NP-MRD: Showing NP-Card for lyngbyabellin N (NP0041867)

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Record Information

Version

2.0

Created at

2021-06-20 23:40:26 UTC

Updated at

2021-06-30 00:16:38 UTC

NP-MRD ID

NP0041867

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lyngbyabellin N

Provided By

JEOL Database JEOL Logo

Description

Lyngbyabellin N belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. lyngbyabellin N is found in Moorea bouillonii. lyngbyabellin N was first documented in 2012 (PMID: 24574859). Based on a literature review very few articles have been published on Lyngbyabellin N.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101403D          

117119  0  0  0  0            999 V2000
    4.1325    6.3201    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    5.1135    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    5.1421    2.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    3.9861    0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7418    0.9772 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2108    1.6280    0.0897 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7057    0.4427    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    0.4318    2.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832   -0.6165    0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425   -1.8601    0.6887 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8018   -2.8044   -0.3879 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7843   -3.1680   -1.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911   -4.4376   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828   -5.3117   -0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -4.6504   -2.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -5.8925   -2.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -5.7649   -3.1975 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -4.0598   -3.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -3.6086   -2.6832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -3.2031   -4.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8610   -2.5621   -5.3130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0813   -1.6574   -5.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -3.6075   -6.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837   -2.1316   -3.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -2.4738   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464   -3.5890   -1.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -1.2583   -1.3245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7087   -0.7926   -1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814   -1.6251    0.1736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7139   -0.4795    1.1122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2005   -0.5026    1.4808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5399    0.6618    2.4270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0361    0.8571    2.7444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2238    2.0073    3.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9446    1.2510    1.2455 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7383   -0.6285    3.4598 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1184   -1.8797    0.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021   -2.7203    1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430   -3.2730    2.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424   -2.8548    1.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -3.6428    2.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -3.5057    2.6684 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   -2.4268    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -2.1614    0.9399 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027    2.6288    1.2536 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6944    1.4328    2.1323 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1575    1.5058    3.6009 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4942    2.6569    4.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    0.1831    4.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    2.5891    0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    3.7208   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672    4.8663   -0.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    3.4168   -1.9011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4517    3.0722   -1.4711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9007    3.7472   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768    3.4762   -2.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    2.3446   -2.6847 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0350    1.8100   -3.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    2.8635   -3.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783    6.3631   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884    7.2200    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    6.2860   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    2.7705    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703    1.2870   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702    2.0073   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330   -1.6687    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697   -3.6814    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814   -2.2864   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385   -6.8449   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -3.7872   -4.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -1.9105   -5.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172   -0.9385   -4.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -1.0871   -6.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817   -2.2346   -4.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162   -3.1211   -7.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -4.2549   -6.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -4.2390   -6.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -0.4757   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070   -0.6755   -2.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840    0.1749   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -1.5184   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671   -2.5324    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    0.4851    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -0.5276    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160   -0.4497    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283   -1.4573    1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486    1.5925    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    0.5127    3.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2819    2.1713    3.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8250    2.9460    3.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7016    1.8082    4.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -4.2675    3.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    3.5461    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984    1.3530    2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    0.5049    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412    1.6531    3.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770    2.6375    5.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    3.6284    3.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    2.5943    4.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632    0.2135    5.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -0.0393    4.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -0.6434    3.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031    1.7165   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    4.3398   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253    1.9921   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531    3.5246    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    4.8358   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    3.3823    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497    4.5571   -2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172    2.9798   -3.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924    3.2172   -2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    2.5920   -4.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180    1.2650   -3.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.0730   -4.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    2.0702   -3.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    3.6940   -3.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    3.2062   -2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
 24 25  1  0  0  0  0
 17 18  1  0  0  0  0
 25 27  1  0  0  0  0
 27 29  1  0  0  0  0
 18 19  2  0  0  0  0
 25 26  2  0  0  0  0
 29 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  6  0  0  0
 18 20  1  0  0  0  0
 33 36  1  0  0  0  0
 30 31  1  0  0  0  0
 10  9  1  0  0  0  0
 15 13  1  0  0  0  0
 27 28  1  0  0  0  0
 44 40  1  0  0  0  0
  9  7  1  0  0  0  0
 13 12  1  0  0  0  0
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  5  6  1  0  0  0  0
 13 14  2  0  0  0  0
  7  8  2  0  0  0  0
 41 42  1  0  0  0  0
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 12 11  1  0  0  0  0
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M  END

     RDKit          3D

117119  0  0  0  0  0  0  0  0999 V2000
    4.1325    6.3201    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    5.1135    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    5.1421    2.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    3.9861    0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7418    0.9772 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2108    1.6280    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    0.4427    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    0.4318    2.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832   -0.6165    0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425   -1.8601    0.6887 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8018   -2.8044   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7843   -3.1680   -1.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911   -4.4376   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828   -5.3117   -0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -4.6504   -2.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -5.8925   -2.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -5.7649   -3.1975 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -4.0598   -3.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -3.6086   -2.6832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -3.2031   -4.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8610   -2.5621   -5.3130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0813   -1.6574   -5.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212101403D          

117119  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0041867

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C(=O)O[C@@]1([H])C2=NC(=C([H])S2)C(=O)O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C(Cl)(Cl)C([H])([H])[H])[C@@]([H])(C(=O)O[C@]([H])(C2=NC(=C([H])S2)C(=O)OC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H58Cl2N4O11S2/c1-20(2)15-25(43-34(49)32(21(3)4)46(10)11)29(54-24(8)47)16-31(48)55-30-17-53-38(51)26-18-59-36(45-26)33(22(5)6)57-37(50)23(7)28(13-12-14-40(9,41)42)56-39(52)27-19-58-35(30)44-27/h18-23,25,28-30,32-33H,12-17H2,1-11H3,(H,43,49)/t23-,25-,28-,29+,30+,32-,33-/m0/s1

> <INCHI_KEY>
SCYRNRIZFGMUSB-STOGWRBBSA-N

> <FORMULA>
C40H58Cl2N4O11S2

> <MOLECULAR_WEIGHT>
905.94

> <EXACT_MASS>
904.2920565

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
91.07855553980232

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,12S,13S,16S)-12-(4,4-dichloropentyl)-13-methyl-2,10,14-trioxo-16-(propan-2-yl)-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1^{6,9}]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl (3R,4S)-3-(acetyloxy)-4-[(2S)-2-(dimethylamino)-3-methylbutanamido]-6-methylheptanoate

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
7.509807417

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.232547703220714

> <JCHEM_PKA_STRONGEST_BASIC>
8.331885509479678

> <JCHEM_POLAR_SURFACE_AREA>
189.62000000000003

> <JCHEM_REFRACTIVITY>
221.34740000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,12S,13S,16S)-12-(4,4-dichloropentyl)-16-isopropyl-13-methyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1^{6,9}]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl (3R,4S)-3-(acetyloxy)-4-[(2S)-2-(dimethylamino)-3-methylbutanamido]-6-methylheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

117119  0  0  0  0  0  0  0  0999 V2000
    4.1325    6.3201    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    5.1135    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    5.1421    2.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    3.9861    0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7418    0.9772 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2108    1.6280    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    0.4427    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    0.4318    2.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832   -0.6165    0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425   -1.8601    0.6887 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8018   -2.8044   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7843   -3.1680   -1.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911   -4.4376   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828   -5.3117   -0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -4.6504   -2.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -5.8925   -2.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -5.7649   -3.1975 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -4.0598   -3.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -3.6086   -2.6832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -3.2031   -4.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8610   -2.5621   -5.3130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0813   -1.6574   -5.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -3.6075   -6.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837   -2.1316   -3.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -2.4738   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464   -3.5890   -1.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -1.2583   -1.3245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7087   -0.7926   -1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814   -1.6251    0.1736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7139   -0.4795    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005   -0.5026    1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    0.6618    2.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0361    0.8571    2.7444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2238    2.0073    3.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9446    1.2510    1.2455 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7383   -0.6285    3.4598 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1184   -1.8797    0.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021   -2.7203    1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430   -3.2730    2.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424   -2.8548    1.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -3.6428    2.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -3.5057    2.6684 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   -2.4268    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -2.1614    0.9399 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027    2.6288    1.2536 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6944    1.4328    2.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    1.5058    3.6009 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4942    2.6569    4.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    0.1831    4.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    2.5891    0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    3.7208   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672    4.8663   -0.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    3.4168   -1.9011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4517    3.0722   -1.4711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9007    3.7472   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768    3.4762   -2.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    2.3446   -2.6847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    1.8100   -3.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    2.8635   -3.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783    6.3631   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884    7.2200    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    6.2860   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    2.7705    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703    1.2870   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702    2.0073   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330   -1.6687    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697   -3.6814    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814   -2.2864   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385   -6.8449   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9172   -0.9385   -4.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9817   -2.2346   -4.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162   -3.1211   -7.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -4.2549   -6.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -4.2390   -6.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -0.4757   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070   -0.6755   -2.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840    0.1749   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -1.5184   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671   -2.5324    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    0.4851    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -0.5276    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160   -0.4497    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283   -1.4573    1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486    1.5925    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    0.5127    3.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2819    2.1713    3.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8250    2.9460    3.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7016    1.8082    4.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -4.2675    3.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    3.5461    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984    1.3530    2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    0.5049    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412    1.6531    3.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770    2.6375    5.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    3.6284    3.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    2.5943    4.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632    0.2135    5.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -0.0393    4.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -0.6434    3.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031    1.7165   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    4.3398   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253    1.9921   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531    3.5246    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    4.8358   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    3.3823    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497    4.5571   -2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172    2.9798   -3.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924    3.2172   -2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    2.5920   -4.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180    1.2650   -3.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.0730   -4.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    2.0702   -3.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    3.6940   -3.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    3.2062   -2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 24 25  1  0
 17 18  1  0
 25 27  1  0
 27 29  1  0
 18 19  2  0
 25 26  2  0
 29 37  1  0
 32 33  1  0
 33 35  1  6
 18 20  1  0
 33 36  1  0
 30 31  1  0
 10  9  1  0
 15 13  1  0
 27 28  1  0
 44 40  1  0
  9  7  1  0
 13 12  1  0
  7  6  1  0
 40 41  2  0
  5  6  1  0
 13 14  2  0
  7  8  2  0
 41 42  1  0
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 21 23  1  0
  4  2  1  0
 15 16  2  0
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  1 62  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       4.133   6.320   0.181  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.913   5.114   1.041  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.799   5.142   2.258  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.913   3.986   0.276  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.637   2.742   0.977  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.211   1.628   0.090  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.706   0.443   0.875  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.950   0.432   2.072  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.883  -0.617   0.041  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.242  -1.860   0.689  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.802  -2.804  -0.388  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.784  -3.168  -1.342  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.291  -4.438  -1.242  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.783  -5.312  -0.535  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.091  -4.650  -2.052  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.509  -5.893  -2.230  0.00  0.00           C+0
HETATM   17  S   UNK     0       1.106  -5.765  -3.197  0.00  0.00           S+0
HETATM   18  C   UNK     0       1.333  -4.060  -3.291  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.412  -3.609  -2.683  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.318  -3.203  -4.013  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.861  -2.562  -5.313  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.081  -1.657  -5.106  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.156  -3.607  -6.390  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.084  -2.132  -3.126  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.967  -2.474  -2.149  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.446  -3.589  -1.995  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.345  -1.258  -1.325  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.709  -0.793  -1.823  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.281  -1.625   0.174  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.714  -0.480   1.112  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.200  -0.503   1.481  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.540   0.662   2.427  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.036   0.857   2.744  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.224   2.007   3.734  0.00  0.00           C+0
HETATM   35 Cl   UNK     0      -5.945   1.251   1.246  0.00  0.00          Cl+0
HETATM   36 Cl   UNK     0      -5.738  -0.629   3.460  0.00  0.00          Cl+0
HETATM   37  O   UNK     0       0.118  -1.880   0.453  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.402  -2.720   1.494  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.443  -3.273   2.188  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.842  -2.855   1.712  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.409  -3.643   2.698  0.00  0.00           C+0
HETATM   42  S   UNK     0       4.117  -3.506   2.668  0.00  0.00           S+0
HETATM   43  C   UNK     0       4.001  -2.427   1.336  0.00  0.00           C+0
HETATM   44  N   UNK     0       2.772  -2.161   0.940  0.00  0.00           N+0
HETATM   45  C   UNK     0       2.103   2.629   1.254  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.694   1.433   2.132  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.158   1.506   3.601  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.494   2.657   4.360  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.845   0.183   4.306  0.00  0.00           C+0
HETATM   50  N   UNK     0       1.323   2.589   0.013  0.00  0.00           N+0
HETATM   51  C   UNK     0       0.870   3.721  -0.638  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.067   4.866  -0.241  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.017   3.417  -1.901  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.452   3.072  -1.471  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.901   3.747  -0.162  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.477   3.476  -2.545  0.00  0.00           C+0
HETATM   57  N   UNK     0       0.730   2.345  -2.685  0.00  0.00           N+0
HETATM   58  C   UNK     0      -0.035   1.810  -3.809  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.008   2.864  -3.209  0.00  0.00           C+0
HETATM   60  H   UNK     0       5.178   6.363  -0.132  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.888   7.220   0.753  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.475   6.286  -0.692  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.184   2.771   1.926  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.470   1.287  -0.641  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.070   2.007  -0.477  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.033  -1.669   1.425  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.270  -3.681   0.073  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.581  -2.286  -0.958  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.838  -6.845  -1.837  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.574  -3.787  -4.280  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.063  -1.911  -5.696  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.917  -0.939  -4.298  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.289  -1.087  -6.018  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.982  -2.235  -4.873  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.416  -3.121  -7.337  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.993  -4.255  -6.109  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.280  -4.239  -6.572  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.601  -0.476  -1.523  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.707  -0.676  -2.913  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.984   0.175  -1.396  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.491  -1.518  -1.576  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.867  -2.532   0.368  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.450   0.485   0.662  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.137  -0.528   2.045  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.816  -0.450   0.582  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.428  -1.457   1.968  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.149   1.593   1.994  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.989   0.513   3.366  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.282   2.171   3.970  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.825   2.946   3.332  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.702   1.808   4.677  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.905  -4.268   3.423  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.782   3.546   1.757  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.598   1.353   2.125  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.052   0.505   1.672  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.241   1.653   3.643  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.777   2.638   5.418  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.802   3.628   3.963  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.402   2.594   4.302  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.163   0.214   5.353  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.773  -0.039   4.282  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.376  -0.643   3.825  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.203   1.716  -0.497  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.001   4.340  -2.497  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.525   1.992  -1.307  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.953   3.525   0.049  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.794   4.836  -0.218  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.331   3.382   0.698  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.450   4.557  -2.723  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.317   2.980  -3.502  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.492   3.217  -2.224  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.335   2.592  -4.515  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.918   1.265  -3.466  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.557   1.073  -4.364  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.555   2.070  -3.732  0.00  0.00           H+0
HETATM  116  H   UNK     0       1.855   3.694  -3.908  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.672   3.206  -2.410  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   45    4   63                                             
CONECT    6    7    5   64   65                                             
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9   10    7                                                       
CONECT   10    9   11   43   66                                             
CONECT   11   12   10   67   68                                             
CONECT   12   13   11                                                       
CONECT   13   15   12   14                                                  
CONECT   14   13                                                            
CONECT   15   13   19   16                                                  
CONECT   16   17   15   69                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   15                                                       
CONECT   20   18   21   24   70                                             
CONECT   21   20   22   23   71                                             
CONECT   22   21   72   73   74                                             
CONECT   23   21   75   76   77                                             
CONECT   24   25   20                                                       
CONECT   25   24   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25   29   28   78                                             
CONECT   28   27   79   80   81                                             
CONECT   29   27   37   30   82                                             
CONECT   30   31   29   83   84                                             
CONECT   31   30   32   85   86                                             
CONECT   32   33   31   87   88                                             
CONECT   33   32   35   36   34                                             
CONECT   34   33   89   90   91                                             
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   29   38                                                       
CONECT   38   40   39   37                                                  
CONECT   39   38                                                            
CONECT   40   44   41   38                                                  
CONECT   41   40   42   92                                                  
CONECT   42   41   43                                                       
CONECT   43   42   10   44                                                  
CONECT   44   40   43                                                       
CONECT   45    5   50   46   93                                             
CONECT   46   45   47   94   95                                             
CONECT   47   46   48   49   96                                             
CONECT   48   47   97   98   99                                             
CONECT   49   47  100  101  102                                             
CONECT   50   45   51  103                                                  
CONECT   51   50   53   52                                                  
CONECT   52   51                                                            
CONECT   53   51   57   54  104                                             
CONECT   54   53   55   56  105                                             
CONECT   55   54  106  107  108                                             
CONECT   56   54  109  110  111                                             
CONECT   57   53   58   59                                                  
CONECT   58   57  112  113  114                                             
CONECT   59   57  115  116  117                                             
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    6                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   16                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   32                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   34                                                            
CONECT   92   41                                                            
CONECT   93   45                                                            
CONECT   94   46                                                            
CONECT   95   46                                                            
CONECT   96   47                                                            
CONECT   97   48                                                            
CONECT   98   48                                                            
CONECT   99   48                                                            
CONECT  100   49                                                            
CONECT  101   49                                                            
CONECT  102   49                                                            
CONECT  103   50                                                            
CONECT  104   53                                                            
CONECT  105   54                                                            
CONECT  106   55                                                            
CONECT  107   55                                                            
CONECT  108   55                                                            
CONECT  109   56                                                            
CONECT  110   56                                                            
CONECT  111   56                                                            
CONECT  112   58                                                            
CONECT  113   58                                                            
CONECT  114   58                                                            
CONECT  115   59                                                            
CONECT  116   59                                                            
CONECT  117   59                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  238    0
END

RDKit          3D

117119  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₈Cl₂N₄O₁₁S₂

Average Mass

905.9400 Da

Monoisotopic Mass

904.29206 Da

IUPAC Name

(5R,12S,13S,16S)-12-(4,4-dichloropentyl)-13-methyl-2,10,14-trioxo-16-(propan-2-yl)-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1^{6,9}]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl (3R,4S)-3-(acetyloxy)-4-[(2S)-2-(dimethylamino)-3-methylbutanamido]-6-methylheptanoate

Traditional Name

(5R,12S,13S,16S)-12-(4,4-dichloropentyl)-16-isopropyl-13-methyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1^{6,9}]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl (3R,4S)-3-(acetyloxy)-4-[(2S)-2-(dimethylamino)-3-methylbutanamido]-6-methylheptanoate

CAS Registry Number

Not Available

SMILES

[H]N(C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C(=O)O[C@@]1([H])C2=NC(=C([H])S2)C(=O)O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C(Cl)(Cl)C([H])([H])[H])[C@@]([H])(C(=O)O[C@]([H])(C2=NC(=C([H])S2)C(=O)OC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H58Cl2N4O11S2/c1-20(2)15-25(43-34(49)32(21(3)4)46(10)11)29(54-24(8)47)16-31(48)55-30-17-53-38(51)26-18-59-36(45-26)33(22(5)6)57-37(50)23(7)28(13-12-14-40(9,41)42)56-39(52)27-19-58-35(30)44-27/h18-23,25,28-30,32-33H,12-17H2,1-11H3,(H,43,49)/t23-,25-,28-,29+,30+,32-,33-/m0/s1

InChI Key

SCYRNRIZFGMUSB-STOGWRBBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Moorea bouillonii	JEOL database	Choi, H., et al, Eur. J. Org. Chem. 2012, 5141

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Pentacarboxylic acid or derivatives
Macrolactam
Valine or derivatives
Alpha-amino acid amide
Gamma amino acid or derivatives
Alpha-amino acid or derivatives
Thiazolecarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
N-acyl-amine
Fatty amide
Thiazole
Heteroaromatic compound
Azole
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Lactone
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Alkyl chloride
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	5.61	ALOGPS
logP	7.51	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.23	ChemAxon
pKa (Strongest Basic)	8.33	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	189.62 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	221.35 m³·mol⁻¹	ChemAxon
Polarizability	91.08 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29215023

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70677428

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Choi H, Mevers E, Byrum T, Valeriote FA, Gerwick WH: Lyngbyabellins K-N from Two Palmyra Atoll Collections of the Marine Cyanobacterium Moorea bouillonii. European J Org Chem. 2012 Sep 1;2012(27):5141-5150. doi: 10.1002/ejoc.201200691. Epub 2012 Aug 14. [PubMed:24574859 ]
Choi, H., et al. (2012). Choi, H., et al, Eur. J. Org. Chem. 2012, 5141. Eur. J. Org. Chem..

Showing NP-Card for lyngbyabellin N (NP0041867)

MOL for NP0041867 (lyngbyabellin N)

3D MOL for NP0041867 (lyngbyabellin N)

3D SDF for NP0041867 (lyngbyabellin N)

3D-SDF for NP0041867 (lyngbyabellin N)

PDB for NP0041867 (lyngbyabellin N)

3D PDB for NP0041867 (lyngbyabellin N)

SMILES for NP0041867 (lyngbyabellin N)

INCHI for NP0041867 (lyngbyabellin N)

Structure for NP0041867 (lyngbyabellin N)

3D Structure for NP0041867 (lyngbyabellin N)