   -2.1371   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5115   -3.2442    1.5206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9558   -4.4378    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5740   -5.5485    1.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209   -4.6395    0.2540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0066   -5.3486   -1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5867   -6.5765   -0.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8018   -5.5581    0.9492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3685   -6.5044    1.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216   -5.4788    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -6.5965    0.6373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391   -4.2603    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362   -3.9854   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774   -3.7943   -1.2816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2205   -5.1192   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -5.2268   -0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   -6.2067   -1.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782   -2.7656   -0.4761 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -2.0293   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432   -2.0512    0.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -1.1830   -1.9318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0529   -0.8015   -2.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9449   -0.0101    2.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2520   -1.1583    2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612   -1.7838    2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2926    0.4584    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2789    0.4161   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3572   -1.1604   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7639   -3.0098   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3223   -4.3957    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2210   -3.2863    2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5481   -0.8458    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9587    0.5301    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8791    1.9107    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7826    1.9941   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    3.2673   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6838    2.3003   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    2.2218   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1783   -1.0276   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8387   -1.7356   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671   -1.2517   -2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.5187   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -1.2866   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    0.8431   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597   -0.0093    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    3.3833   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    4.1235    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    4.2414    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172    5.8624   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134    5.8979   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    6.4158    1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    6.5263    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571    7.1853    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    7.5151   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697   10.6078    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    9.9977   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753    3.5523   -2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    1.8311    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132    1.0214   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3354    2.9485   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    4.1593    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603    0.4508   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5802    0.2053   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8092    2.3102   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5919    2.6521    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4926    3.7450   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1441    2.6458   -1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8326    1.0397   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6335    1.8362   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2073    1.8543    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8372    3.5528    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2575    0.4491    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1568   -2.2287    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6817   -2.1427   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6087   -3.1380    2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2225   -3.6898    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0142   -5.4282   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6371   -4.6842   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2241   -6.8039   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8339   -5.9929    2.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0131   -7.2630    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -7.1003    2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1643   -3.4087    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690   -4.8703   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783   -3.1181   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -3.5796   -2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -6.9804   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741   -2.5344    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006   -1.8334   -2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871    0.2999   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098   -1.0727   -2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229   -1.2028   -3.7489 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 22 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 34 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 41 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 54 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  0
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 70 71  1  0
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 70 18  1  0
  1 72  1  0
  1 73  1  0
  1 74  1  0
  3 75  1  1
  4 76  1  0
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 15 88  1  0
 15 89  1  0
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 16 91  1  0
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 71144  1  0
 71145  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       8.183  -0.999   2.344  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.897  -0.886   0.994  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.608   0.075   0.322  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.739  -0.428  -0.552  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.753  -1.167   0.268  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.610  -2.523   0.428  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.464  -3.317   1.152  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.540  -2.673   1.754  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.704  -1.308   1.608  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.821  -0.546   0.869  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.857   1.241  -0.184  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.706   2.241  -0.971  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.447   1.271  -0.406  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.668   0.342  -0.873  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.174  -0.953  -1.266  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.196   0.565  -1.018  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.361  -0.317  -1.466  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.913   0.075  -1.547  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.392   0.620  -0.342  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.606   1.904   0.188  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.953   1.950   1.425  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.475   3.192  -0.516  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.468   4.298   0.542  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.337   5.669  -0.042  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.347   6.646   1.140  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.219   8.019   0.707  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.039   8.478   0.460  0.00  0.00           C+0
HETATM   28  N   UNK     0      -1.119   7.643   0.613  0.00  0.00           N+0
HETATM   29  N   UNK     0      -0.165   9.812   0.034  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.298   3.296  -1.351  0.00  0.00           N+0
HETATM   31  C   UNK     0      -1.036   3.087  -0.910  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.922   3.917  -1.237  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.454   1.935  -0.075  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.948   2.007   0.247  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.015   2.102   1.726  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.588   1.184   2.354  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.429   3.216   2.304  0.00  0.00           O+0
HETATM   38  N   UNK     0      -3.565   0.843  -0.316  0.00  0.00           N+0
HETATM   39  C   UNK     0      -4.699   0.127   0.077  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.568  -1.094   0.465  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.117   0.612   0.107  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.201   2.101  -0.051  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.606   2.650  -0.054  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.329   1.988  -1.222  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.337   2.552   1.232  0.00  0.00           C+0
HETATM   46  N   UNK     0      -6.707   0.081   1.295  0.00  0.00           N+0
HETATM   47  C   UNK     0      -7.745  -0.828   1.469  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.610  -0.495   2.376  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.011  -2.103   0.788  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.747  -2.137  -0.678  0.00  0.00           C+0
HETATM   51  N   UNK     0      -7.511  -3.244   1.521  0.00  0.00           N+0
HETATM   52  C   UNK     0      -6.956  -4.438   1.039  0.00  0.00           C+0
HETATM   53  O   UNK     0      -7.574  -5.548   1.292  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.721  -4.640   0.254  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.007  -5.349  -1.074  0.00  0.00           C+0
HETATM   56  O   UNK     0      -6.587  -6.577  -0.886  0.00  0.00           O+0
HETATM   57  N   UNK     0      -4.802  -5.558   0.949  0.00  0.00           N+0
HETATM   58  C   UNK     0      -5.369  -6.504   1.889  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.422  -5.479   0.669  0.00  0.00           C+0
HETATM   60  O   UNK     0      -2.796  -6.596   0.637  0.00  0.00           O+0
HETATM   61  C   UNK     0      -2.639  -4.260   0.412  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.336  -3.985  -1.020  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.877  -3.794  -1.282  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.221  -5.119  -1.077  0.00  0.00           C+0
HETATM   65  O   UNK     0       0.739  -5.227  -0.267  0.00  0.00           O+0
HETATM   66  O   UNK     0      -0.673  -6.207  -1.777  0.00  0.00           O+0
HETATM   67  N   UNK     0      -0.278  -2.766  -0.476  0.00  0.00           N+0
HETATM   68  C   UNK     0       0.878  -2.029  -0.740  0.00  0.00           C+0
HETATM   69  O   UNK     0       1.843  -2.051   0.112  0.00  0.00           O+0
HETATM   70  C   UNK     0       1.154  -1.183  -1.932  0.00  0.00           C+0
HETATM   71  C   UNK     0      -0.053  -0.802  -2.712  0.00  0.00           C+0
HETATM   72  H   UNK     0       7.945  -0.010   2.841  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.252  -1.158   2.548  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.561  -1.784   2.807  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.293   0.458   1.232  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.279   0.416  -1.034  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.357  -1.160  -1.260  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.764  -3.010  -0.050  0.00  0.00           H+0
HETATM   79  H   UNK     0      11.322  -4.396   1.259  0.00  0.00           H+0
HETATM   80  H   UNK     0      13.221  -3.286   2.328  0.00  0.00           H+0
HETATM   81  H   UNK     0      13.548  -0.846   2.089  0.00  0.00           H+0
HETATM   82  H   UNK     0      11.959   0.530   0.760  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.879   1.911   0.841  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.783   1.994  -2.029  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.278   3.267  -0.920  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.684   2.300  -0.450  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.855   2.222  -0.165  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.178  -1.028  -1.631  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.839  -1.736  -0.546  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.567  -1.252  -2.201  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.832   1.519  -0.731  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.676  -1.287  -1.763  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.797   0.843  -2.348  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.760  -0.009   0.243  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.385   3.383  -1.111  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.654   4.123   1.275  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.461   4.241   1.039  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.417   5.862  -0.594  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.213   5.898  -0.700  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.505   6.416   1.810  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.307   6.526   1.684  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.357   7.185   1.507  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.720   7.515  -0.229  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.170  10.608   0.613  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.659   9.998  -0.874  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.475   3.552  -2.373  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.830   1.831   0.836  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.313   1.021  -0.696  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.335   2.949  -0.212  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.702   4.159   2.044  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.060   0.451  -1.188  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.580   0.205  -0.842  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.809   2.310  -1.092  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.592   2.652   0.696  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.493   3.745  -0.328  0.00  0.00           H+0
HETATM  116  H   UNK     0      -9.144   2.646  -1.598  0.00  0.00           H+0
HETATM  117  H   UNK     0      -8.833   1.040  -0.902  0.00  0.00           H+0
HETATM  118  H   UNK     0      -7.633   1.836  -2.072  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.666   2.344   2.064  0.00  0.00           H+0
HETATM  120  H   UNK     0      -9.207   1.854   1.143  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.837   3.553   1.425  0.00  0.00           H+0
HETATM  122  H   UNK     0      -6.258   0.449   2.202  0.00  0.00           H+0
HETATM  123  H   UNK     0      -9.157  -2.229   0.858  0.00  0.00           H+0
HETATM  124  H   UNK     0      -6.682  -2.143  -0.929  0.00  0.00           H+0
HETATM  125  H   UNK     0      -8.320  -1.329  -1.204  0.00  0.00           H+0
HETATM  126  H   UNK     0      -8.265  -3.072  -1.057  0.00  0.00           H+0
HETATM  127  H   UNK     0      -7.609  -3.138   2.584  0.00  0.00           H+0
HETATM  128  H   UNK     0      -5.223  -3.690   0.109  0.00  0.00           H+0
HETATM  129  H   UNK     0      -5.014  -5.428  -1.597  0.00  0.00           H+0
HETATM  130  H   UNK     0      -6.637  -4.684  -1.675  0.00  0.00           H+0
HETATM  131  H   UNK     0      -7.224  -6.804  -1.624  0.00  0.00           H+0
HETATM  132  H   UNK     0      -5.834  -5.993   2.775  0.00  0.00           H+0
HETATM  133  H   UNK     0      -6.013  -7.263   1.425  0.00  0.00           H+0
HETATM  134  H   UNK     0      -4.530  -7.100   2.358  0.00  0.00           H+0
HETATM  135  H   UNK     0      -1.643  -4.290   0.952  0.00  0.00           H+0
HETATM  136  H   UNK     0      -3.164  -3.409   0.917  0.00  0.00           H+0
HETATM  137  H   UNK     0      -2.669  -4.870  -1.611  0.00  0.00           H+0
HETATM  138  H   UNK     0      -2.878  -3.118  -1.442  0.00  0.00           H+0
HETATM  139  H   UNK     0      -0.774  -3.580  -2.382  0.00  0.00           H+0
HETATM  140  H   UNK     0      -0.111  -6.980  -2.060  0.00  0.00           H+0
HETATM  141  H   UNK     0      -0.774  -2.534   0.442  0.00  0.00           H+0
HETATM  142  H   UNK     0       1.801  -1.833  -2.593  0.00  0.00           H+0
HETATM  143  H   UNK     0      -0.087   0.300  -2.819  0.00  0.00           H+0
HETATM  144  H   UNK     0      -1.010  -1.073  -2.200  0.00  0.00           H+0
HETATM  145  H   UNK     0      -0.023  -1.203  -3.749  0.00  0.00           H+0
CONECT    1    2   72   73   74                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   11   75                                             
CONECT    4    3    5   76   77                                             
CONECT    5    4    6   10                                                  
CONECT    6    5    7   78                                                  
CONECT    7    6    8   79                                                  
CONECT    8    7    9   80                                                  
CONECT    9    8   10   81                                                  
CONECT   10    9    5   82                                                  
CONECT   11    3   12   13   83                                             
CONECT   12   11   84   85   86                                             
CONECT   13   11   14   87                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   88   89   90                                             
CONECT   16   14   17   91                                                  
CONECT   17   16   18   92                                                  
CONECT   18   17   19   70   93                                             
CONECT   19   18   20   94                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30   95                                             
CONECT   23   22   24   96   97                                             
CONECT   24   23   25   98   99                                             
CONECT   25   24   26  100  101                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27  102  103                                                  
CONECT   29   27  104  105                                                  
CONECT   30   22   31  106                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34  107  108                                             
CONECT   34   33   35   38  109                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35  110                                                       
CONECT   38   34   39  111                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46  112                                             
CONECT   42   41   43  113  114                                             
CONECT   43   42   44   45  115                                             
CONECT   44   43  116  117  118                                             
CONECT   45   43  119  120  121                                             
CONECT   46   41   47  122                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51  123                                             
CONECT   50   49  124  125  126                                             
CONECT   51   49   52  127                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   57  128                                             
CONECT   55   54   56  129  130                                             
CONECT   56   55  131                                                       
CONECT   57   54   58   59                                                  
CONECT   58   57  132  133  134                                             
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62  135  136                                             
CONECT   62   61   63  137  138                                             
CONECT   63   62   64   67  139                                             
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64  140                                                       
CONECT   67   63   68  141                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   18  142                                             
CONECT   71   70  143  144  145                                             
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    3                                                            
CONECT   76    4                                                            
CONECT   77    4                                                            
CONECT   78    6                                                            
CONECT   79    7                                                            
CONECT   80    8                                                            
CONECT   81    9                                                            
CONECT   82   10                                                            
CONECT   83   11                                                            
CONECT   84   12                                                            
CONECT   85   12                                                            
CONECT   86   12                                                            
CONECT   87   13                                                            
CONECT   88   15                                                            
CONECT   89   15                                                            
CONECT   90   15                                                            
CONECT   91   16                                                            
CONECT   92   17                                                            
CONECT   93   18                                                            
CONECT   94   19                                                            
CONECT   95   22                                                            
CONECT   96   23                                                            
CONECT   97   23                                                            
CONECT   98   24                                                            
CONECT   99   24                                                            
CONECT  100   25                                                            
CONECT  101   25                                                            
CONECT  102   28                                                            
CONECT  103   28                                                            
CONECT  104   29                                                            
CONECT  105   29                                                            
CONECT  106   30                                                            
CONECT  107   33                                                            
CONECT  108   33                                                            
CONECT  109   34                                                            
CONECT  110   37                                                            
CONECT  111   38                                                            
CONECT  112   41                                                            
CONECT  113   42                                                            
CONECT  114   42                                                            
CONECT  115   43                                                            
CONECT  116   44                                                            
CONECT  117   44                                                            
CONECT  118   44                                                            
CONECT  119   45                                                            
CONECT  120   45                                                            
CONECT  121   45                                                            
CONECT  122   46                                                            
CONECT  123   49                                                            
CONECT  124   50                                                            
CONECT  125   50                                                            
CONECT  126   50                                                            
CONECT  127   51                                                            
CONECT  128   54                                                            
CONECT  129   55                                                            
CONECT  130   55                                                            
CONECT  131   56                                                            
CONECT  132   58                                                            
CONECT  133   58                                                            
CONECT  134   58                                                            
CONECT  135   61                                                            
CONECT  136   61                                                            
CONECT  137   62                                                            
CONECT  138   62                                                            
CONECT  139   63                                                            
CONECT  140   66                                                            
CONECT  141   67                                                            
CONECT  142   70                                                            
CONECT  143   71                                                            
CONECT  144   71                                                            
CONECT  145   71                                                            
MASTER        0    0    0    0    0    0    0    0  145    0  292    0
END

RDKit          3D

145146  0  0  0  0  0  0  0  0999 V2000
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 71144  1  0
 71145  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,5R,8S,11R,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-2-(hydroxymethyl)-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-8-(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate	Generator

Chemical Formula

C₄₈H₇₄N₁₀O₁₃

Average Mass

999.1770 Da

Monoisotopic Mass

998.54368 Da

IUPAC Name

(2S,5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-18-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-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@H](CO)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C48H74N10O13/c1-26(2)21-35-44(65)57-36(47(69)70)24-39(60)53-33(15-12-20-51-48(49)50)43(64)54-32(17-16-27(3)22-28(4)38(71-8)23-31-13-10-9-11-14-31)29(5)41(62)55-34(46(67)68)18-19-40(61)58(7)37(25-59)45(66)52-30(6)42(63)56-35/h9-11,13-14,16-17,22,26,28-30,32-38,59H,12,15,18-21,23-25H2,1-8H3,(H,52,66)(H,53,60)(H,54,64)(H,55,62)(H,56,63)(H,57,65)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,27-22+/t28-,29-,30+,32-,33-,34+,35-,36+,37-,38-/m0/s1

InChI Key

HBXZQNYNISTYMB-PRSKPVKISA-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
Planktothrix	NPAtlas	15322739

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Macrolactam
Alpha-amino acid or derivatives
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Lactam
Guanidine
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.36	ALOGPS
logP	-3	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	10.83	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	363.37 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	259.83 m³·mol⁻¹	ChemAxon
Polarizability	107.35 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

NPA028671

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684704

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Welker M, Christiansen G, von Dohren H: Diversity of coexisting Planktothrix (cyanobacteria) chemotypes deduced by mass spectral analysis of microystins and other oligopeptides. Arch Microbiol. 2004 Oct;182(4):288-98. doi: 10.1007/s00203-004-0711-3. Epub 2004 Aug 20. [PubMed:15322739 ]

Showing NP-Card for [D-Asp3,Mser7]MC‐LR (NP0005466)

MOL for NP0005466 ([D-Asp3,Mser7]MC‐LR)

3D MOL for NP0005466 ([D-Asp3,Mser7]MC‐LR)

3D SDF for NP0005466 ([D-Asp3,Mser7]MC‐LR)

3D-SDF for NP0005466 ([D-Asp3,Mser7]MC‐LR)

PDB for NP0005466 ([D-Asp3,Mser7]MC‐LR)

3D PDB for NP0005466 ([D-Asp3,Mser7]MC‐LR)

SMILES for NP0005466 ([D-Asp3,Mser7]MC‐LR)

INCHI for NP0005466 ([D-Asp3,Mser7]MC‐LR)

Structure for NP0005466 ([D-Asp3,Mser7]MC‐LR)

3D Structure for NP0005466 ([D-Asp3,Mser7]MC‐LR)