NP-MRD: Showing NP-Card for WSS2217 (NP0008107)

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Record Information

Version

2.0

Created at

2020-12-09 05:44:32 UTC

Updated at

2021-07-15 16:59:27 UTC

NP-MRD ID

NP0008107

Secondary Accession Numbers

None

Natural Product Identification

Common Name

WSS2217

Provided By

NPAtlas

Description

(3S,6S,9S,12S)-3-benzyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-9,12-bis(propan-2-yl)-1,4,7,10-tetraazacyclododeca-1,4,7,10-tetraene-2,5,8,11-tetrol 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. WSS2217 is found in Nonomuraea. Based on a literature review very few articles have been published on (3S,6S,9S,12S)-3-benzyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-9,12-bis(propan-2-yl)-1,4,7,10-tetraazacyclododeca-1,4,7,10-tetraene-2,5,8,11-tetrol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106073D          

 72 73  0  0  0  0            999 V2000
   -1.1999   -4.6946    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -4.1860    0.6789 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7835   -5.2578   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -2.9276   -0.1907 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161   -2.6022   -0.6627 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -1.3941   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564   -1.5126    0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234   -0.0372   -0.8209 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3433    0.6756   -1.7734 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7090    0.8866   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536    2.0030   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448    2.1789   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187    1.2367   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    0.1093   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989   -0.0637   -1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3024    3.6481    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    3.7004    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    5.9643    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    6.0303    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    5.8493    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128    4.4419    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    2.3019    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -1.1637   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612   -1.4102   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -3.5338   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852   -3.3629    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135   -3.5494   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 60  1  0  0  0  0
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 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
M  END

     RDKit          3D

 72 73  0  0  0  0  0  0  0  0999 V2000
   -1.1999   -4.6946    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -4.1860    0.6789 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7835   -5.2578   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -2.9276   -0.1907 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161   -2.6022   -0.6627 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -1.3941   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564   -1.5126    0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234   -0.0372   -0.8209 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.3448    2.1789   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9941    4.0432    1.4635 C   0  0  1  0  0  0  0  0  0  0  0  0
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  8 44  1  6
  9 45  1  0
  9 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 19 53  1  6
 20 54  1  6
 21 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  1
 23 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 28 64  1  6
 29 65  1  6
 30 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
M  END


  Mrv1652306242106073D          

 72 73  0  0  0  0            999 V2000
   -1.1999   -4.6946    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -4.1860    0.6789 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7835   -5.2578   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -2.9276   -0.1907 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161   -2.6022   -0.6627 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -1.3941   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564   -1.5126    0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234   -0.0372   -0.8209 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3433    0.6756   -1.7734 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7090    0.8866   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536    2.0030   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448    2.1789   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187    1.2367   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    0.1093   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989   -0.0637   -1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.7975    0.3559 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    1.4174    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683    1.3853    1.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646    2.1080   -0.1786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7672    3.6248    0.0522 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6816    4.0691   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    4.0432    1.4635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8423    5.5794    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    3.8246    1.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    1.6948   -0.1287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8846    0.6228   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    0.8465   -1.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -0.8450   -0.5923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9593   -1.5714   -0.4935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8287   -3.0567   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402   -1.0380    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809   -1.1781    0.5820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -1.9195    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   -1.6883    1.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -3.9529    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781   -5.0325    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069   -5.6333    1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   -3.8517    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -5.1178   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522   -5.2691   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   -6.2249    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579   -3.2512   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -3.3946   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -0.1198   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372    1.6725   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    0.1283   -2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248    2.7495   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679    3.0472    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3388    1.3974   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765   -0.6052   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -0.9637   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    0.9237    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    2.0051   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532    4.1883   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    3.6877   -1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823    5.1742   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024    3.6481    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    3.7004    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    5.9643    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    6.0303    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    5.8493    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128    4.4419    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    2.3019    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -1.1637   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612   -1.4102   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -3.5338   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852   -3.3629    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135   -3.5494   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5392   -0.2745    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442   -0.6736    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5326   -1.8664    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -0.7892    1.4878 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33  4  1  0  0  0  0
 15 10  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  1  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  6  0  0  0
  5 43  1  0  0  0  0
  8 44  1  6  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 19 53  1  6  0  0  0
 20 54  1  6  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  1  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 28 64  1  6  0  0  0
 29 65  1  6  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008107

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H38N4O5/c1-13(2)19-23(32)28-20(14(3)4)24(33)29-21(15(5)16(6)30)25(34)26-18(22(31)27-19)12-17-10-8-7-9-11-17/h7-11,13-16,18-21,30H,12H2,1-6H3,(H,26,34)(H,27,31)(H,28,32)(H,29,33)/t15-,16-,18+,19+,20+,21+/m1/s1

> <INCHI_KEY>
CXMBFUMTPNXCMT-HDHGSYJOSA-N

> <FORMULA>
C25H38N4O5

> <MOLECULAR_WEIGHT>
474.602

> <EXACT_MASS>
474.28422034

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.3615569235453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S)-3-benzyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-9,12-bis(propan-2-yl)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
1.1941891773333335

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.264570935490703

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.76784201663566

> <JCHEM_PKA_STRONGEST_BASIC>
-2.70704297149304

> <JCHEM_POLAR_SURFACE_AREA>
136.63

> <JCHEM_REFRACTIVITY>
127.0441

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S)-3-benzyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-9,12-diisopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 73  0  0  0  0  0  0  0  0999 V2000
   -1.1999   -4.6946    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -4.1860    0.6789 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7835   -5.2578   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -2.9276   -0.1907 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161   -2.6022   -0.6627 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -1.3941   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564   -1.5126    0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234   -0.0372   -0.8209 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3433    0.6756   -1.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    0.8866   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536    2.0030   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448    2.1789   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187    1.2367   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    0.1093   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989   -0.0637   -1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.7975    0.3559 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    1.4174    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683    1.3853    1.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646    2.1080   -0.1786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7672    3.6248    0.0522 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6816    4.0691   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    4.0432    1.4635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8423    5.5794    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    3.8246    1.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    1.6948   -0.1287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8846    0.6228   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    0.8465   -1.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -0.8450   -0.5923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9593   -1.5714   -0.4935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8287   -3.0567   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402   -1.0380    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809   -1.1781    0.5820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -1.9195    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   -1.6883    1.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -3.9529    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781   -5.0325    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069   -5.6333    1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   -3.8517    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -5.1178   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522   -5.2691   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   -6.2249    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579   -3.2512   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -3.3946   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -0.1198   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372    1.6725   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    0.1283   -2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248    2.7495   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679    3.0472    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3388    1.3974   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765   -0.6052   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -0.9637   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    0.9237    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    2.0051   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532    4.1883   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    3.6877   -1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823    5.1742   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024    3.6481    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    3.7004    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    5.9643    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    6.0303    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    5.8493    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128    4.4419    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    2.3019    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -1.1637   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612   -1.4102   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -3.5338   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852   -3.3629    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135   -3.5494   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5392   -0.2745    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442   -0.6736    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5326   -1.8664    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -0.7892    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 33 34  2  0
 33  4  1  0
 15 10  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  1
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  6
  5 43  1  0
  8 44  1  6
  9 45  1  0
  9 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 19 53  1  6
 20 54  1  6
 21 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  1
 23 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 28 64  1  6
 29 65  1  6
 30 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.200  -4.695   1.270  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.070  -4.186   0.679  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.784  -5.258  -0.105  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.139  -2.928  -0.191  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.216  -2.602  -0.663  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.901  -1.394  -0.459  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.056  -1.513   0.099  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.423  -0.037  -0.821  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.343   0.676  -1.773  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.709   0.887  -1.299  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.054   2.003  -0.580  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.345   2.179  -0.151  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.319   1.237  -0.436  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.996   0.109  -1.156  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.699  -0.064  -1.584  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.268   0.798   0.356  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.059   1.417   0.737  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.268   1.385   1.951  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.865   2.108  -0.179  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.767   3.625   0.052  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.682   4.069  -0.255  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.994   4.043   1.464  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.842   5.579   1.455  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.259   3.825   1.973  0.00  0.00           O+0
HETATM   25  N   UNK     0      -2.231   1.695  -0.129  0.00  0.00           N+0
HETATM   26  C   UNK     0      -2.885   0.623  -0.750  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.853   0.847  -1.583  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.627  -0.845  -0.592  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.959  -1.571  -0.494  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.829  -3.057  -0.333  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.840  -1.038   0.577  0.00  0.00           C+0
HETATM   32  N   UNK     0      -1.881  -1.178   0.582  0.00  0.00           N+0
HETATM   33  C   UNK     0      -0.708  -1.920   0.700  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.009  -1.688   1.758  0.00  0.00           O+0
HETATM   35  H   UNK     0      -1.704  -3.953   1.918  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.878  -5.032   0.460  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.007  -5.633   1.868  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.780  -3.852   1.474  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.878  -5.118  -0.035  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.452  -5.269  -1.157  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.546  -6.225   0.369  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.758  -3.251  -1.027  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.683  -3.395  -1.200  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.443  -0.120  -1.377  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.937   1.673  -2.058  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.407   0.128  -2.764  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.325   2.749  -0.344  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.668   3.047   0.422  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.339   1.397  -0.085  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.777  -0.605  -1.361  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.501  -0.964  -2.149  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.126   0.924   0.936  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.425   2.005  -1.213  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.453   4.188  -0.605  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.944   3.688  -1.245  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.682   5.174  -0.218  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.302   3.648   0.559  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.201   3.700   2.160  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.213   5.964   0.482  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.442   6.030   2.272  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.212   5.849   1.647  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.913   4.442   1.560  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.897   2.302   0.469  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.107  -1.164  -1.519  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.461  -1.410  -1.493  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.086  -3.534  -0.969  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.685  -3.363   0.724  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.814  -3.549  -0.624  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.539  -0.275   0.129  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.344  -0.674   1.475  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.533  -1.866   0.909  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.309  -0.789   1.488  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3    4   38                                             
CONECT    3    2   39   40   41                                             
CONECT    4    2    5   33   42                                             
CONECT    5    4    6   43                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16   44                                             
CONECT    9    8   10   45   46                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12   47                                                  
CONECT   12   11   13   48                                                  
CONECT   13   12   14   49                                                  
CONECT   14   13   15   50                                                  
CONECT   15   14   10   51                                                  
CONECT   16    8   17   52                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   25   53                                             
CONECT   20   19   21   22   54                                             
CONECT   21   20   55   56   57                                             
CONECT   22   20   23   24   58                                             
CONECT   23   22   59   60   61                                             
CONECT   24   22   62                                                       
CONECT   25   19   26   63                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32   64                                             
CONECT   29   28   30   31   65                                             
CONECT   30   29   66   67   68                                             
CONECT   31   29   69   70   71                                             
CONECT   32   28   33   72                                                  
CONECT   33   32   34    4                                                  
CONECT   34   33                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  146    0
END

RDKit          3D

72 73  0  0  0  0  0  0  0  0999 V2000
   -1.1999   -4.6946    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -4.1860    0.6789 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7835   -5.2578   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -2.9276   -0.1907 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161   -2.6022   -0.6627 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -1.3941   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564   -1.5126    0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234   -0.0372   -0.8209 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3433    0.6756   -1.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    0.8866   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536    2.0030   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448    2.1789   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187    1.2367   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    0.1093   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989   -0.0637   -1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.7975    0.3559 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    1.4174    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683    1.3853    1.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646    2.1080   -0.1786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7672    3.6248    0.0522 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6816    4.0691   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    4.0432    1.4635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8423    5.5794    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    3.8246    1.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    1.6948   -0.1287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8846    0.6228   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    0.8465   -1.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -0.8450   -0.5923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9593   -1.5714   -0.4935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8287   -3.0567   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402   -1.0380    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809   -1.1781    0.5820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -1.9195    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   -1.6883    1.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -3.9529    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781   -5.0325    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069   -5.6333    1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   -3.8517    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -5.1178   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522   -5.2691   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   -6.2249    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579   -3.2512   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -3.3946   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -0.1198   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372    1.6725   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    0.1283   -2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248    2.7495   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679    3.0472    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3388    1.3974   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765   -0.6052   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -0.9637   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    0.9237    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    2.0051   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532    4.1883   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    3.6877   -1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823    5.1742   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024    3.6481    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    3.7004    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    5.9643    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    6.0303    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    5.8493    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128    4.4419    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    2.3019    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -1.1637   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612   -1.4102   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -3.5338   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852   -3.3629    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135   -3.5494   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5392   -0.2745    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442   -0.6736    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5326   -1.8664    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -0.7892    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 33 34  2  0
 33  4  1  0
 15 10  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  1
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  6
  5 43  1  0
  8 44  1  6
  9 45  1  0
  9 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 19 53  1  6
 20 54  1  6
 21 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  1
 23 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 28 64  1  6
 29 65  1  6
 30 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₅H₃₈N₄O₅

Average Mass

474.6020 Da

Monoisotopic Mass

474.28422 Da

IUPAC Name

(3S,6S,9S,12S)-3-benzyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-9,12-bis(propan-2-yl)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

Traditional Name

(3S,6S,9S,12S)-3-benzyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-9,12-diisopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)[C@H](C)[C@@H](C)O

InChI Identifier

InChI=1S/C25H38N4O5/c1-13(2)19-23(32)28-20(14(3)4)24(33)29-21(15(5)16(6)30)25(34)26-18(22(31)27-19)12-17-10-8-7-9-11-17/h7-11,13-16,18-21,30H,12H2,1-6H3,(H,26,34)(H,27,31)(H,28,32)(H,29,33)/t15-,16-,18+,19+,20+,21+/m1/s1

InChI Key

CXMBFUMTPNXCMT-HDHGSYJOSA-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
Nonomuraea	NPAtlas	19013063

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
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.82	ALOGPS
logP	1.19	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	10.77	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.63 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	127.04 m³·mol⁻¹	ChemAxon
Polarizability	51.36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA017279

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24695825

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44572035

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for WSS2217 (NP0008107)

MOL for NP0008107 (WSS2217)

3D MOL for NP0008107 (WSS2217)

3D SDF for NP0008107 (WSS2217)

3D-SDF for NP0008107 (WSS2217)

PDB for NP0008107 (WSS2217)

3D PDB for NP0008107 (WSS2217)

SMILES for NP0008107 (WSS2217)

INCHI for NP0008107 (WSS2217)

Structure for NP0008107 (WSS2217)

3D Structure for NP0008107 (WSS2217)