NP-MRD: Showing NP-Card for Tiglicamide C (NP0008800)

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Record Information

Version

2.0

Created at

2020-12-09 06:18:05 UTC

Updated at

2021-07-15 17:01:27 UTC

NP-MRD ID

NP0008800

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tiglicamide C

Provided By

NPAtlas

Description

Tiglicamide C 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. Tiglicamide C is found in Lyngbya confervoides. Based on a literature review very few articles have been published on Tiglicamide C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120283D          

118119  0  0  0  0            999 V2000
    5.1132   -3.6888   -2.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335   -2.3926   -2.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386   -1.3147   -2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -1.4822   -1.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -0.7154   -1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157   -0.6094   -0.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    0.0344   -3.0573 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4325    0.9535   -3.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.6748   -2.9853 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.8624   -2.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    2.8573   -3.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    2.2677   -1.0118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5810    1.3845   -0.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    1.5185   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765    2.4380   -1.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295    0.7432    0.1945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5080    1.2301    1.5084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0062    2.6074    1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2621    3.0483    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099    4.3942    1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183    5.3269    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098    6.6706    2.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    4.9184    2.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    3.5976    2.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710    0.4205   -0.6651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -0.9219   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210   -1.7867    0.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421   -1.5456   -1.5334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1991   -2.6069   -0.8749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7486   -3.6782   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212   -4.7704    0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0922   -3.8071    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1899   -2.8110    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4159   -4.9130    0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8191   -5.0284    1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5792   -0.5495   -2.1280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6328   -1.2438   -2.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2855    0.2352   -1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    2.8414   -0.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8865    3.1261    1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    2.2358   -0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354    2.1246    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6248    2.9816    0.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    0.7602    1.2879 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9433    0.3421    2.1289 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9343   -0.9259    2.8378 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1072   -1.3728    4.0435 S   0  0  2  0  0  4  0  0  0  0  0  0
    5.8041   -1.5200    3.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -2.4989    4.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    0.9528    1.9887 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    0.8897    1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412    1.2941    2.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1654    0.4528    0.1988 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7762   -0.9312    0.2691 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9077   -0.9928    1.2602 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0611   -0.1410    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2036    0.5204   -0.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0968   -0.0607    1.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907    0.6916   -0.9775 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0918   -0.1556   -2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6889    0.1465   -3.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   -3.5868   -3.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622   -4.2450   -3.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3021   -4.3387   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8548   -2.3752   -3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450   -2.4242   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469   -0.7738   -3.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.4279   -2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    1.7956   -4.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901    0.4064   -4.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    0.1285   -3.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    3.1899   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    0.6635    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506   -0.2935    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297    0.5550    1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879    1.0886    2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9950    2.3448    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6155    4.6774    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249    7.3909    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    5.6550    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990    3.2632    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627    1.1585   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215   -1.9026   -2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0104   -3.2582   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0431   -1.9829    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1869   -3.2714    0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1763   -2.4200   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6850   -5.7014    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0308   -4.1289    2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4838   -5.2159    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8191   -5.9737    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0167    0.1543   -2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6602   -0.8836   -2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5067   -1.0265   -4.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6348   -2.3298   -2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6447    0.4128   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6628    1.1883   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2062   -0.3036   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    3.9177   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641    3.9593    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276    2.2532    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    3.4698    1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697    0.0908    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    0.4970    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    1.1640    2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -1.7730    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -1.0945    3.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2733   -2.4243    4.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581   -0.6852    3.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389   -1.7009    2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    1.1885    3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810    1.1304    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639   -1.7385    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2844   -1.0435   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5640   -0.8551    2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3003   -2.0595    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4219    0.8782    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    1.6826   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 19 20  1  0  0  0  0
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M  END

     RDKit          3D

118119  0  0  0  0  0  0  0  0999 V2000
    5.1132   -3.6888   -2.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335   -2.3926   -2.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386   -1.3147   -2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -1.4822   -1.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -0.7154   -1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157   -0.6094   -0.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    0.0344   -3.0573 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4325    0.9535   -3.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.6748   -2.9853 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.8624   -2.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    2.8573   -3.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    2.2677   -1.0118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5810    1.3845   -0.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    1.5185   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765    2.4380   -1.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295    0.7432    0.1945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5080    1.2301    1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062    2.6074    1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2621    3.0483    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099    4.3942    1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183    5.3269    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098    6.6706    2.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120283D          

118119  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0008800

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])[S@@](=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H57N7O13S/c1-9-21(5)33(51)46-31(20(3)4)38(56)45-29(19-24-11-13-25(48)14-12-24)37(55)47-32-23(7)60-40(58)28(17-18-61(8)59)44-36(54)27(15-16-30(49)50)43-35(53)26(10-2)42-34(52)22(6)41-39(32)57/h9-14,20,22-23,27-29,31-32,48H,15-19H2,1-8H3,(H,41,57)(H,42,52)(H,43,53)(H,44,54)(H,45,56)(H,46,51)(H,47,55)(H,49,50)/b21-9+,26-10-/t22-,23+,27+,28-,29+,31-,32-,61-/m0/s1

> <INCHI_KEY>
LNZZAPVTOPDKIB-RDIOVHBBSA-N

> <FORMULA>
C40H57N7O13S

> <MOLECULAR_WEIGHT>
875.99

> <EXACT_MASS>
875.373506097

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
90.6699444713084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-15-[(2R)-3-(4-hydroxyphenyl)-2-[(2S)-3-methyl-2-[(2E)-2-methylbut-2-enamido]butanamido]propanamido]-3-{2-[(S)-methanesulfinyl]ethyl}-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-6-yl]propanoic acid

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
-1.9008530386666675

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.451553607655843

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.791771597755948

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586759695

> <JCHEM_POLAR_SURFACE_AREA>
304.59999999999997

> <JCHEM_REFRACTIVITY>
222.19790000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-15-[(2R)-3-(4-hydroxyphenyl)-2-[(2S)-3-methyl-2-[(2E)-2-methylbut-2-enamido]butanamido]propanamido]-3-{2-[(S)-methanesulfinyl]ethyl}-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-6-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

118119  0  0  0  0  0  0  0  0999 V2000
    5.1132   -3.6888   -2.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335   -2.3926   -2.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386   -1.3147   -2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -1.4822   -1.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -0.7154   -1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157   -0.6094   -0.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    0.0344   -3.0573 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4325    0.9535   -3.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.6748   -2.9853 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.8624   -2.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    2.8573   -3.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    2.2677   -1.0118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5810    1.3845   -0.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    1.5185   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765    2.4380   -1.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295    0.7432    0.1945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5080    1.2301    1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062    2.6074    1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2621    3.0483    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099    4.3942    1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183    5.3269    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098    6.6706    2.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    4.9184    2.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    3.5976    2.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710    0.4205   -0.6651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -0.9219   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210   -1.7867    0.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421   -1.5456   -1.5334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1991   -2.6069   -0.8749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7486   -3.6782   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212   -4.7704    0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0922   -3.8071    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1899   -2.8110    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4159   -4.9130    0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8191   -5.0284    1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5792   -0.5495   -2.1280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6328   -1.2438   -2.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2855    0.2352   -1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    2.8414   -0.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8865    3.1261    1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    2.2358   -0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354    2.1246    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6248    2.9816    0.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    0.7602    1.2879 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9433    0.3421    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343   -0.9259    2.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072   -1.3728    4.0435 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.8041   -1.5200    3.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -2.4989    4.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    0.9528    1.9887 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    0.8897    1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412    1.2941    2.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1654    0.4528    0.1988 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7762   -0.9312    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9077   -0.9928    1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0611   -0.1410    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2036    0.5204   -0.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0968   -0.0607    1.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907    0.6916   -0.9775 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0918   -0.1556   -2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6889    0.1465   -3.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   -3.5868   -3.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       5.113  -3.689  -2.940  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.833  -2.393  -2.754  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.239  -1.315  -2.172  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.906  -1.482  -1.759  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.745  -0.715  -1.867  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.916  -0.609  -0.881  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.324   0.034  -3.057  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.433   0.954  -3.507  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.044   0.675  -2.985  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.592   1.862  -2.406  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.311   2.857  -3.240  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.340   2.268  -1.012  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.581   1.385  -0.285  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.985   1.519  -0.447  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.377   2.438  -1.266  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.030   0.743   0.195  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.508   1.230   1.508  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.006   2.607   1.570  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.262   3.048   1.292  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.610   4.394   1.430  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.718   5.327   1.847  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.010   6.671   2.005  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.422   4.918   2.143  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.098   3.598   2.002  0.00  0.00           C+0
HETATM   25  N   UNK     0      -4.171   0.421  -0.665  0.00  0.00           N+0
HETATM   26  C   UNK     0      -4.545  -0.922  -0.704  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.921  -1.787   0.023  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.642  -1.546  -1.533  0.00  0.00           C+0
HETATM   29  N   UNK     0      -6.199  -2.607  -0.875  0.00  0.00           N+0
HETATM   30  C   UNK     0      -6.749  -3.678  -0.215  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.021  -4.770   0.013  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.092  -3.807   0.303  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.190  -2.811   0.094  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.416  -4.913   0.972  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.819  -5.028   1.508  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.579  -0.550  -2.128  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.633  -1.244  -2.972  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.285   0.235  -1.052  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.438   2.841  -0.220  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.887   3.126   1.198  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.627   2.236  -0.092  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.735   2.125   0.635  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.625   2.982   0.906  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.071   0.760   1.288  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.943   0.342   2.129  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.934  -0.926   2.838  0.00  0.00           C+0
HETATM   47  S   UNK     0       4.107  -1.373   4.043  0.00  0.00           S+0
HETATM   48  C   UNK     0       5.804  -1.520   3.587  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.666  -2.499   4.953  0.00  0.00           O+0
HETATM   50  N   UNK     0       5.335   0.953   1.989  0.00  0.00           N+0
HETATM   51  C   UNK     0       6.617   0.890   1.488  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.541   1.294   2.317  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.165   0.453   0.199  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.776  -0.931   0.269  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.908  -0.993   1.260  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.061  -0.141   0.946  0.00  0.00           C+0
HETATM   57  O   UNK     0      10.204   0.520  -0.086  0.00  0.00           O+0
HETATM   58  O   UNK     0      11.097  -0.061   1.886  0.00  0.00           O+0
HETATM   59  N   UNK     0       6.391   0.692  -0.978  0.00  0.00           N+0
HETATM   60  C   UNK     0       6.092  -0.156  -2.055  0.00  0.00           C+0
HETATM   61  O   UNK     0       6.689   0.147  -3.178  0.00  0.00           O+0
HETATM   62  H   UNK     0       4.021  -3.587  -3.027  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.562  -4.245  -3.781  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.302  -4.339  -2.026  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.855  -2.375  -3.122  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.745  -2.424  -1.237  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.247  -0.774  -3.858  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.866   1.428  -2.626  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.994   1.796  -4.109  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.190   0.406  -4.072  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.269   0.129  -3.515  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.400   3.190  -1.115  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.216   0.664   0.344  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.551  -0.294   0.422  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.330   0.555   1.838  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.688   1.089   2.249  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.995   2.345   0.959  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.615   4.677   1.189  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.925   7.391   1.328  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.699   5.655   2.473  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.099   3.263   2.232  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.663   1.159  -1.215  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.021  -1.903  -2.464  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.010  -3.258  -0.921  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.043  -1.983   0.790  0.00  0.00           H+0
HETATM   86  H   UNK     0     -10.187  -3.271   0.314  0.00  0.00           H+0
HETATM   87  H   UNK     0      -9.176  -2.420  -0.945  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.685  -5.701   1.119  0.00  0.00           H+0
HETATM   89  H   UNK     0     -10.031  -4.129   2.112  0.00  0.00           H+0
HETATM   90  H   UNK     0     -10.484  -5.216   0.670  0.00  0.00           H+0
HETATM   91  H   UNK     0      -9.819  -5.974   2.126  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.017   0.154  -2.815  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.660  -0.884  -2.684  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.507  -1.026  -4.062  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.635  -2.330  -2.749  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.645   0.413  -0.182  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.663   1.188  -1.524  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.206  -0.304  -0.770  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.613   3.918  -0.599  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.164   3.959   1.075  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.328   2.253   1.593  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.696   3.470   1.858  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.270   0.091   0.447  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.947   0.497   1.597  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.844   1.164   2.941  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.969  -1.773   2.027  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.875  -1.095   3.275  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.273  -2.424   4.120  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.458  -0.685   3.909  0.00  0.00           H+0
HETATM  110  H   UNK     0       5.939  -1.701   2.477  0.00  0.00           H+0
HETATM  111  H   UNK     0       5.187   1.188   3.025  0.00  0.00           H+0
HETATM  112  H   UNK     0       8.081   1.130   0.048  0.00  0.00           H+0
HETATM  113  H   UNK     0       7.064  -1.738   0.430  0.00  0.00           H+0
HETATM  114  H   UNK     0       8.284  -1.044  -0.752  0.00  0.00           H+0
HETATM  115  H   UNK     0       8.564  -0.855   2.313  0.00  0.00           H+0
HETATM  116  H   UNK     0       9.300  -2.059   1.245  0.00  0.00           H+0
HETATM  117  H   UNK     0      11.422   0.878   2.150  0.00  0.00           H+0
HETATM  118  H   UNK     0       5.998   1.683  -1.050  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    1    3   65                                                  
CONECT    3    2    4   60                                                  
CONECT    4    3    5   66                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   67                                             
CONECT    8    7   68   69   70                                             
CONECT    9    7   10   71                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   39   72                                             
CONECT   13   12   14   73                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   25   74                                             
CONECT   17   16   18   75   76                                             
CONECT   18   17   19   24                                                  
CONECT   19   18   20   77                                                  
CONECT   20   19   21   78                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   79                                                       
CONECT   23   21   24   80                                                  
CONECT   24   23   18   81                                                  
CONECT   25   16   26   82                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   36   83                                             
CONECT   29   28   30   84                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32   85   86   87                                             
CONECT   34   32   35   88                                                  
CONECT   35   34   89   90   91                                             
CONECT   36   28   37   38   92                                             
CONECT   37   36   93   94   95                                             
CONECT   38   36   96   97   98                                             
CONECT   39   12   40   41   99                                             
CONECT   40   39  100  101  102                                             
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   50  103                                             
CONECT   45   44   46  104  105                                             
CONECT   46   45   47  106  107                                             
CONECT   47   46   48   49                                                  
CONECT   48   47  108  109  110                                             
CONECT   49   47                                                            
CONECT   50   44   51  111                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   59  112                                             
CONECT   54   53   55  113  114                                             
CONECT   55   54   56  115  116                                             
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56  117                                                       
CONECT   59   53   60  118                                                  
CONECT   60   59   61    3                                                  
CONECT   61   60                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    2                                                            
CONECT   66    4                                                            
CONECT   67    7                                                            
CONECT   68    8                                                            
CONECT   69    8                                                            
CONECT   70    8                                                            
CONECT   71    9                                                            
CONECT   72   12                                                            
CONECT   73   13                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   17                                                            
CONECT   77   19                                                            
CONECT   78   20                                                            
CONECT   79   22                                                            
CONECT   80   23                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   35                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   37                                                            
CONECT   95   37                                                            
CONECT   96   38                                                            
CONECT   97   38                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   40                                                            
CONECT  101   40                                                            
CONECT  102   40                                                            
CONECT  103   44                                                            
CONECT  104   45                                                            
CONECT  105   45                                                            
CONECT  106   46                                                            
CONECT  107   46                                                            
CONECT  108   48                                                            
CONECT  109   48                                                            
CONECT  110   48                                                            
CONECT  111   50                                                            
CONECT  112   53                                                            
CONECT  113   54                                                            
CONECT  114   54                                                            
CONECT  115   55                                                            
CONECT  116   55                                                            
CONECT  117   58                                                            
CONECT  118   59                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  238    0
END

RDKit          3D

118119  0  0  0  0  0  0  0  0999 V2000
    5.1132   -3.6888   -2.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335   -2.3926   -2.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386   -1.3147   -2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -1.4822   -1.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -0.7154   -1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157   -0.6094   -0.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    0.0344   -3.0573 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4325    0.9535   -3.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.6748   -2.9853 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.8624   -2.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    2.8573   -3.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    2.2677   -1.0118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5810    1.3845   -0.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2621    3.0483    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0976    3.5976    2.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6421   -1.5456   -1.5334 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.0212   -4.7704    0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8191   -5.0284    1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5792   -0.5495   -2.1280 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6248    2.9816    0.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    0.7602    1.2879 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9433    0.3421    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343   -0.9259    2.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072   -1.3728    4.0435 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.8041   -1.5200    3.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -2.4989    4.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    0.9528    1.9887 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    0.8897    1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412    1.2941    2.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1654    0.4528    0.1988 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7762   -0.9312    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9077   -0.9928    1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0611   -0.1410    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2036    0.5204   -0.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0968   -0.0607    1.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907    0.6916   -0.9775 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0918   -0.1556   -2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6889    0.1465   -3.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   -3.5868   -3.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622   -4.2450   -3.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3021   -4.3387   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8548   -2.3752   -3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450   -2.4242   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8660    1.4279   -2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    1.7956   -4.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901    0.4064   -4.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    0.1285   -3.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    3.1899   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5506   -0.2935    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9950    2.3448    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6155    4.6774    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1866    1.1885    3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810    1.1304    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5640   -0.8551    2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 28 36  1  0
 36 37  1  0
 36 38  1  0
 12 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 47 46  1  6
 47 48  1  0
 47 49  2  0
 44 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
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 55 56  1  0
 56 57  2  0
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 53 59  1  0
 59 60  1  0
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 24 18  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  4 66  1  0
  7 67  1  6
  8 68  1  0
  8 69  1  0
  8 70  1  0
  9 71  1  0
 12 72  1  6
 13 73  1  0
 16 74  1  1
 17 75  1  0
 17 76  1  0
 19 77  1  0
 20 78  1  0
 22 79  1  0
 23 80  1  0
 24 81  1  0
 25 82  1  0
 28 83  1  6
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 33 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 35 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  6
 37 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 38 97  1  0
 38 98  1  0
 39 99  1  6
 40100  1  0
 40101  1  0
 40102  1  0
 44103  1  6
 45104  1  0
 45105  1  0
 46106  1  0
 46107  1  0
 48108  1  0
 48109  1  0
 48110  1  0
 50111  1  0
 53112  1  6
 54113  1  0
 54114  1  0
 55115  1  0
 55116  1  0
 58117  1  0
 59118  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-[(3S,6R,9Z,12S,15S,16R)-9-Ethylidene-5,8,11,14-tetrahydroxy-15-{[(2R)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-methylbut-2-en-1-ylidene)amino]-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propylidene]amino}-3-(2-methanesulfinylethyl)-12,16-dimethyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl]propanoate	Generator
3-[(3S,6R,9Z,12S,15S,16R)-9-Ethylidene-5,8,11,14-tetrahydroxy-15-{[(2R)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-methylbut-2-en-1-ylidene)amino]-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propylidene]amino}-3-(2-methanesulphinylethyl)-12,16-dimethyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl]propanoate	Generator
3-[(3S,6R,9Z,12S,15S,16R)-9-Ethylidene-5,8,11,14-tetrahydroxy-15-{[(2R)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-methylbut-2-en-1-ylidene)amino]-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propylidene]amino}-3-(2-methanesulphinylethyl)-12,16-dimethyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl]propanoic acid	Generator

Chemical Formula

C₄₀H₅₇N₇O₁₃S

Average Mass

875.9900 Da

Monoisotopic Mass

875.37351 Da

IUPAC Name

3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-15-[(2R)-3-(4-hydroxyphenyl)-2-[(2S)-3-methyl-2-[(2E)-2-methylbut-2-enamido]butanamido]propanamido]-3-{2-[(S)-methanesulfinyl]ethyl}-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-6-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC1=CC=C(O)C=C1)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CCS(C)=O)NC(=O)[C@@H](CCC(O)=O)NC(=O)\C(NC(=O)[C@H](C)NC1=O)=C\C

InChI Identifier

InChI=1S/C40H57N7O13S/c1-9-21(5)33(51)46-31(20(3)4)38(56)45-29(19-24-11-13-25(48)14-12-24)37(55)47-32-23(7)60-40(58)28(17-18-61(8)59)44-36(54)27(15-16-30(49)50)43-35(53)26(10-2)42-34(52)22(6)41-39(32)57/h9-14,20,22-23,27-29,31-32,48H,15-19H2,1-8H3,(H,41,57)(H,42,52)(H,43,53)(H,44,54)(H,45,56)(H,46,51)(H,47,55)(H,49,50)/b21-9+,26-10-/t22-,23+,27+,28-,29+,31-,32-,61?/m0/s1

InChI Key

LNZZAPVTOPDKIB-RDIOVHBBSA-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
Lyngbya confervoides	NPAtlas	19815244

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
Tyrosine or derivatives
Phenylalanine or derivatives
Macrolide lactam
Alpha-amino acid ester
Valine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
N-acyl-amine
Fatty acyl
Fatty amide
Dicarboxylic acid or derivatives
Benzenoid
Lactone
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Sulfoxide
Lactam
Oxacycle
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Sulfinyl compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
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	0.85	ALOGPS
logP	-1.9	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.79	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	304.6 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	222.2 m³·mol⁻¹	ChemAxon
Polarizability	90.67 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

NPA017308

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27024667

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44606682

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tiglicamide C (NP0008800)

MOL for NP0008800 (Tiglicamide C)

3D MOL for NP0008800 (Tiglicamide C)

3D SDF for NP0008800 (Tiglicamide C)

3D-SDF for NP0008800 (Tiglicamide C)

PDB for NP0008800 (Tiglicamide C)

3D PDB for NP0008800 (Tiglicamide C)

SMILES for NP0008800 (Tiglicamide C)

INCHI for NP0008800 (Tiglicamide C)

Structure for NP0008800 (Tiglicamide C)

3D Structure for NP0008800 (Tiglicamide C)