NP-MRD: Showing NP-Card for Pseudacyclin A (NP0009246)

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Record Information

Version

1.0

Created at

2020-12-09 06:39:26 UTC

Updated at

2021-07-15 17:02:43 UTC

NP-MRD ID

NP0009246

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pseudacyclin A

Provided By

NPAtlas

Description

PSEUDACYCLIN A 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. Pseudacyclin A is found in Pseudallescheria. It was first documented in 2010 (PMID: 20509707). Based on a literature review very few articles have been published on PSEUDACYCLIN A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120313D          

114116  0  0  0  0            999 V2000
    7.3585    0.9501    2.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3417   -0.0672    1.8599 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3206   -0.3290    0.3961 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6519   -0.8180   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435    0.7931   -0.4448 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4549    2.0383   -0.3006 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987    2.5234   -1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0065    3.8095   -1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4316    1.8602   -2.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    1.0248   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284    1.7788    0.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    0.4025   -0.8177 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    0.6854   -0.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5874    2.0641   -1.0427 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9150    2.8880    0.0339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3956    3.3825   -0.5023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4144    3.2594    0.5158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935    2.9972    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326    2.5771    1.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416    3.2222   -1.0623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2804    4.4244   -1.1076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7715    4.5691   -2.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4054    4.3682   -0.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2053    5.6695   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449    2.0793   -1.7580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306    0.7191   -1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966    0.0106   -2.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891   -0.1265   -0.4889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8478    0.3900   -0.0705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7893    0.4858   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5175   -0.4810    0.9576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7521   -1.8846    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639   -0.4693    0.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384   -1.0984    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209   -0.5014    1.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742   -2.3736    0.1243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0404   -3.3646   -0.1782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6580   -4.6546    0.5241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8938   -4.0651    1.7013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0691   -3.0718    1.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134   -2.7742    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -2.6996    2.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -2.5489    0.1371 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7972   -3.8623   -0.4871 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4025   -4.7760    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376   -4.7253    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106   -5.5787    1.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -6.5091    2.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -6.5832    2.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044   -5.7237    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -1.6662   -0.9301 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001   -0.2621   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    0.2566   -1.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8283    1.7930    2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9964    0.4970    3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0582    1.2556    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112   -1.0304    2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000    0.2861    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172   -1.2290    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2064   -1.3147    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2810    0.0115   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698   -1.5586   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7955    0.4331   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499    2.5985    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    4.6534   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    3.8637   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7423    3.9317   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -0.2259   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.9101    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148    2.5848   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    1.8883   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    2.2659    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    3.7225    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    2.9163   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    4.4707   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    3.3829    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    3.6034   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    5.3389   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9785    5.6378   -2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    4.2856   -3.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6295    3.9169   -2.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775    4.3717    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1537    3.5661   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7849    5.5227   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5138    6.5243   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8916    5.8439    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189    2.3800   -2.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7629   -1.1402   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131    1.3887    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4031    1.4235   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5314   -0.3404   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2505    0.5389   -2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5496   -0.0322    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0784   -0.4072    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8264   -2.2128    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5711   -2.0061   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1811   -2.6056    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942   -0.1724    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758   -2.0966   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   -3.0784    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441   -3.5483   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609   -5.2116   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970   -5.2801    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -4.8704    2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -3.5853    2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -2.1329    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -4.3515   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -3.6332   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -3.9958    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725   -5.5529    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -7.2005    3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -7.3371    2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -5.7459    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -2.1261   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
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 51114  1  0  0  0  0
M  END

     RDKit          3D

114116  0  0  0  0  0  0  0  0999 V2000
    7.3585    0.9501    2.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3417   -0.0672    1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206   -0.3290    0.3961 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6519   -0.8180   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435    0.7931   -0.4448 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4549    2.0383   -0.3006 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987    2.5234   -1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0065    3.8095   -1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4316    1.8602   -2.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    1.0248   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284    1.7788    0.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8964    0.6854   -0.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5874    2.0641   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150    2.8880    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956    3.3825   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    3.2594    0.5158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935    2.9972    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326    2.5771    1.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416    3.2222   -1.0623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2804    4.4244   -1.1076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7715    4.5691   -2.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4054    4.3682   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2053    5.6695   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449    2.0793   -1.7580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306    0.7191   -1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966    0.0106   -2.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120313D          

114116  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0009246

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H61N7O7/c1-8-23(4)31-36(50)40-20-14-18-28(42-37(51)32(24(5)9-2)41-26(7)47)34(48)43-29(22-27-16-12-11-13-17-27)39(53)46-21-15-19-30(46)35(49)44-33(25(6)10-3)38(52)45-31/h11-13,16-17,23-25,28-33H,8-10,14-15,18-22H2,1-7H3,(H,40,50)(H,41,47)(H,42,51)(H,43,48)(H,44,49)(H,45,52)/t23-,24-,25-,28-,29+,30-,31-,32-,33-/m0/s1

> <INCHI_KEY>
RGAWRDNXJUOZMG-XACDJEMLSA-N

> <FORMULA>
C39H61N7O7

> <MOLECULAR_WEIGHT>
739.959

> <EXACT_MASS>
739.463247332

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
81.83164867891445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-N-[(3S,6S,12S,15R,20aS)-15-benzyl-3,6-bis[(2S)-butan-2-yl]-1,4,7,13,16-pentaoxo-icosahydropyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-acetamido-3-methylpentanamide

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
1.948446870000001

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.25468262137446

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.748785374155183

> <JCHEM_PKA_STRONGEST_BASIC>
-1.582320451886332

> <JCHEM_POLAR_SURFACE_AREA>
194.91

> <JCHEM_REFRACTIVITY>
199.0373

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-N-[(3S,6S,12S,15R,20aS)-15-benzyl-3,6-bis[(2S)-butan-2-yl]-1,4,7,13,16-pentaoxo-tetradecahydro-2H-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-acetamido-3-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

114116  0  0  0  0  0  0  0  0999 V2000
    7.3585    0.9501    2.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0065    3.8095   -1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0284    1.7788    0.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9150    2.8880    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7118   -2.6996    2.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -2.5489    0.1371 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7972   -3.8623   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025   -4.7760    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376   -4.7253    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106   -5.5787    1.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -6.5091    2.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -6.5832    2.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044   -5.7237    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -1.6662   -0.9301 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001   -0.2621   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    0.2566   -1.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8283    1.7930    2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0582    1.2556    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112   -1.0304    2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000    0.2861    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172   -1.2290    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2064   -1.3147    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2810    0.0115   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698   -1.5586   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7955    0.4331   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499    2.5985    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    4.6534   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    3.8637   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4435   -0.2259   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.9101    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148    2.5848   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    1.8883   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9785    5.6378   -2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    4.2856   -3.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6295    3.9169   -2.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775    4.3717    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1537    3.5661   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7849    5.5227   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5138    6.5243   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8916    5.8439    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189    2.3800   -2.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7629   -1.1402   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131    1.3887    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4031    1.4235   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5314   -0.3404   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2505    0.5389   -2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5496   -0.0322    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0784   -0.4072    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8264   -2.2128    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5711   -2.0061   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1811   -2.6056    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942   -0.1724    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758   -2.0966   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   -3.0784    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441   -3.5483   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609   -5.2116   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970   -5.2801    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -4.8704    2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -3.5853    2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -2.1329    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -4.3515   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -3.6332   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -3.9958    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725   -5.5529    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -7.2005    3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -7.3371    2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -5.7459    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -2.1261   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  2  0
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 29 31  1  0
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 28 33  1  0
 33 34  1  0
 34 35  2  0
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 43 44  1  0
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 48 49  1  0
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 43 51  1  0
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 40 36  1  0
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  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  1
  4 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  6
  6 64  1  0
  8 65  1  0
  8 66  1  0
  8 67  1  0
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 31 93  1  0
 31 94  1  0
 32 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  0
 36 99  1  6
 37100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 43106  1  1
 44107  1  0
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 47110  1  0
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 49112  1  0
 50113  1  0
 51114  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.359   0.950   2.246  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.342  -0.067   1.860  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.321  -0.329   0.396  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.652  -0.818  -0.103  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.744   0.793  -0.445  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.455   2.038  -0.301  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.299   2.523  -1.345  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.007   3.809  -1.161  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.432   1.860  -2.405  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.323   1.025  -0.089  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.028   1.779   0.862  0.00  0.00           O+0
HETATM   12  N   UNK     0       3.258   0.403  -0.818  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.896   0.685  -0.393  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.587   2.064  -1.043  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.915   2.888   0.034  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.396   3.382  -0.502  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.414   3.259   0.516  0.00  0.00           N+0
HETATM   18  C   UNK     0      -2.793   2.997   0.266  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.433   2.577   1.266  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.342   3.222  -1.062  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.280   4.424  -1.108  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.771   4.569  -2.520  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.405   4.368  -0.136  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.205   5.670  -0.347  0.00  0.00           C+0
HETATM   25  N   UNK     0      -3.845   2.079  -1.758  0.00  0.00           N+0
HETATM   26  C   UNK     0      -3.831   0.719  -1.506  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.097   0.011  -2.313  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.489  -0.127  -0.489  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.848   0.390  -0.071  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.789   0.486  -1.240  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.518  -0.481   0.958  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.752  -1.885   0.481  0.00  0.00           C+0
HETATM   33  N   UNK     0      -3.664  -0.469   0.642  0.00  0.00           N+0
HETATM   34  C   UNK     0      -2.438  -1.098   0.711  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.521  -0.501   1.397  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.974  -2.374   0.124  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.040  -3.365  -0.178  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.658  -4.655   0.524  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.894  -4.065   1.701  0.00  0.00           C+0
HETATM   40  N   UNK     0      -1.069  -3.072   1.025  0.00  0.00           N+0
HETATM   41  C   UNK     0       0.313  -2.774   1.168  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.712  -2.700   2.393  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.313  -2.549   0.137  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.797  -3.862  -0.487  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.402  -4.776   0.480  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.738  -4.725   0.755  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.311  -5.579   1.654  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.534  -6.509   2.299  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.186  -6.583   2.043  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.604  -5.724   1.137  0.00  0.00           C+0
HETATM   51  N   UNK     0       0.960  -1.666  -0.930  0.00  0.00           N+0
HETATM   52  C   UNK     0       0.900  -0.262  -0.865  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.203   0.257  -1.289  0.00  0.00           O+0
HETATM   54  H   UNK     0       6.828   1.793   2.735  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.996   0.497   3.045  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.058   1.256   1.450  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.511  -1.030   2.394  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.300   0.286   2.134  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.617  -1.229   0.258  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.206  -1.315   0.735  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.281   0.012  -0.504  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.570  -1.559  -0.913  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.795   0.433  -1.512  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.350   2.599   0.554  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.276   4.653  -1.253  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.524   3.864  -0.196  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.742   3.932  -1.985  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.443  -0.226  -1.613  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.940   0.910   0.669  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.515   2.585  -1.294  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.938   1.888  -1.911  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.692   2.266   0.952  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.553   3.723   0.402  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.619   2.916  -1.456  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.255   4.471  -0.724  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.056   3.383   1.514  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.474   3.603  -1.706  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.677   5.339  -0.878  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.979   5.638  -2.768  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.937   4.286  -3.203  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.630   3.917  -2.778  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.077   4.372   0.900  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.154   3.566  -0.386  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.785   5.523  -1.284  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.514   6.524  -0.534  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.892   5.844   0.480  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.319   2.380  -2.686  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.763  -1.140  -0.932  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.713   1.389   0.365  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.403   1.424  -1.120  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.531  -0.340  -1.282  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.250   0.539  -2.192  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.550  -0.032   1.087  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.078  -0.407   1.970  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.826  -2.213   0.614  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.571  -2.006  -0.606  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.181  -2.606   1.090  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.094  -0.172   1.587  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.376  -2.097  -0.771  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.022  -3.078   0.229  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.044  -3.548  -1.276  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.961  -5.212  -0.109  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.497  -5.280   0.813  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.363  -4.870   2.191  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.574  -3.585   2.435  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.244  -2.133   0.617  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.930  -4.351  -1.006  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.534  -3.633  -1.298  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.358  -3.996   0.253  0.00  0.00           H+0
HETATM  110  H   UNK     0       5.372  -5.553   1.888  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.982  -7.200   3.020  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.604  -7.337   2.580  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.566  -5.746   0.908  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.721  -2.126  -1.870  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   57   58                                             
CONECT    3    2    4    5   59                                             
CONECT    4    3   60   61   62                                             
CONECT    5    3    6   10   63                                             
CONECT    6    5    7   64                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   65   66   67                                             
CONECT    9    7                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   68                                                  
CONECT   13   12   14   52   69                                             
CONECT   14   13   15   70   71                                             
CONECT   15   14   16   72   73                                             
CONECT   16   15   17   74   75                                             
CONECT   17   16   18   76                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25   77                                             
CONECT   21   20   22   23   78                                             
CONECT   22   21   79   80   81                                             
CONECT   23   21   24   82   83                                             
CONECT   24   23   84   85   86                                             
CONECT   25   20   26   87                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33   88                                             
CONECT   29   28   30   31   89                                             
CONECT   30   29   90   91   92                                             
CONECT   31   29   32   93   94                                             
CONECT   32   31   95   96   97                                             
CONECT   33   28   34   98                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40   99                                             
CONECT   37   36   38  100  101                                             
CONECT   38   37   39  102  103                                             
CONECT   39   38   40  104  105                                             
CONECT   40   39   41   36                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   51  106                                             
CONECT   44   43   45  107  108                                             
CONECT   45   44   46   50                                                  
CONECT   46   45   47  109                                                  
CONECT   47   46   48  110                                                  
CONECT   48   47   49  111                                                  
CONECT   49   48   50  112                                                  
CONECT   50   49   45  113                                                  
CONECT   51   43   52  114                                                  
CONECT   52   51   53   13                                                  
CONECT   53   52                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    2                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   14                                                            
CONECT   72   15                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   16                                                            
CONECT   76   17                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   22                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   30                                                            
CONECT   92   30                                                            
CONECT   93   31                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   32                                                            
CONECT   97   32                                                            
CONECT   98   33                                                            
CONECT   99   36                                                            
CONECT  100   37                                                            
CONECT  101   37                                                            
CONECT  102   38                                                            
CONECT  103   38                                                            
CONECT  104   39                                                            
CONECT  105   39                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   44                                                            
CONECT  109   46                                                            
CONECT  110   47                                                            
CONECT  111   48                                                            
CONECT  112   49                                                            
CONECT  113   50                                                            
CONECT  114   51                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  232    0
END

RDKit          3D

114116  0  0  0  0  0  0  0  0999 V2000
    7.3585    0.9501    2.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3417   -0.0672    1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S)-N-[(3S,6S,12S,15R,20AS)-15-benzyl-3,6-bis[(2S)-butan-2-yl]-1,4,7,13-tetrahydroxy-16-oxo-3H,6H,9H,10H,11H,12H,15H,16H,18H,19H,20H,20ah-pyrrolo[1,2-D]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylpentanimidate	Generator

Chemical Formula

C₃₉H₆₁N₇O₇

Average Mass

739.9590 Da

Monoisotopic Mass

739.46325 Da

IUPAC Name

(2S,3S)-N-[(3S,6S,12S,15R,20aS)-15-benzyl-3,6-bis[(2S)-butan-2-yl]-1,4,7,13,16-pentaoxo-icosahydropyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-acetamido-3-methylpentanamide

Traditional Name

(2S,3S)-N-[(3S,6S,12S,15R,20aS)-15-benzyl-3,6-bis[(2S)-butan-2-yl]-1,4,7,13,16-pentaoxo-tetradecahydro-2H-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-acetamido-3-methylpentanamide

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC1=O)[C@@H](C)CC)[C@@H](C)CC

InChI Identifier

InChI=1S/C39H61N7O7/c1-8-23(4)31-36(50)40-20-14-18-28(42-37(51)32(24(5)9-2)41-26(7)47)34(48)43-29(22-27-16-12-11-13-17-27)39(53)46-21-15-19-30(46)35(49)44-33(25(6)10-3)38(52)45-31/h11-13,16-17,23-25,28-33H,8-10,14-15,18-22H2,1-7H3,(H,40,50)(H,41,47)(H,42,51)(H,43,48)(H,44,49)(H,45,52)/t23-,24-,25-,28-,29+,30-,31-,32-,33-/m0/s1

InChI Key

RGAWRDNXJUOZMG-XACDJEMLSA-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
Pseudallescheria	NPAtlas	20509707

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
Cyclic alpha peptide
Isoleucine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
N-acyl-amine
Acetamide
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Lactam
Carboxamide group
Organoheterocyclic compound
Azacycle
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.8	ALOGPS
logP	1.95	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	10.75	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	194.91 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	199.04 m³·mol⁻¹	ChemAxon
Polarizability	81.83 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA008998

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25028474

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46848855

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pavlaskova K, Nedved J, Kuzma M, Zabka M, Sulc M, Sklenar J, Novak P, Benada O, Kofronova O, Hajduch M, Derrick PJ, Lemr K, Jegorov A, Havlicek V: Characterization of pseudacyclins A-E, a suite of cyclic peptides produced by Pseudallescheria boydii. J Nat Prod. 2010 Jun 25;73(6):1027-32. doi: 10.1021/np900472c. [PubMed:20509707 ]

Showing NP-Card for Pseudacyclin A (NP0009246)

MOL for NP0009246 (Pseudacyclin A)

3D MOL for NP0009246 (Pseudacyclin A)

3D SDF for NP0009246 (Pseudacyclin A)

3D-SDF for NP0009246 (Pseudacyclin A)

PDB for NP0009246 (Pseudacyclin A)

3D PDB for NP0009246 (Pseudacyclin A)

SMILES for NP0009246 (Pseudacyclin A)

INCHI for NP0009246 (Pseudacyclin A)

Structure for NP0009246 (Pseudacyclin A)

3D Structure for NP0009246 (Pseudacyclin A)