NP-MRD: Showing NP-Card for prenocardiamide B (NP0043344)

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Record Information

Version

1.0

Created at

2021-06-21 00:46:40 UTC

Updated at

2021-06-30 00:18:58 UTC

NP-MRD ID

NP0043344

Secondary Accession Numbers

None

Natural Product Identification

Common Name

prenocardiamide B

Provided By

JEOL Database JEOL Logo

Description

Prenocardiamide B belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. prenocardiamide B is found in Nocardiopsis sp. CNX037. It was first documented in 2021 (PMID: 34130356). Based on a literature review a significant number of articles have been published on Prenocardiamide B (PMID: 34130335) (PMID: 34130218) (PMID: 34130164) (PMID: 34130154) (PMID: 34130152) (PMID: 34130125).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102463D          

107107  0  0  0  0            999 V2000
    0.8658    2.1953   -5.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    1.7597   -4.8715 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3644    2.1714   -5.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    2.3642   -3.4545 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0079    1.8578   -2.5185 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    0.4679   -2.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246   -0.5948   -2.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   -0.4858   -3.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -1.9668   -2.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0640   -1.8459   -0.5789 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -2.9577    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -4.1063   -0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698   -2.6707    1.7116 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8541   -3.7230    2.5103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -3.5411    3.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   -2.4421    3.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -4.8609    3.7333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3358   -5.7313    2.6113 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0610   -4.6286    4.7620 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.9943   -2.5491    1.9209 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3084   -2.0546    3.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -3.8447    1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809   -2.6337   -2.7374 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3909   -1.8533   -2.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980   -2.9101   -4.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    2.6608   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    2.2921   -0.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    3.8119   -1.1751 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647    4.6853    0.0103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8859    4.1608    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122    4.8554    1.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7572    2.0616    1.9894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1545    2.0201    1.3354 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2442    2.7151   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    0.6448    2.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    0.1381    1.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -0.0324    3.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    6.1695   -0.3870 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0654    6.5805   -1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    7.0942    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069    3.2865   -5.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8647   -3.4698   -4.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -1.9855   -4.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036   -3.5092   -4.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0883    2.3447    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

107107  0  0  0  0  0  0  0  0999 V2000
    0.8658    2.1953   -5.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    1.7597   -4.8715 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102463D          

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   -2.6407   -0.9299   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532    0.2040   -4.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    3.2318   -3.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    3.7426   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798   -0.9435    3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    6.3314   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    7.6492   -1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    6.3837   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    6.0406   -2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    6.9801    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910    8.1430    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 21  1  0  0  0  0
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 11 10  1  0  0  0  0
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  9  7  1  0  0  0  0
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 10  9  1  0  0  0  0
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  7  6  1  0  0  0  0
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  6  5  1  0  0  0  0
 39 40  2  0  0  0  0
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  6 60  1  0  0  0  0
  5 59  1  6  0  0  0
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 41 97  1  0  0  0  0
 46100  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043344

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H58N6O8/c1-17(2)15-24(37-32(45)28(20(7)8)41-34(47)29(21(9)10)40-31(44)26(36)18(3)4)30(43)39-27(19(5)6)33(46)38-25(35(48)49)16-22-11-13-23(42)14-12-22/h11-14,17-21,24-29,42H,15-16,36H2,1-10H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,41,47)(H,48,49)/t24-,25+,26-,27+,28-,29+/m1/s1

> <INCHI_KEY>
BMEQUJFAYBYIFH-IFZRAKSQSA-N

> <FORMULA>
C35H58N6O8

> <MOLECULAR_WEIGHT>
690.883

> <EXACT_MASS>
690.431612852

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
74.92668833701879

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-amino-3-methylbutanamido]-3-methylbutanamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
0.6306800432305542

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.524480051257235

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4492386840991953

> <JCHEM_PKA_STRONGEST_BASIC>
8.191768507083149

> <JCHEM_POLAR_SURFACE_AREA>
229.04999999999998

> <JCHEM_REFRACTIVITY>
183.24020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-amino-3-methylbutanamido]-3-methylbutanamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107107  0  0  0  0  0  0  0  0999 V2000
    0.8658    2.1953   -5.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    1.7597   -4.8715 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3644    2.1714   -5.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    2.3642   -3.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    1.8578   -2.5185 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    0.4679   -2.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246   -0.5948   -2.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   -0.4858   -3.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -1.9668   -2.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0640   -1.8459   -0.5789 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -2.9577    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -4.1063   -0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698   -2.6707    1.7116 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8541   -3.7230    2.5103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -3.5411    3.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   -2.4421    3.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -4.8609    3.7333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3358   -5.7313    2.6113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610   -4.6286    4.7620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3194   -5.8978    5.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3837   -4.1484    4.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943   -2.5491    1.9209 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3084   -2.0546    3.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -3.8447    1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809   -2.6337   -2.7374 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3909   -1.8533   -2.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980   -2.9101   -4.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    2.6608   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    2.2921   -0.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    3.8119   -1.1751 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647    4.6853    0.0103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8859    4.1608    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122    4.8554    1.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564    2.8354    1.2550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572    2.0616    1.9894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1545    2.0201    1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384    1.6893   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616    0.3689   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065    0.0920   -1.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360    1.1338   -2.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462    0.9026   -4.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    2.4363   -2.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    2.7151   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    0.6448    2.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    0.1381    1.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -0.0324    3.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    6.1695   -0.3870 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0654    6.5805   -1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    7.0942    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069    3.2865   -5.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586    1.8376   -5.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    1.7902   -6.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    0.6663   -4.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    1.7299   -6.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598    1.8290   -5.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    3.2596   -5.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882    2.1546   -2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    3.4580   -3.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    1.9742   -2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    0.3087   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193   -2.6010   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -0.9562   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -1.7187    1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805   -4.6697    2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -5.3608    4.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131   -5.2943    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886   -5.7908    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257   -3.8502    5.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -6.2320    6.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837   -6.7177    4.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -5.7104    6.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957   -3.8919    4.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508   -4.9223    3.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -3.2563    3.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721   -1.7927    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -2.7783    4.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -1.8877    3.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -1.1057    3.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393   -3.6827    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -4.1939    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728   -4.6458    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -3.6116   -2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2260   -2.4353   -2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638   -0.9040   -3.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178   -1.6449   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647   -3.4698   -4.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -1.9855   -4.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036   -3.5092   -4.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689    3.9689   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    4.5612    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    2.3447    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    2.5077    2.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947    1.2916    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6498    2.9892    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -0.4514    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6407   -0.9299   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532    0.2040   -4.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    3.2318   -3.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    3.7426   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798   -0.9435    3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    6.3314   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    7.6492   -1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    6.3837   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    6.0406   -2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    6.9801    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910    8.1430    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    6.8920    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 28 29  2  0
 14 13  1  0
  5  4  1  0
 19 20  1  0
  4  2  1  0
 25 26  1  0
  2  1  1  0
 19 21  1  0
  2  3  1  0
 11 10  1  0
 13 22  1  0
 31 32  1  0
 14 15  1  0
 32 34  1  0
 22 23  1  0
 32 33  2  0
 31 47  1  0
 22 24  1  0
 47 48  1  0
 11 12  2  0
 47 49  1  0
  9  7  1  0
 34 35  1  0
 10  9  1  0
 35 44  1  0
 25 27  1  0
 15 17  1  0
 44 45  2  0
  7  8  2  0
 35 36  1  0
 13 11  1  0
 36 37  1  0
  7  6  1  0
 37 38  2  0
 15 16  2  0
 38 39  1  0
  6  5  1  0
 39 40  2  0
  9 25  1  0
 40 42  1  0
  5 28  1  0
 42 43  2  0
 43 37  1  0
 17 19  1  0
 40 41  1  0
 28 30  1  0
 44 46  1  0
 31 30  1  0
 14 64  1  0
 13 63  1  1
 10 62  1  0
  9 61  1  1
 25 82  1  1
 26 83  1  0
 26 84  1  0
 26 85  1  0
 17 65  1  1
 19 68  1  1
 20 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  6
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 24 81  1  0
 27 86  1  0
 27 87  1  0
 27 88  1  0
  6 60  1  0
  5 59  1  6
 30 89  1  0
  4 57  1  0
  4 58  1  0
  2 53  1  1
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 54  1  0
  3 55  1  0
  3 56  1  0
 31 90  1  1
 34 91  1  0
 47101  1  6
 48102  1  0
 48103  1  0
 48104  1  0
 49105  1  0
 49106  1  0
 49107  1  0
 35 92  1  1
 18 66  1  0
 18 67  1  0
 36 93  1  0
 36 94  1  0
 38 95  1  0
 39 96  1  0
 42 98  1  0
 43 99  1  0
 41 97  1  0
 46100  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.866   2.195  -5.668  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.096   1.760  -4.872  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.364   2.171  -5.625  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.114   2.364  -3.454  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.008   1.858  -2.519  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.212   0.468  -2.126  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.525  -0.595  -2.660  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.218  -0.486  -3.636  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.867  -1.967  -2.033  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.064  -1.846  -0.579  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.129  -2.958   0.234  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.982  -4.106  -0.186  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.470  -2.671   1.712  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.854  -3.723   2.510  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.343  -3.541   3.171  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.885  -2.442   3.274  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.928  -4.861   3.733  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.336  -5.731   2.611  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.061  -4.629   4.762  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.319  -5.898   5.583  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.384  -4.148   4.150  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.994  -2.549   1.921  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.308  -2.055   3.336  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.762  -3.845   1.642  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.081  -2.634  -2.737  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.391  -1.853  -2.592  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.798  -2.910  -4.217  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.066   2.661  -1.207  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.743   2.292  -0.245  0.00  0.00           O+0
HETATM   30  N   UNK     0       0.316   3.812  -1.175  0.00  0.00           N+0
HETATM   31  C   UNK     0       0.265   4.685   0.010  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.886   4.161   0.916  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.812   4.855   1.322  0.00  0.00           O+0
HETATM   34  N   UNK     0      -0.756   2.835   1.255  0.00  0.00           N+0
HETATM   35  C   UNK     0      -1.757   2.062   1.989  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.155   2.020   1.335  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.138   1.689  -0.143  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.962   0.369  -0.577  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.807   0.092  -1.933  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.836   1.134  -2.853  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.546   0.903  -4.165  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.096   2.436  -2.454  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.244   2.715  -1.096  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.200   0.645   2.144  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.341   0.138   1.431  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.781  -0.032   3.154  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.094   6.170  -0.387  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.065   6.580  -1.502  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.322   7.094   0.817  0.00  0.00           C+0
HETATM   50  H   UNK     0       0.807   3.287  -5.742  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.059   1.838  -5.209  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.900   1.790  -6.686  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.097   0.666  -4.802  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.382   1.730  -6.627  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.260   1.829  -5.096  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.428   3.260  -5.732  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.088   2.155  -2.991  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.050   3.458  -3.534  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.018   1.974  -2.964  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.866   0.309  -1.366  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.019  -2.601  -2.166  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.860  -0.956  -0.122  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.012  -1.719   1.984  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.181  -4.670   2.355  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.098  -5.361   4.250  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.113  -5.294   2.114  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.589  -5.791   1.918  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.726  -3.850   5.461  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.403  -6.232   6.082  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.684  -6.718   4.955  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.069  -5.710   6.359  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.096  -3.892   4.943  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.851  -4.922   3.532  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.249  -3.256   3.533  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.372  -1.793   1.220  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.993  -2.778   4.095  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.384  -1.888   3.458  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.800  -1.106   3.539  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.839  -3.683   1.759  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.597  -4.194   0.618  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.473  -4.646   2.329  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.250  -3.612  -2.270  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.226  -2.435  -2.997  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.364  -0.904  -3.135  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.618  -1.645  -1.542  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.865  -3.470  -4.338  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.723  -1.986  -4.798  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.604  -3.509  -4.656  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.369   3.969  -1.906  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.200   4.561   0.571  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.088   2.345   0.961  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.825   2.508   2.989  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.795   1.292   1.850  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.650   2.989   1.475  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.915  -0.451   0.135  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.641  -0.930  -2.261  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.853   0.204  -4.178  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.150   3.232  -3.191  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.414   3.743  -0.780  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.380  -0.944   3.172  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.927   6.331  -0.757  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.973   7.649  -1.725  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.104   6.384  -1.215  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.860   6.041  -2.432  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.336   6.980   1.216  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.191   8.143   0.528  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.382   6.892   1.628  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    4    1    3   53                                             
CONECT    3    2   54   55   56                                             
CONECT    4    5    2   57   58                                             
CONECT    5    4    6   28   59                                             
CONECT    6    7    5   60                                                  
CONECT    7    9    8    6                                                  
CONECT    8    7                                                            
CONECT    9    7   10   25   61                                             
CONECT   10   11    9   62                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   14   22   11   63                                             
CONECT   14   13   15   64                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15                                                            
CONECT   17   18   15   19   65                                             
CONECT   18   17   66   67                                                  
CONECT   19   20   21   17   68                                             
CONECT   20   19   69   70   71                                             
CONECT   21   19   72   73   74                                             
CONECT   22   13   23   24   75                                             
CONECT   23   22   76   77   78                                             
CONECT   24   22   79   80   81                                             
CONECT   25   26   27    9   82                                             
CONECT   26   25   83   84   85                                             
CONECT   27   25   86   87   88                                             
CONECT   28   29    5   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   89                                                  
CONECT   31   32   47   30   90                                             
CONECT   32   31   34   33                                                  
CONECT   33   32                                                            
CONECT   34   32   35   91                                                  
CONECT   35   34   44   36   92                                             
CONECT   36   35   37   93   94                                             
CONECT   37   36   38   43                                                  
CONECT   38   37   39   95                                                  
CONECT   39   38   40   96                                                  
CONECT   40   39   42   41                                                  
CONECT   41   40   97                                                       
CONECT   42   40   43   98                                                  
CONECT   43   42   37   99                                                  
CONECT   44   35   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44  100                                                       
CONECT   47   31   48   49  101                                             
CONECT   48   47  102  103  104                                             
CONECT   49   47  105  106  107                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   26                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   27                                                            
CONECT   88   27                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   36                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   46                                                            
CONECT  101   47                                                            
CONECT  102   48                                                            
CONECT  103   48                                                            
CONECT  104   48                                                            
CONECT  105   49                                                            
CONECT  106   49                                                            
CONECT  107   49                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  214    0
END

RDKit          3D

107107  0  0  0  0  0  0  0  0999 V2000
    0.8658    2.1953   -5.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    1.7597   -4.8715 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3644    2.1714   -5.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    2.3642   -3.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    1.8578   -2.5185 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    0.4679   -2.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246   -0.5948   -2.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   -0.4858   -3.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -1.9668   -2.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0640   -1.8459   -0.5789 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -2.9577    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -4.1063   -0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698   -2.6707    1.7116 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8541   -3.7230    2.5103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -3.5411    3.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   -2.4421    3.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -4.8609    3.7333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3358   -5.7313    2.6113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610   -4.6286    4.7620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3194   -5.8978    5.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3837   -4.1484    4.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943   -2.5491    1.9209 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3084   -2.0546    3.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -3.8447    1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809   -2.6337   -2.7374 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3909   -1.8533   -2.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980   -2.9101   -4.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    2.6608   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    2.2921   -0.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    3.8119   -1.1751 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647    4.6853    0.0103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8859    4.1608    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122    4.8554    1.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564    2.8354    1.2550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572    2.0616    1.9894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1545    2.0201    1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384    1.6893   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616    0.3689   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065    0.0920   -1.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360    1.1338   -2.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462    0.9026   -4.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    2.4363   -2.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    2.7151   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    0.6448    2.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    0.1381    1.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -0.0324    3.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    6.1695   -0.3870 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0654    6.5805   -1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    7.0942    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069    3.2865   -5.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586    1.8376   -5.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    1.7902   -6.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    0.6663   -4.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    1.7299   -6.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598    1.8290   -5.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    3.2596   -5.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882    2.1546   -2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    3.4580   -3.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    1.9742   -2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    0.3087   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193   -2.6010   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -0.9562   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3721   -1.7927    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -2.7783    4.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -1.8877    3.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -1.1057    3.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393   -3.6827    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -4.1939    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728   -4.6458    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -3.6116   -2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2260   -2.4353   -2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638   -0.9040   -3.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178   -1.6449   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647   -3.4698   -4.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -1.9855   -4.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036   -3.5092   -4.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689    3.9689   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    4.5612    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    2.3447    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    2.5077    2.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947    1.2916    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6498    2.9892    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -0.4514    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6407   -0.9299   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532    0.2040   -4.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    3.2318   -3.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    3.7426   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798   -0.9435    3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    6.3314   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    7.6492   -1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    6.3837   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    6.0406   -2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    6.9801    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910    8.1430    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    6.8920    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₈N₆O₈

Average Mass

690.8830 Da

Monoisotopic Mass

690.43161 Da

IUPAC Name

(2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-amino-3-methylbutanamido]-3-methylbutanamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-amino-3-methylbutanamido]-3-methylbutanamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C35H58N6O8/c1-17(2)15-24(37-32(45)28(20(7)8)41-34(47)29(21(9)10)40-31(44)26(36)18(3)4)30(43)39-27(19(5)6)33(46)38-25(35(48)49)16-22-11-13-23(42)14-12-22/h11-14,17-21,24-29,42H,15-16,36H2,1-10H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,41,47)(H,48,49)/t24-,25+,26-,27+,28-,29+/m1/s1

InChI Key

BMEQUJFAYBYIFH-IFZRAKSQSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nocardiopsis sp. CNX037	JEOL database	Wu, Z. -C., et al, J. Nat. Prod. 76, 694 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Tyrosine or derivatives
Phenylalanine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Valine or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
3-phenylpropanoic-acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Fatty amide
N-acyl-amine
Fatty acyl
Monocyclic benzene moiety
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Primary aliphatic amine
Amine
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.11	ALOGPS
logP	0.63	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	8.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	229.05 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	183.24 m³·mol⁻¹	ChemAxon
Polarizability	74.93 Å³	ChemAxon
Number of Rings	1	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29416833

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665783

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Oude Voshaar RC, Dimitriadis M, vandenBrink RHS, Aprahamian I, Borges MK, Marijnissen RM, Hoogendijk EO, Rhebergen D, Jeuring HW: A 6-year prospective clinical cohort study on the bidirectional association between frailty and depressive disorder. Int J Geriatr Psychiatry. 2021 Jun 15. doi: 10.1002/gps.5588. [PubMed:34130356 ]
Li N, Yamamoto G, Fuji H, Kisseleva T: Interleukin-17 in Liver Disease Pathogenesis. Semin Liver Dis. 2021 Jun 15. doi: 10.1055/s-0041-1730926. [PubMed:34130335 ]
Narita K, Suganuma K, Murata T, Kondo R, Satoh H, Watanabe K, Sasaki K, Inoue N, Yoshimura Y: Synthesis and evaluation of trypanocidal activity of derivatives of naturally occurring 2,5-diphenyloxazoles. Bioorg Med Chem. 2021 Jul 15;42:116253. doi: 10.1016/j.bmc.2021.116253. Epub 2021 Jun 12. [PubMed:34130218 ]
Aparicio JD, Espindola D, Montesinos VN, Litter MI, Donati E, Benimeli CS, Polti MA: Evaluation of the sequential coupling of a bacterial treatment with a physicochemical process for the remediation of wastewater containing Cr and organic pollutants. J Hazard Mater. 2021 Jun 6;418:126307. doi: 10.1016/j.jhazmat.2021.126307. [PubMed:34130164 ]
Pandolfi EC, Hunt TJ, Goldsmith S, Hurlbut K, Silber SJ, Clark AT: Generation of three human induced pluripotent stem cell sublines (UCLAi005-A, UCLAi005-B and UCLAi005-C) for reproductive science research. Stem Cell Res. 2021 Jul;54:102409. doi: 10.1016/j.scr.2021.102409. Epub 2021 Jun 8. [PubMed:34130154 ]
Ahmadi TS, Mousavi Gargari SL, Talei D: Anti-flagellin IgY antibodies protect against Pseudomonas aeruginosa infection in both acute pneumonia and burn wound murine models in a non-type-specific mode. Mol Immunol. 2021 Aug;136:118-127. doi: 10.1016/j.molimm.2021.06.002. Epub 2021 Jun 12. [PubMed:34130152 ]
Thilo FJ, Hahn S, Halfens RJ, Heckemann B, Schols JM: Facilitating the use of personal safety alerting device with older adults: The views, experiences and roles of relatives and health care professionals. Geriatr Nurs. 2021 Jul-Aug;42(4):935-942. doi: 10.1016/j.gerinurse.2021.05.005. Epub 2021 Jun 12. [PubMed:34130125 ]
de la Fourniere S, Paoletta MS, Guillemi EC, Sarmiento NF, Donati PA, Wilkowsky SE, Farber MD: Development of highly sensitive one step-PCR tests for improved detection of B. bigemina and B. bovis. Vet Parasitol. 2021 Aug;296:109493. doi: 10.1016/j.vetpar.2021.109493. Epub 2021 Jun 8. [PubMed:34130095 ]
Katayoshi T, Nakajo T, Tsuji-Naito K: Restoring NAD(+) by NAMPT is essential for the SIRT1/p53-mediated survival of UVA- and UVB-irradiated epidermal keratinocytes. J Photochem Photobiol B. 2021 Aug;221:112238. doi: 10.1016/j.jphotobiol.2021.112238. Epub 2021 Jun 12. [PubMed:34130091 ]
Paidi SK, Raj P, Bordett R, Zhang C, Karandikar SH, Pandey R, Barman I: Raman and quantitative phase imaging allow morpho-molecular recognition of malignancy and stages of B-cell acute lymphoblastic leukemia. Biosens Bioelectron. 2021 Oct 15;190:113403. doi: 10.1016/j.bios.2021.113403. Epub 2021 Jun 12. [PubMed:34130086 ]
Wu, Z. -C., et al. (2013). Wu, Z. -C., et al, J. Nat. Prod. 76, 694 (2013). J. Nat. Prod..

Showing NP-Card for prenocardiamide B (NP0043344)

MOL for NP0043344 (prenocardiamide B)

3D MOL for NP0043344 (prenocardiamide B)

3D SDF for NP0043344 (prenocardiamide B)

3D-SDF for NP0043344 (prenocardiamide B)

PDB for NP0043344 (prenocardiamide B)

3D PDB for NP0043344 (prenocardiamide B)

SMILES for NP0043344 (prenocardiamide B)

INCHI for NP0043344 (prenocardiamide B)

Structure for NP0043344 (prenocardiamide B)

3D Structure for NP0043344 (prenocardiamide B)