NP-MRD: Showing NP-Card for (2e,4e)-6-hydroxy-n-[(1s)-1-{[(3s,7s,9r,13s,16s,19s)-15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl]-c-hydroxycarbonimidoyl}-2-phenylethyl]hexa-2,4-dienimidic acid (NP0253592)

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Record Information

Version

2.0

Created at

2022-09-07 17:30:14 UTC

Updated at

2022-09-07 17:30:14 UTC

NP-MRD ID

NP0253592

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,4e)-6-hydroxy-n-[(1s)-1-{[(3s,7s,9r,13s,16s,19s)-15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl]-c-hydroxycarbonimidoyl}-2-phenylethyl]hexa-2,4-dienimidic acid

Description

CHEMBL3342329 belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. (2e,4e)-6-hydroxy-n-[(1s)-1-{[(3s,7s,9r,13s,16s,19s)-15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl]-c-hydroxycarbonimidoyl}-2-phenylethyl]hexa-2,4-dienimidic acid is found in Streptomyces hawaiiensis. Based on a literature review very few articles have been published on CHEMBL3342329.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072219302D          

 51 54  0  0  1  0            999 V2000
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8513    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2802    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4938    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9787    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4938   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2802   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8513   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8513   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4796   -1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7092   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6377   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3278    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  4  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 12 16  1  6  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  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 23 31  1  1  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 19 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  6  0  0  0
 49 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END

     RDKit          3D

 99102  0  0  0  0  0  0  0  0999 V2000
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 19 20  1  0
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 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 48 46  1  0
 16 12  1  0
 30 25  1  0
 42 44  1  0
 47 95  1  0
 47 96  1  0
 47 97  1  0
 46 94  1  1
 45 92  1  0
 45 93  1  0
 44 91  1  6
 48 98  1  0
 48 99  1  0
  2 55  1  6
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 56  1  0
  6 57  1  6
  7 58  1  0
  7 59  1  0
  7 60  1  0
  9 61  1  0
  9 62  1  0
  9 63  1  0
 12 64  1  6
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 19 71  1  1
 40 89  1  0
 40 90  1  0
 22 72  1  0
 23 73  1  6
 24 74  1  0
 24 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  0
 30 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
 36 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 39 88  1  0
M  END


  Mrv1652309072219302D          

 51 54  0  0  1  0            999 V2000
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8513    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2802    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4938    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9787    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4938   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2802   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8513   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4796   -1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6377   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3278    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  4  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 12 16  1  6  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  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 23 31  1  1  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 19 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  6  0  0  0
 49 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0253592

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@@H]2N(C1)C(=O)[C@H](C)N=C(O)[C@H](C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](COC2=O)N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)\C=C\C=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C36H48N6O9/c1-22-18-29-36(50)51-21-27(39-32(46)26(19-25-12-7-5-8-13-25)38-30(44)15-9-6-10-17-43)34(48)41-16-11-14-28(41)35(49)40(4)24(3)31(45)37-23(2)33(47)42(29)20-22/h5-10,12-13,15,22-24,26-29,43H,11,14,16-21H2,1-4H3,(H,37,45)(H,38,44)(H,39,46)/b10-6+,15-9+/t22-,23+,24+,26+,27+,28+,29+/m1/s1

> <INCHI_KEY>
ULTZGOUFEVWKKB-XGGQSHOLSA-N

> <FORMULA>
C36H48N6O9

> <MOLECULAR_WEIGHT>
708.813

> <EXACT_MASS>
708.34827715

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
73.86886400233769

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-6-hydroxy-N-[(1S)-1-{[(3S,7S,9R,13S,16S,19S)-15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0^{7,11}]docos-14-en-3-yl]-C-hydroxycarbonimidoyl}-2-phenylethyl]hexa-2,4-dienimidic acid

> <JCHEM_LOGP>
1.6287981368744493

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.548188570286261

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6345236748401493

> <JCHEM_PKA_STRONGEST_BASIC>
2.2801375289292056

> <JCHEM_POLAR_SURFACE_AREA>
205.23

> <JCHEM_REFRACTIVITY>
187.82470000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-6-hydroxy-N-[(1S)-1-{[(3S,7S,9R,13S,16S,19S)-15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0^{7,11}]docos-14-en-3-yl]-C-hydroxycarbonimidoyl}-2-phenylethyl]hexa-2,4-dienimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      10.122   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.455   3.850   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      12.789   4.620   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      14.123   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.123   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.456   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.456   6.160   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      16.790   3.850   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      18.124   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.790   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.456   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      18.124   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.588   2.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.494   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.588  -0.476   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      18.124   0.000   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      16.790  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.790  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.456   0.000   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      15.456  -1.540   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      14.123  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.789  -1.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.123  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.789  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.789  -6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.123  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.123  -8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.789  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.455  -8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.455  -6.930   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      15.456  -4.620   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      16.790  -3.850   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.695  -2.604   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      18.124  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.124  -6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.457  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.457  -8.470   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.791  -9.240   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      22.125  -8.470   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.123  -0.770   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.789   0.000   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.455  -2.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.657  -0.476   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.752   0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.212   0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.657   2.016   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      10.122   1.540   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      11.455   2.310   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.789   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   40                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   23   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   19   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   44   50                                                  
CONECT   50   49    2   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₈N₆O₉

Average Mass

708.8130 Da

Monoisotopic Mass

708.34828 Da

IUPAC Name

(2E,4E)-6-hydroxy-N-[(1S)-1-{[(3S,7S,9R,13S,16S,19S)-15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0^{7,11}]docos-14-en-3-yl]-C-hydroxycarbonimidoyl}-2-phenylethyl]hexa-2,4-dienimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@@H]2N(C1)C(=O)[C@H](C)N=C(O)[C@H](C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](COC2=O)N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)\C=C\C=C\CO

InChI Identifier

InChI=1S/C36H48N6O9/c1-22-18-29-36(50)51-21-27(39-32(46)26(19-25-12-7-5-8-13-25)38-30(44)15-9-6-10-17-43)34(48)41-16-11-14-28(41)35(49)40(4)24(3)31(45)37-23(2)33(47)42(29)20-22/h5-10,12-13,15,22-24,26-29,43H,11,14,16-21H2,1-4H3,(H,37,45)(H,38,44)(H,39,46)/b10-6+,15-9+/t22-,23+,24+,26+,27+,28+,29+/m1/s1

InChI Key

ULTZGOUFEVWKKB-XGGQSHOLSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces hawaiiensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Phenylalanine or derivatives
Macrolide lactam
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid ester
Alpha-amino acid amide
Amphetamine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Fatty acyl
Fatty amide
Benzenoid
N-acyl-amine
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organooxygen compound
Organonitrogen compound
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	1.63	ChemAxon
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	2.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	205.23 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	187.82 m³·mol⁻¹	ChemAxon
Polarizability	73.87 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58121707

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101888488

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,4e)-6-hydroxy-n-[(1s)-1-{[(3s,7s,9r,13s,16s,19s)-15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl]-c-hydroxycarbonimidoyl}-2-phenylethyl]hexa-2,4-dienimidic acid (NP0253592)

MOL for NP0253592 ((2e,4e)-6-hydroxy-n-[(1s)-1-{[(3s,7s,9r,13s,16s,19s)-15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl]-c-hydroxycarbonimidoyl}-2-phenylethyl]hexa-2,4-dienimidic acid)

3D MOL for NP0253592 ((2e,4e)-6-hydroxy-n-[(1s)-1-{[(3s,7s,9r,13s,16s,19s)-15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl]-c-hydroxycarbonimidoyl}-2-phenylethyl]hexa-2,4-dienimidic acid)

3D SDF for NP0253592 ((2e,4e)-6-hydroxy-n-[(1s)-1-{[(3s,7s,9r,13s,16s,19s)-15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl]-c-hydroxycarbonimidoyl}-2-phenylethyl]hexa-2,4-dienimidic acid)

3D-SDF for NP0253592 ((2e,4e)-6-hydroxy-n-[(1s)-1-{[(3s,7s,9r,13s,16s,19s)-15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl]-c-hydroxycarbonimidoyl}-2-phenylethyl]hexa-2,4-dienimidic acid)

PDB for NP0253592 ((2e,4e)-6-hydroxy-n-[(1s)-1-{[(3s,7s,9r,13s,16s,19s)-15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl]-c-hydroxycarbonimidoyl}-2-phenylethyl]hexa-2,4-dienimidic acid)

3D PDB for NP0253592 ((2e,4e)-6-hydroxy-n-[(1s)-1-{[(3s,7s,9r,13s,16s,19s)-15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl]-c-hydroxycarbonimidoyl}-2-phenylethyl]hexa-2,4-dienimidic acid)

SMILES for NP0253592 ((2e,4e)-6-hydroxy-n-[(1s)-1-{[(3s,7s,9r,13s,16s,19s)-15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl]-c-hydroxycarbonimidoyl}-2-phenylethyl]hexa-2,4-dienimidic acid)

INCHI for NP0253592 ((2e,4e)-6-hydroxy-n-[(1s)-1-{[(3s,7s,9r,13s,16s,19s)-15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl]-c-hydroxycarbonimidoyl}-2-phenylethyl]hexa-2,4-dienimidic acid)

Structure for NP0253592 ((2e,4e)-6-hydroxy-n-[(1s)-1-{[(3s,7s,9r,13s,16s,19s)-15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl]-c-hydroxycarbonimidoyl}-2-phenylethyl]hexa-2,4-dienimidic acid)

3D Structure for NP0253592 ((2e,4e)-6-hydroxy-n-[(1s)-1-{[(3s,7s,9r,13s,16s,19s)-15-hydroxy-9,13,16,17-tetramethyl-2,6,12,18-tetraoxo-5-oxa-1,11,14,17-tetraazatricyclo[17.3.0.0⁷,¹¹]docos-14-en-3-yl]-c-hydroxycarbonimidoyl}-2-phenylethyl]hexa-2,4-dienimidic acid)