NP-MRD: Showing NP-Card for Lavendomycin (NP0021275)

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Record Information

Version

2.0

Created at

2021-01-06 06:32:29 UTC

Updated at

2021-07-15 17:35:55 UTC

NP-MRD ID

NP0021275

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lavendomycin

Provided By

NPAtlas

Description

Lavendomycin is found in Streptomyces lavendulae and Streptomyces lavendulae subsp. brasilicus. Lavendomycin was first documented in 1985 (PMID: 3839501). Based on a literature review very few articles have been published on (2R)-2-{[(2Z)-2-({[(2R)-1-[(2S)-1-[(2R,3S)-3-amino-2-{[(2S,3S)-2-amino-5-carbamimidamido-1-hydroxy-3-methylpentylidene]amino}butanoyl]piperidine-2-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxybut-2-en-1-ylidene]amino}-3-hydroxypropanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107583D          

 97 98  0  0  0  0            999 V2000
   -2.2527    1.7956   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753    2.1873   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    1.4264   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195    0.2463   -0.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288    0.1612    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107    1.0685    1.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8553   -1.0270    1.9054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9761   -1.7411    2.5529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0947   -3.0366    1.8048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8216   -3.2130    1.0427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1367   -1.9694    1.1214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736   -1.7547    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.5916    0.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871   -2.7035   -0.3891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0861   -4.1401    0.1360 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1108   -4.8107   -0.5850 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3890   -1.2185   -0.9655 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2522   -0.3975   -0.1294 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247   -0.6196    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753   -1.6278   -0.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140    0.0968    0.7966 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9508   -0.5165    0.6837 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.7632    1.5620    0.5435 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5255    2.3347    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9557    2.0536    1.3344 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2414    3.5086    1.1843 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4495    3.7693    1.9922 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5450    4.1137    1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5587    4.2330    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0333   -0.3036   -2.1491 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3326    0.0974   -2.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    0.9032   -1.5812 N   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.4464    1.3491   -0.5084 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -10.4127    1.8477    0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2106    0.3248   -1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6312   -0.6866   -1.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5582    0.4896   -1.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0842    0.7382   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275    2.0201   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    3.0897   -2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -0.5083   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620   -0.6915    2.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549   -1.1609    2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8521   -1.9363    3.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2621   -3.8957    2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9266   -3.0166    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883   -3.9864    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004   -3.5532   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360   -2.7820   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -4.2047    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -4.7259   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -5.8953   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646   -4.4469   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049   -5.1151   -2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -4.4663   -2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896   -3.0852   -2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375   -2.5668   -3.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163   -2.0708   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843    0.3762    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3954    0.0097    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855   -1.5579    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3143   -0.2684   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    1.7487   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    3.3796    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    2.4430   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270    1.8393    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8650    1.4562    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4714    4.1682    1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4680    3.8251    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5037    5.1603   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6255    3.3375   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3283    3.5526    2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0105    5.3536    2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849   -0.7782   -2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    0.7907   -3.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240   -0.8093   -3.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    0.6353   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    1.2604   -2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    1.6926   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8239    0.1111    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4942    2.3385   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6216    2.2566    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2745    0.1776   -0.8127 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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END

     RDKit          3D

 97 98  0  0  0  0  0  0  0  0999 V2000
   -2.2527    1.7956   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753    2.1873   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    1.4264   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8216   -3.2130    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -1.9694    1.1214 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3749   -0.5916    0.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1108   -4.8107   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4464    1.3491   -0.5084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0685    1.4983    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2106    0.3248   -1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6312   -0.6866   -1.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5582    0.4896   -1.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107583D          

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 17 66  1  0  0  0  0
 18 67  1  0  0  0  0
 18 68  1  0  0  0  0
 22 69  1  6  0  0  0
 23 70  1  0  0  0  0
 26 71  1  1  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  6  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 36 86  1  6  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 41 92  1  0  0  0  0
 42 93  1  6  0  0  0
 43 94  1  0  0  0  0
 43 95  1  0  0  0  0
 44 96  1  0  0  0  0
 47 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021275

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)C(\N([H])C(=O)[C@]1([H])N(C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@@]([H])(N([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C1([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H50N10O8/c1-4-17(23(41)36-18(14-40)28(46)47)35-24(42)19-9-7-13-38(19)26(44)20-8-5-6-12-39(20)27(45)22(16(3)30)37-25(43)21(31)15(2)10-11-34-29(32)33/h4,15-16,18-22,40H,5-14,30-31H2,1-3H3,(H,35,42)(H,36,41)(H,37,43)(H,46,47)(H4,32,33,34)/b17-4-/t15-,16-,18+,19+,20-,21-,22+/m0/s1

> <INCHI_KEY>
ZLIFOKMGWXMKQW-RZQNIXAHSA-N

> <FORMULA>
C29H50N10O8

> <MOLECULAR_WEIGHT>
666.781

> <EXACT_MASS>
666.38130861

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
70.56062099055004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2Z)-2-{[(2R)-1-[(2S)-1-[(2R,3S)-3-amino-2-[(2S,3S)-2-amino-5-[(diaminomethylidene)amino]-3-methylpentanamido]butanoyl]piperidine-2-carbonyl]pyrrolidin-2-yl]formamido}but-2-enamido]-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-5.992654253762769

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.202131134848754

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1262480575279383

> <JCHEM_PKA_STRONGEST_BASIC>
11.240753752031589

> <JCHEM_POLAR_SURFACE_AREA>
301.89000000000004

> <JCHEM_REFRACTIVITY>
169.82430000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2Z)-2-{[(2R)-1-[(2S)-1-[(2R,3S)-3-amino-2-[(2S,3S)-2-amino-5-[(diaminomethylidene)amino]-3-methylpentanamido]butanoyl]piperidine-2-carbonyl]pyrrolidin-2-yl]formamido}but-2-enamido]-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97 98  0  0  0  0  0  0  0  0999 V2000
   -2.2527    1.7956   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753    2.1873   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    1.4264   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195    0.2463   -0.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288    0.1612    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107    1.0685    1.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8553   -1.0270    1.9054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9761   -1.7411    2.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947   -3.0366    1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8216   -3.2130    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -1.9694    1.1214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736   -1.7547    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.5916    0.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871   -2.7035   -0.3891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0861   -4.1401    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108   -4.8107   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646   -4.4697   -2.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155   -3.0012   -2.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -2.3608   -0.8750 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033   -1.5622   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -1.0708    0.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -1.2185   -0.9655 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2522   -0.3975   -0.1294 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247   -0.6196    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753   -1.6278   -0.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140    0.0968    0.7966 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9508   -0.5165    0.6837 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    1.5620    0.5435 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5255    2.3347    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9557    2.0536    1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414    3.5086    1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4495    3.7693    1.9922 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5450    4.1137    1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5587    4.2330    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7312    4.3726    2.1369 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -0.3036   -2.1491 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3326    0.0974   -2.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    0.9032   -1.5812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0121    1.7549   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291    2.8177   -1.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0411    0.9868   -0.4228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4464    1.3491   -0.5084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0685    1.4983    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4127    1.8477    0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2106    0.3248   -1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6312   -0.6866   -1.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5582    0.4896   -1.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    2.4066   -2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    0.7382   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275    2.0201   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    3.0897   -2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -0.5083   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620   -0.6915    2.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549   -1.1609    2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8521   -1.9363    3.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2621   -3.8957    2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9266   -3.0166    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883   -3.9864    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004   -3.5532   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360   -2.7820   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -4.2047    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -4.7259   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -5.8953   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646   -4.4469   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049   -5.1151   -2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -4.4663   -2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896   -3.0852   -2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375   -2.5668   -3.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163   -2.0708   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843    0.3762    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3954    0.0097    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855   -1.5579    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3143   -0.2684   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    1.7487   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    3.3796    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    2.4430   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270    1.8393    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7616    1.8729    2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.4562    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4714    4.1682    1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4680    3.8251    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5037    5.1603   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6255    3.3375   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3283    3.5526    2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0105    5.3536    2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849   -0.7782   -2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    0.7907   -3.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240   -0.8093   -3.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    0.6353   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    1.2604   -2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    1.6926   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8239    0.1111    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4942    2.3385   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6216    2.2566    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0430    0.4723    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4542    2.8324    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2745    0.1776   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
  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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 22 36  1  0
 36 37  1  0
 36 38  1  0
  3 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  2  0
 45 47  1  0
 11  7  1  0
 19 14  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  4 52  1  0
  7 53  1  1
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 14 60  1  6
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 22 69  1  6
 23 70  1  0
 26 71  1  1
 27 72  1  0
 27 73  1  0
 28 74  1  6
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  6
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 41 92  1  0
 42 93  1  6
 43 94  1  0
 43 95  1  0
 44 96  1  0
 47 97  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.253   1.796  -1.366  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.675   2.187  -1.474  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.599   1.426  -0.916  0.00  0.00           C+0
HETATM    4  N   UNK     0      -4.120   0.246  -0.232  0.00  0.00           N+0
HETATM    5  C   UNK     0      -4.329   0.161   1.146  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.911   1.069   1.768  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.855  -1.027   1.905  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.976  -1.741   2.553  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.095  -3.037   1.805  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.822  -3.213   1.043  0.00  0.00           C+0
HETATM   11  N   UNK     0      -3.137  -1.969   1.121  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.874  -1.755   0.444  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.375  -0.592   0.641  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.187  -2.704  -0.389  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.086  -4.140   0.136  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.111  -4.811  -0.585  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.065  -4.470  -2.065  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.416  -3.001  -2.196  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.115  -2.361  -0.875  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.103  -1.562  -0.306  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.950  -1.071   0.839  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.389  -1.218  -0.966  0.00  0.00           C+0
HETATM   23  N   UNK     0       3.252  -0.398  -0.129  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.625  -0.620   0.017  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.075  -1.628  -0.655  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.614   0.097   0.797  0.00  0.00           C+0
HETATM   27  N   UNK     0       6.951  -0.517   0.684  0.00  0.00           N+0
HETATM   28  C   UNK     0       5.763   1.562   0.544  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.526   2.335   0.838  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.956   2.054   1.334  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.241   3.509   1.184  0.00  0.00           C+0
HETATM   32  N   UNK     0       8.450   3.769   1.992  0.00  0.00           N+0
HETATM   33  C   UNK     0       9.545   4.114   1.408  0.00  0.00           C+0
HETATM   34  N   UNK     0       9.559   4.233   0.001  0.00  0.00           N+0
HETATM   35  N   UNK     0      10.731   4.373   2.137  0.00  0.00           N+0
HETATM   36  C   UNK     0       2.033  -0.304  -2.149  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.333   0.097  -2.862  0.00  0.00           C+0
HETATM   38  N   UNK     0       1.473   0.903  -1.581  0.00  0.00           N+0
HETATM   39  C   UNK     0      -6.012   1.755  -0.984  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.329   2.818  -1.600  0.00  0.00           O+0
HETATM   41  N   UNK     0      -7.041   0.987  -0.423  0.00  0.00           N+0
HETATM   42  C   UNK     0      -8.446   1.349  -0.508  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.069   1.498   0.842  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.413   1.848   0.644  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.211   0.325  -1.250  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.631  -0.687  -1.694  0.00  0.00           O+0
HETATM   47  O   UNK     0     -10.558   0.490  -1.448  0.00  0.00           O+0
HETATM   48  H   UNK     0      -1.668   2.407  -2.089  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.084   0.738  -1.665  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.827   2.020  -0.358  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.937   3.090  -2.005  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.638  -0.508  -0.798  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.162  -0.692   2.737  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.955  -1.161   2.428  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.852  -1.936   3.652  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.262  -3.896   2.522  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.927  -3.017   1.051  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.188  -3.986   1.587  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.000  -3.553  -0.005  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.836  -2.782  -1.348  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.863  -4.205   1.193  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.950  -4.726  -0.231  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.025  -5.895  -0.407  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.065  -4.447  -0.201  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.505  -5.115  -2.734  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.155  -4.466  -2.258  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.490  -3.085  -2.360  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.138  -2.567  -3.007  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.916  -2.071  -1.388  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.784   0.376   0.367  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.395   0.010   1.909  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.785  -1.558   0.752  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.314  -0.268  -0.279  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.063   1.749  -0.542  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.703   3.380   1.185  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.860   2.443  -0.039  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.027   1.839   1.718  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.762   1.873   2.433  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.865   1.456   1.118  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.471   4.168   1.679  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.468   3.825   0.168  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.504   5.160  -0.484  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.626   3.337  -0.545  0.00  0.00           H+0
HETATM   84  H   UNK     0      11.328   3.553   2.403  0.00  0.00           H+0
HETATM   85  H   UNK     0      11.011   5.354   2.404  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.385  -0.778  -2.881  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.056   0.791  -3.653  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.824  -0.809  -3.269  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.966   0.635  -2.135  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.715   1.260  -2.234  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.148   1.693  -1.509  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.824   0.111   0.081  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.494   2.338  -1.026  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.622   2.257   1.488  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.043   0.472   1.309  0.00  0.00           H+0
HETATM   96  H   UNK     0     -10.454   2.832   0.664  0.00  0.00           H+0
HETATM   97  H   UNK     0     -11.274   0.178  -0.813  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   51                                                  
CONECT    3    2    4   39                                                  
CONECT    4    3    5   52                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11   53                                             
CONECT    8    7    9   54   55                                             
CONECT    9    8   10   56   57                                             
CONECT   10    9   11   58   59                                             
CONECT   11   10   12    7                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19   60                                             
CONECT   15   14   16   61   62                                             
CONECT   16   15   17   63   64                                             
CONECT   17   16   18   65   66                                             
CONECT   18   17   19   67   68                                             
CONECT   19   18   20   14                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   36   69                                             
CONECT   23   22   24   70                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   71                                             
CONECT   27   26   72   73                                                  
CONECT   28   26   29   30   74                                             
CONECT   29   28   75   76   77                                             
CONECT   30   28   31   78   79                                             
CONECT   31   30   32   80   81                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   82   83                                                  
CONECT   35   33   84   85                                                  
CONECT   36   22   37   38   86                                             
CONECT   37   36   87   88   89                                             
CONECT   38   36   90   91                                                  
CONECT   39    3   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   92                                                  
CONECT   42   41   43   45   93                                             
CONECT   43   42   44   94   95                                             
CONECT   44   43   96                                                       
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   97                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    4                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
CONECT   96   44                                                            
CONECT   97   47                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  196    0
END

RDKit          3D

97 98  0  0  0  0  0  0  0  0999 V2000
   -2.2527    1.7956   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753    2.1873   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    1.4264   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195    0.2463   -0.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288    0.1612    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107    1.0685    1.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8553   -1.0270    1.9054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9761   -1.7411    2.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947   -3.0366    1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8216   -3.2130    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -1.9694    1.1214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736   -1.7547    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.5916    0.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871   -2.7035   -0.3891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0861   -4.1401    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108   -4.8107   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646   -4.4697   -2.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155   -3.0012   -2.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -2.3608   -0.8750 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033   -1.5622   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -1.0708    0.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -1.2185   -0.9655 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2522   -0.3975   -0.1294 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247   -0.6196    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753   -1.6278   -0.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140    0.0968    0.7966 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9508   -0.5165    0.6837 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    1.5620    0.5435 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5255    2.3347    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9557    2.0536    1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414    3.5086    1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4495    3.7693    1.9922 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5450    4.1137    1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5587    4.2330    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7312    4.3726    2.1369 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -0.3036   -2.1491 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3326    0.0974   -2.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    0.9032   -1.5812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0121    1.7549   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291    2.8177   -1.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0411    0.9868   -0.4228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4464    1.3491   -0.5084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0685    1.4983    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4127    1.8477    0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2106    0.3248   -1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6312   -0.6866   -1.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5582    0.4896   -1.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    2.4066   -2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    0.7382   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275    2.0201   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    3.0897   -2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -0.5083   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620   -0.6915    2.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549   -1.1609    2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8521   -1.9363    3.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2621   -3.8957    2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9266   -3.0166    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883   -3.9864    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004   -3.5532   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360   -2.7820   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -4.2047    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -4.7259   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -5.8953   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646   -4.4469   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049   -5.1151   -2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -4.4663   -2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896   -3.0852   -2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375   -2.5668   -3.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163   -2.0708   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843    0.3762    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3954    0.0097    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855   -1.5579    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3143   -0.2684   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    1.7487   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    3.3796    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    2.4430   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270    1.8393    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7616    1.8729    2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.4562    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4714    4.1682    1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4680    3.8251    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5037    5.1603   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6255    3.3375   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3283    3.5526    2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0105    5.3536    2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849   -0.7782   -2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    0.7907   -3.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240   -0.8093   -3.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    0.6353   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    1.2604   -2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    1.6926   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8239    0.1111    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4942    2.3385   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6216    2.2566    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0430    0.4723    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4542    2.8324    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2745    0.1776   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
  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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
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 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 22 36  1  0
 36 37  1  0
 36 38  1  0
  3 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  2  0
 45 47  1  0
 11  7  1  0
 19 14  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  4 52  1  0
  7 53  1  1
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 14 60  1  6
 15 61  1  0
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 29 76  1  0
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 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
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 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
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 42 93  1  6
 43 94  1  0
 43 95  1  0
 44 96  1  0
 47 97  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-{[(2Z)-2-({[(2R)-1-[(2S)-1-[(2R,3S)-3-amino-2-{[(2S,3S)-2-amino-5-carbamimidamido-1-hydroxy-3-methylpentylidene]amino}butanoyl]piperidine-2-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxybut-2-en-1-ylidene]amino}-3-hydroxypropanoate	Generator

Chemical Formula

C₂₉H₅₀N₁₀O₈

Average Mass

666.7810 Da

Monoisotopic Mass

666.38131 Da

IUPAC Name

(2R)-2-[(2Z)-2-{[(2R)-1-[(2S)-1-[(2R,3S)-3-amino-2-[(2S,3S)-2-amino-5-[(diaminomethylidene)amino]-3-methylpentanamido]butanoyl]piperidine-2-carbonyl]pyrrolidin-2-yl]formamido}but-2-enamido]-3-hydroxypropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C(/NC(=O)[C@H]1CCCN1C(=O)[C@@H]1CCCCN1C(=O)[C@H](NC(=O)[C@@H](N)[C@@H](C)CCN=C(N)N)[C@H](C)N)C(=O)N[C@H](CO)C(O)=O

InChI Identifier

InChI=1S/C29H50N10O8/c1-4-17(23(41)36-18(14-40)28(46)47)35-24(42)19-9-7-13-38(19)26(44)20-8-5-6-12-39(20)27(45)22(16(3)30)37-25(43)21(31)15(2)10-11-34-29(32)33/h4,15-16,18-22,40H,5-14,30-31H2,1-3H3,(H,35,42)(H,36,41)(H,37,43)(H,46,47)(H4,32,33,34)/b17-4-/t15-,16-,18+,19+,20-,21-,22+/m0/s1

InChI Key

ZLIFOKMGWXMKQW-RZQNIXAHSA-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
Streptomyces lavendulae	LOTUS Database	35616633
Streptomyces lavendulae subsp. brasilicus	NPAtlas	3839501

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-2.1	ALOGPS
logP	-6	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	11.24	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	301.89 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	169.82 m³·mol⁻¹	ChemAxon
Polarizability	70.56 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

NPA020884

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443026

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589023

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Komori T, Ezaki M, Kino E, Kohsaka M, Aoki H, Imanaka H: Lavendomycin, a new antibiotic. I. Taxonomy, isolation and characterization. J Antibiot (Tokyo). 1985 Jun;38(6):691-8. doi: 10.7164/antibiotics.38.691. [PubMed:3839501 ]

Showing NP-Card for Lavendomycin (NP0021275)

MOL for NP0021275 (Lavendomycin)

3D MOL for NP0021275 (Lavendomycin)

3D SDF for NP0021275 (Lavendomycin)

3D-SDF for NP0021275 (Lavendomycin)

PDB for NP0021275 (Lavendomycin)

3D PDB for NP0021275 (Lavendomycin)

SMILES for NP0021275 (Lavendomycin)

INCHI for NP0021275 (Lavendomycin)

Structure for NP0021275 (Lavendomycin)

3D Structure for NP0021275 (Lavendomycin)