NP-MRD: Showing NP-Card for (+)-jasplakinolide Z2 (NP0035801)

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Record Information

Version

2.0

Created at

2021-06-20 19:08:45 UTC

Updated at

2021-06-30 00:07:01 UTC

NP-MRD ID

NP0035801

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-jasplakinolide Z2

Provided By

JEOL Database JEOL Logo

Description

(+)-Jasplakinolide Z2 belongs to the class of organic compounds known as peptoid-peptide hybrids. Peptoid-peptide hybrids are compounds containing a peptoid-peptide backbone, which consists alternating amino acid and n-substituted amino acids linked to each other by a peptide bond (+)-jasplakinolide Z2 is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. (+)-jasplakinolide Z2 is found in Jaspis splendens. (+)-jasplakinolide Z2 was first documented in 2011 (Watts, K. R., et al.). Based on a literature review very few articles have been published on (+)-jasplakinolide Z2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121083D          

 98100  0  0  0  0            999 V2000
    3.8836    0.1350    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    0.8486    0.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    0.8518    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406    0.2951    1.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    1.6443   -0.9575 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7134    2.9166   -0.5421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5654    2.6476    0.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205    2.3877   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    2.3394   -1.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409    2.1024    0.2856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2467    2.3927   -0.4812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4934    2.3255    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8730    3.1662    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9565    4.7008    2.0395 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0673    2.7458    1.8919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5269    1.6642    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7085    0.9277    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9309   -0.1246    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0096   -0.4218   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8331    0.3254   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5734    1.3863    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734    0.7329    0.8320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387   -0.3946    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655    0.5920    2.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    1.5621    2.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -0.8209    2.6266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8251   -0.7470    4.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -1.4074    2.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623   -2.7480    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -3.5378    1.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -3.1851    1.4094 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3725   -4.1137    2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -3.9040    0.0501 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8971   -2.9537   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495   -2.1713   -1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298   -2.8829   -1.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -1.9825   -3.0557 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2694   -2.8193   -4.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -1.2719   -2.8592 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9828   -0.2236   -3.9302 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3003    0.4790   -3.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    0.7514   -3.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762    3.8587    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098    4.8667   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    5.7339    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6999    3.7387    1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404   -0.9292    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704    0.2459    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4335    1.1631    2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8400   -0.7156    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2049   -1.2401   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1300    0.0835   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817   -1.3059    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -0.5736    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166   -0.1782   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753   -1.4409    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -0.1808    4.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -1.7498    4.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -0.2581    4.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -0.7759    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -2.3190    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -3.6187    3.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081   -4.4017    2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -5.0282    2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -4.6091    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -4.5214   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -1.8525   -2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058   -1.2820   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8642   -3.5266   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270   -1.2137   -3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -2.1866   -5.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -3.3740   -4.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898   -3.5452   -4.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442   -0.7764   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686   -2.0133   -2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450   -0.6925   -4.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    1.2291   -4.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488    1.0135   -2.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1310   -0.2322   -3.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476    1.3668   -4.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463    4.9861   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    6.5121   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    6.2793    3.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    4.4929    3.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641    2.9637    2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  1  0  0  0  0
 22 10  1  0  0  0  0
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M  END

     RDKit          3D

 98100  0  0  0  0  0  0  0  0999 V2000
    3.8836    0.1350    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    0.8486    0.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2406    0.2951    1.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    1.6443   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    2.9166   -0.5421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5654    2.6476    0.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9409    2.1024    0.2856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2467    2.3927   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4934    2.3255    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9450    0.7514   -3.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3098    4.8667   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    5.7339    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    5.5999    1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121083D          

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 11 59  1  0  0  0  0
 37 83  1  6  0  0  0
 36 82  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 31 73  1  6  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 28 72  1  0  0  0  0
 26 68  1  1  0  0  0
 10 57  1  1  0  0  0
  7 56  1  0  0  0  0
  6 55  1  6  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 44 94  1  0  0  0  0
 45 95  1  0  0  0  0
 48 97  1  0  0  0  0
 49 98  1  0  0  0  0
 47 96  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 40 89  1  6  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
 42 93  1  0  0  0  0
 41 90  1  0  0  0  0
 41 91  1  0  0  0  0
 41 92  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035801

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C(Br)N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H49BrN4O7/c1-21(16-22(2)18-24(4)43)17-23(3)35(46)39-25(5)37(48)42(6)32(19-29-28-10-8-9-11-30(28)40-34(29)38)36(47)41-31(20-33(45)49-7)26-12-14-27(44)15-13-26/h8-16,22-25,31-32,40,43-44H,17-20H2,1-7H3,(H,39,46)(H,41,47)/b21-16+/t22-,23-,24-,25-,31+,32+/m0/s1

> <INCHI_KEY>
SAOHIQDCGBINCP-KVSNERESSA-N

> <FORMULA>
C37H49BrN4O7

> <MOLECULAR_WEIGHT>
741.724

> <EXACT_MASS>
740.278463

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
75.84755934945741

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3R)-3-[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[(2S)-2-[(2S,4E,6R,8S)-8-hydroxy-2,4,6-trimethylnon-4-enamido]-N-methylpropanamido]propanamido]-3-(4-hydroxyphenyl)propanoate

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.524507823666665

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.578950830365315

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.48460404412537

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9042082122330543

> <JCHEM_POLAR_SURFACE_AREA>
161.05999999999997

> <JCHEM_REFRACTIVITY>
192.2823

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3R)-3-[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[(2S)-2-[(2S,4E,6R,8S)-8-hydroxy-2,4,6-trimethylnon-4-enamido]-N-methylpropanamido]propanamido]-3-(4-hydroxyphenyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98100  0  0  0  0  0  0  0  0999 V2000
    3.8836    0.1350    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    0.8486    0.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    0.8518    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406    0.2951    1.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    1.6443   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    2.9166   -0.5421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5654    2.6476    0.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205    2.3877   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    2.3394   -1.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409    2.1024    0.2856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2467    2.3927   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4934    2.3255    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8730    3.1662    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9565    4.7008    2.0395 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0673    2.7458    1.8919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5269    1.6642    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7085    0.9277    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9309   -0.1246    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0096   -0.4218   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8331    0.3254   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5734    1.3863    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734    0.7329    0.8320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387   -0.3946    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655    0.5920    2.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    1.5621    2.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -0.8209    2.6266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8251   -0.7470    4.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -1.4074    2.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623   -2.7480    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -3.5378    1.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -3.1851    1.4094 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3725   -4.1137    2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -3.9040    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -2.9537   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495   -2.1713   -1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298   -2.8829   -1.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -1.9825   -3.0557 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2694   -2.8193   -4.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -1.2719   -2.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828   -0.2236   -3.9302 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3003    0.4790   -3.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    0.7514   -3.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762    3.8587    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098    4.8667   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    5.7339    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    5.5999    1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382    6.4685    2.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    4.6083    2.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    3.7387    1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404   -0.9292    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704    0.2459    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    0.5494    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    1.9106   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206    0.9825   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    3.4465   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122    2.5234    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737    2.8092    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890    3.4015   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439    1.7226   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5568    3.1895    2.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4335    1.1631    2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8400   -0.7156    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2049   -1.2401   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1300    0.0835   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817   -1.3059    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -0.5736    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166   -0.1782   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753   -1.4409    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -0.1808    4.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -1.7498    4.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -0.2581    4.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -0.7759    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -2.3190    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -3.6187    3.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081   -4.4017    2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -5.0282    2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -4.6091    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -4.5214   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -1.8525   -2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058   -1.2820   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -2.7840   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642   -3.5266   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270   -1.2137   -3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -2.1866   -5.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -3.3740   -4.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898   -3.5452   -4.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442   -0.7764   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686   -2.0133   -2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450   -0.6925   -4.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    1.2291   -4.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488    1.0135   -2.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1310   -0.2322   -3.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476    1.3668   -4.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463    4.9861   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    6.5121   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    6.2793    3.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    4.4929    3.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641    2.9637    2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  1  0
 22 10  1  0
 10  8  1  0
 37 36  1  0
 36 34  2  0
  8  9  2  0
 35 34  1  0
  8  7  1  0
 21 20  2  0
  7  6  1  0
 19 18  2  0
  6 43  1  0
 37 38  1  0
 18 17  1  0
 31 32  1  0
 10 11  1  0
 34 33  1  0
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 31 29  1  0
 45 46  2  0
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 46 48  1  0
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 48 49  2  0
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 12 21  1  0
 26 27  1  0
 17 16  2  0
 13 14  1  0
 29 28  1  0
 39 40  1  0
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  6  5  1  0
 26 24  1  0
  5  3  1  0
 25 24  2  0
  3  2  1  0
 12 11  1  0
  3  4  2  0
 39 37  1  0
 40 42  1  0
 21 16  1  0
 40 41  1  0
 20 19  1  0
  2  1  1  0
 20 64  1  0
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 15 60  1  0
 11 58  1  0
 11 59  1  0
 37 83  1  6
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 35 79  1  0
 35 80  1  0
 35 81  1  0
 33 77  1  0
 33 78  1  0
 31 73  1  6
 39 87  1  0
 39 88  1  0
 28 72  1  0
 26 68  1  1
 10 57  1  1
  7 56  1  0
  6 55  1  6
 38 84  1  0
 38 85  1  0
 38 86  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 44 94  1  0
 45 95  1  0
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 23 65  1  0
 23 66  1  0
 23 67  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 40 89  1  6
  5 53  1  0
  5 54  1  0
 42 93  1  0
 41 90  1  0
 41 91  1  0
 41 92  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.884   0.135   1.350  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.320   0.849   0.251  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.958   0.852   0.220  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.241   0.295   1.044  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.457   1.644  -0.958  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.713   2.917  -0.542  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.565   2.648   0.090  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.720   2.388  -0.617  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.759   2.339  -1.844  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.941   2.102   0.286  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.247   2.393  -0.481  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.493   2.325   0.359  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.873   3.166   1.386  0.00  0.00           C+0
HETATM   14 Br   UNK     0      -4.957   4.701   2.039  0.00  0.00          Br+0
HETATM   15  N   UNK     0      -7.067   2.746   1.892  0.00  0.00           N+0
HETATM   16  C   UNK     0      -7.527   1.664   1.183  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.709   0.928   1.329  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.931  -0.125   0.437  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.010  -0.422  -0.563  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.833   0.325  -0.693  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.573   1.386   0.201  0.00  0.00           C+0
HETATM   22  N   UNK     0      -2.773   0.733   0.832  0.00  0.00           N+0
HETATM   23  C   UNK     0      -3.239  -0.395   0.035  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.066   0.592   2.026  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.488   1.562   2.534  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.911  -0.821   2.627  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.825  -0.747   4.149  0.00  0.00           C+0
HETATM   28  N   UNK     0      -0.686  -1.407   2.093  0.00  0.00           N+0
HETATM   29  C   UNK     0      -0.562  -2.748   1.830  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.494  -3.538   1.957  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.836  -3.185   1.409  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.373  -4.114   2.502  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.807  -3.904   0.050  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.897  -2.954  -1.136  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.350  -2.171  -1.445  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.030  -2.883  -1.866  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.303  -1.982  -3.056  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.269  -2.819  -4.336  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.659  -1.272  -2.859  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.983  -0.224  -3.930  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.300   0.479  -3.627  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.945   0.751  -3.966  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.576   3.859   0.288  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.310   4.867  -0.362  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.130   5.734   0.362  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.228   5.600   1.740  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.038   6.468   2.408  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.520   4.608   2.409  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.700   3.739   1.684  0.00  0.00           C+0
HETATM   50  H   UNK     0       3.640  -0.929   1.277  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.970   0.246   1.305  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.533   0.549   2.301  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.312   1.911  -1.591  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.821   0.983  -1.556  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.466   3.446  -1.473  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.612   2.523   1.102  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.874   2.809   1.120  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.189   3.401  -0.914  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.344   1.723  -1.343  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.557   3.189   2.655  0.00  0.00           H+0
HETATM   61  H   UNK     0      -9.434   1.163   2.101  0.00  0.00           H+0
HETATM   62  H   UNK     0      -9.840  -0.716   0.523  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.205  -1.240  -1.252  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.130   0.084  -1.485  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.682  -1.306   0.247  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.289  -0.574   0.267  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.117  -0.178  -1.030  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.775  -1.441   2.373  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.946  -0.181   4.477  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.750  -1.750   4.583  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.712  -0.258   4.565  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.090  -0.776   1.875  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.504  -2.319   1.358  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.351  -3.619   3.479  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.408  -4.402   2.293  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.774  -5.028   2.581  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.648  -4.609   0.002  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.094  -4.521  -0.056  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.403  -1.853  -2.489  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.406  -1.282  -0.812  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.240  -2.784  -1.269  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.864  -3.527  -1.585  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.527  -1.214  -3.128  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.348  -2.187  -5.225  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.327  -3.374  -4.418  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.090  -3.545  -4.362  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.644  -0.776  -1.881  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.469  -2.013  -2.824  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.045  -0.693  -4.918  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.520   1.229  -4.394  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.249   1.014  -2.672  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.131  -0.232  -3.588  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.148   1.367  -4.693  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.246   4.986  -1.442  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.690   6.512  -0.149  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.975   6.279   3.359  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.592   4.493   3.486  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.164   2.964   2.229  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   53   54                                             
CONECT    6    7   43    5   55                                             
CONECT    7    8    6   56                                                  
CONECT    8   10    9    7                                                  
CONECT    9    8                                                            
CONECT   10   22    8   11   57                                             
CONECT   11   10   12   58   59                                             
CONECT   12   13   21   11                                                  
CONECT   13   15   12   14                                                  
CONECT   14   13                                                            
CONECT   15   16   13   60                                                  
CONECT   16   15   17   21                                                  
CONECT   17   18   16   61                                                  
CONECT   18   19   17   62                                                  
CONECT   19   18   20   63                                                  
CONECT   20   21   19   64                                                  
CONECT   21   20   12   16                                                  
CONECT   22   24   10   23                                                  
CONECT   23   22   65   66   67                                             
CONECT   24   22   26   25                                                  
CONECT   25   24                                                            
CONECT   26   27   28   24   68                                             
CONECT   27   26   69   70   71                                             
CONECT   28   29   26   72                                                  
CONECT   29   31   30   28                                                  
CONECT   30   29                                                            
CONECT   31   32   33   29   73                                             
CONECT   32   31   74   75   76                                             
CONECT   33   34   31   77   78                                             
CONECT   34   36   35   33                                                  
CONECT   35   34   79   80   81                                             
CONECT   36   37   34   82                                                  
CONECT   37   36   38   39   83                                             
CONECT   38   37   84   85   86                                             
CONECT   39   40   37   87   88                                             
CONECT   40   39   42   41   89                                             
CONECT   41   40   90   91   92                                             
CONECT   42   40   93                                                       
CONECT   43    6   44   49                                                  
CONECT   44   43   45   94                                                  
CONECT   45   44   46   95                                                  
CONECT   46   45   48   47                                                  
CONECT   47   46   96                                                       
CONECT   48   46   49   97                                                  
CONECT   49   48   43   98                                                  
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   15                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   44                                                            
CONECT   95   45                                                            
CONECT   96   47                                                            
CONECT   97   48                                                            
CONECT   98   49                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  200    0
END

RDKit          3D

98100  0  0  0  0  0  0  0  0999 V2000
    3.8836    0.1350    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    0.8486    0.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    0.8518    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406    0.2951    1.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    1.6443   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    2.9166   -0.5421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5654    2.6476    0.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205    2.3877   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    2.3394   -1.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409    2.1024    0.2856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2467    2.3927   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4934    2.3255    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8730    3.1662    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9565    4.7008    2.0395 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0673    2.7458    1.8919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5269    1.6642    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7085    0.9277    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9309   -0.1246    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0096   -0.4218   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8331    0.3254   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5734    1.3863    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734    0.7329    0.8320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387   -0.3946    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655    0.5920    2.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    1.5621    2.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -0.8209    2.6266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8251   -0.7470    4.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -1.4074    2.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623   -2.7480    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -3.5378    1.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -3.1851    1.4094 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3725   -4.1137    2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -3.9040    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -2.9537   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495   -2.1713   -1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298   -2.8829   -1.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -1.9825   -3.0557 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2694   -2.8193   -4.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -1.2719   -2.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828   -0.2236   -3.9302 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3003    0.4790   -3.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    0.7514   -3.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762    3.8587    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098    4.8667   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    5.7339    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    5.5999    1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382    6.4685    2.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    4.6083    2.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    3.7387    1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404   -0.9292    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704    0.2459    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    0.5494    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    1.9106   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206    0.9825   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    3.4465   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122    2.5234    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737    2.8092    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890    3.4015   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439    1.7226   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5568    3.1895    2.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4335    1.1631    2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8400   -0.7156    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2049   -1.2401   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1300    0.0835   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817   -1.3059    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -0.5736    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166   -0.1782   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753   -1.4409    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -0.1808    4.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -1.7498    4.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -0.2581    4.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -0.7759    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -2.3190    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -3.6187    3.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081   -4.4017    2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -5.0282    2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -4.6091    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -4.5214   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -1.8525   -2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058   -1.2820   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -2.7840   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642   -3.5266   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270   -1.2137   -3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -2.1866   -5.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -3.3740   -4.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898   -3.5452   -4.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442   -0.7764   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686   -2.0133   -2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450   -0.6925   -4.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    1.2291   -4.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488    1.0135   -2.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1310   -0.2322   -3.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476    1.3668   -4.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463    4.9861   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    6.5121   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    6.2793    3.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    4.4929    3.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641    2.9637    2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  1  0
 22 10  1  0
 10  8  1  0
 37 36  1  0
 36 34  2  0
  8  9  2  0
 35 34  1  0
  8  7  1  0
 21 20  2  0
  7  6  1  0
 19 18  2  0
  6 43  1  0
 37 38  1  0
 18 17  1  0
 31 32  1  0
 10 11  1  0
 34 33  1  0
 43 44  2  0
 33 31  1  0
 44 45  1  0
 31 29  1  0
 45 46  2  0
 16 15  1  0
 46 48  1  0
 30 29  2  0
 48 49  2  0
 49 43  1  0
 15 13  1  0
 46 47  1  0
 13 12  2  0
 22 23  1  0
 12 21  1  0
 26 27  1  0
 17 16  2  0
 13 14  1  0
 29 28  1  0
 39 40  1  0
 28 26  1  0
  6  5  1  0
 26 24  1  0
  5  3  1  0
 25 24  2  0
  3  2  1  0
 12 11  1  0
  3  4  2  0
 39 37  1  0
 40 42  1  0
 21 16  1  0
 40 41  1  0
 20 19  1  0
  2  1  1  0
 20 64  1  0
 19 63  1  0
 18 62  1  0
 17 61  1  0
 15 60  1  0
 11 58  1  0
 11 59  1  0
 37 83  1  6
 36 82  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 33 77  1  0
 33 78  1  0
 31 73  1  6
 39 87  1  0
 39 88  1  0
 28 72  1  0
 26 68  1  1
 10 57  1  1
  7 56  1  0
  6 55  1  6
 38 84  1  0
 38 85  1  0
 38 86  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 44 94  1  0
 45 95  1  0
 48 97  1  0
 49 98  1  0
 47 96  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 40 89  1  6
  5 53  1  0
  5 54  1  0
 42 93  1  0
 41 90  1  0
 41 91  1  0
 41 92  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₉BrN₄O₇

Average Mass

741.7240 Da

Monoisotopic Mass

740.27846 Da

IUPAC Name

methyl (3R)-3-[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[(2S)-2-[(2S,4E,6R,8S)-8-hydroxy-2,4,6-trimethylnon-4-enamido]-N-methylpropanamido]propanamido]-3-(4-hydroxyphenyl)propanoate

Traditional Name

methyl (3R)-3-[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[(2S)-2-[(2S,4E,6R,8S)-8-hydroxy-2,4,6-trimethylnon-4-enamido]-N-methylpropanamido]propanamido]-3-(4-hydroxyphenyl)propanoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C(Br)N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C37H49BrN4O7/c1-21(16-22(2)18-24(4)43)17-23(3)35(46)39-25(5)37(48)42(6)32(19-29-28-10-8-9-11-30(28)40-34(29)38)36(47)41-31(20-33(45)49-7)26-12-14-27(44)15-13-26/h8-16,22-25,31-32,40,43-44H,17-20H2,1-7H3,(H,39,46)(H,41,47)/b21-16+/t22-,23-,24-,25-,31+,32+/m0/s1

InChI Key

SAOHIQDCGBINCP-KVSNERESSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Jaspis splendens	JEOL database	Watts, K. R., et al, J. Nat. Prod. 74, 341 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptoid-peptide hybrids. Peptoid-peptide hybrids are compounds containing a peptoid-peptide backbone, which consists alternating amino acid and n-substituted amino acids linked to each other by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Peptoid-peptide hybrids

Direct Parent

Peptoid-peptide hybrids

Alternative Parents

Substituents

Peptoid/peptide hybrid
Alpha-dipeptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Triptan
Alanine or derivatives
Beta amino acid or derivatives
Alpha-amino acid or derivatives
3-alkylindole
Indole or derivatives
Indole
Fatty acid ester
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Aryl halide
Substituted pyrrole
Fatty amide
N-acyl-amine
Aryl bromide
Fatty acyl
Methyl ester
Tertiary carboxylic acid amide
Pyrrole
Heteroaromatic compound
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organobromine compound (CHEBI:68275 )
phenols (CHEBI:68275 )
indoles (CHEBI:68275 )
methyl ester (CHEBI:68275 )
depsipeptide (CHEBI:68275 )

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	4.74	ALOGPS
logP	4.52	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	9.48	ChemAxon
pKa (Strongest Basic)	-0.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.06 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	192.28 m³·mol⁻¹	ChemAxon
Polarizability	75.85 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

26344234

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

68275

Good Scents ID

Not Available

References

General References

Watts, K. R., et al. (2011). Watts, K. R., et al, J. Nat. Prod. 74, 341 (2011). J. Nat. Prod..

Showing NP-Card for (+)-jasplakinolide Z2 (NP0035801)

MOL for NP0035801 ((+)-jasplakinolide Z2)

3D MOL for NP0035801 ((+)-jasplakinolide Z2)

3D SDF for NP0035801 ((+)-jasplakinolide Z2)

3D-SDF for NP0035801 ((+)-jasplakinolide Z2)

PDB for NP0035801 ((+)-jasplakinolide Z2)

3D PDB for NP0035801 ((+)-jasplakinolide Z2)

SMILES for NP0035801 ((+)-jasplakinolide Z2)

INCHI for NP0035801 ((+)-jasplakinolide Z2)

Structure for NP0035801 ((+)-jasplakinolide Z2)

3D Structure for NP0035801 ((+)-jasplakinolide Z2)