NP-MRD: Showing NP-Card for JBIR-96 (NP0009934)

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Record Information

Version

2.0

Created at

2021-01-05 19:37:25 UTC

Updated at

2021-07-15 17:04:40 UTC

NP-MRD ID

NP0009934

Secondary Accession Numbers

None

Natural Product Identification

Common Name

JBIR-96

Provided By

NPAtlas

Description

JBIR-96, also known as jbir-96 peptide, belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. JBIR-96 is found in Streptomyces sp. RI051-SDHV6. JBIR-96 was first documented in 2011 (PMID: 21491925). Based on a literature review very few articles have been published on JBIR-96.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120353D          

 83 84  0  0  0  0            999 V2000
    4.1235   -1.1071   -3.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397   -1.7565   -2.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.9239   -1.2756   -1.2170 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5134   -1.9980   -0.1052 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238   -1.3242    0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289   -0.0624    0.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330   -2.0368    2.0867 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5107   -1.0824    2.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662   -0.3992    3.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4379    0.5057    4.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975    0.6962    4.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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    4.6397   -1.7565   -2.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.2649   -2.0007    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7830   -0.8177   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028    0.7992   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4819    0.5313   -2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2787    1.7503   -2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5541    0.1629   -3.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2515   -1.1373   -3.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0942    1.6633    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3082    0.0597    2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2528    1.4056    3.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866    2.8578    3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2316    2.6312    2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    1.5874    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471    2.2025    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143    3.3307    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    2.7449   -0.1545 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  6
 18 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 31 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 14  9  1  0
 43 27  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  6
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  1
  5 53  1  0
  8 54  1  0
  8 55  1  0
 10 56  1  0
 11 57  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  0
 17 61  1  0
 18 62  1  6
 19 63  1  0
 19 64  1  0
 23 65  1  0
 26 66  1  0
 27 67  1  1
 30 68  1  0
 31 69  1  6
 32 70  1  1
 33 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 37 75  1  0
 38 76  1  0
 38 77  1  0
 39 78  1  0
 39 79  1  0
 43 80  1  1
 44 81  1  0
 44 82  1  0
 44 83  1  0
M  END


  Mrv1652307012120353D          

 83 84  0  0  0  0            999 V2000
    4.1235   -1.1071   -3.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397   -1.7565   -2.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0979   -1.3592   -2.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239   -1.2756   -1.2170 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5134   -1.9980   -0.1052 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238   -1.3242    0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289   -0.0624    0.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330   -2.0368    2.0867 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5107   -1.0824    2.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662   -0.3992    3.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4379    0.5057    4.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975    0.6962    4.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5426    0.0183    3.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8647   -0.8726    2.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -1.5512   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -2.7244   -0.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389   -0.5641   -1.6310 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -0.6503   -1.7438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5037   -0.1410   -2.9697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2611    1.5324   -3.3831 S   0  0  2  0  0  6  0  0  0  0  0  0
    1.1771    1.8691   -3.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670    2.4879   -2.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167    1.8223   -4.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   -0.3842   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -0.2500    0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -0.2908   -0.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -0.0800    0.9321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8796   -0.7032    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989   -1.1575    2.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038   -0.9279    0.3787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8839   -0.1557   -0.3972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3479    0.1401   -1.8088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4883    0.7046   -2.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1387   -1.1432   -2.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5311    1.0334    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5769    2.0150   -0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0893    1.2857    1.4114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5117    1.1173    2.7319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3377    2.0478    2.9648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1201    1.3954    3.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092    0.8986    4.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668    1.2644    2.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290    1.3252    1.4821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0535    2.4027    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -1.7848   -4.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134   -1.1237   -3.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869   -0.1338   -3.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464   -2.8466   -2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253   -1.5086   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6624   -1.9731   -3.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1478   -0.2870   -2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -0.1994   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400   -3.0548   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694   -2.7968    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198   -2.5799    2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051   -0.5077    4.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480    1.0318    5.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2587    1.4174    5.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6088    0.1835    3.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795   -1.4094    2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    0.4015   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -1.8149   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -0.3112   -2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -0.8092   -3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    2.7435   -5.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -0.3785   -1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049   -0.5940    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2649   -2.0007    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7830   -0.8177   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028    0.7992   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4819    0.5313   -2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2787    1.7503   -2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5541    0.1629   -3.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2515   -1.1373   -3.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0942    1.6633    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3082    0.0597    2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2528    1.4056    3.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866    2.8578    3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2316    2.6312    2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    1.5874    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471    2.2025    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143    3.3307    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    2.7449   -0.1545 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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  6  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 14  9  1  0  0  0  0
 43 27  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  6  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4 52  1  1  0  0  0
  5 53  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
 10 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  0  0  0  0
 13 59  1  0  0  0  0
 14 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  6  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 23 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  1  0  0  0
 30 68  1  0  0  0  0
 31 69  1  6  0  0  0
 32 70  1  1  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 43 80  1  1  0  0  0
 44 81  1  0  0  0  0
 44 82  1  0  0  0  0
 44 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009934

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[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])C(=O)C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[S](=O)(=O)O[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])N([H])C1=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H39N5O11S/c1-14(2)21(30-19(34)12-17-8-6-5-7-9-17)26(38)29-18(13-44(40,41)42)24(36)32-23-16(4)43-20(35)10-11-28-25(37)22(15(3)33)31-27(23)39/h5-9,14-16,18,21-23,33H,10-13H2,1-4H3,(H,28,37)(H,29,38)(H,30,34)(H,31,39)(H,32,36)(H,40,41,42)/t15-,16+,18+,21-,22+,23-/m0/s1

> <INCHI_KEY>
IGQWJTOITVEYBJ-GMYCQRIPSA-N

> <FORMULA>
C27H39N5O11S

> <MOLECULAR_WEIGHT>
641.69

> <EXACT_MASS>
641.23667827

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
63.289552923585916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2R,3S,6R)-6-[(1S)-1-hydroxyethyl]-2-methyl-4,7,11-trioxo-1-oxa-5,8-diazacycloundecan-3-yl]carbamoyl}-2-[(2S)-3-methyl-2-(2-phenylacetamido)butanamido]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-3.4580762966015923

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.270797335176194

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9838605196514161

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9371061740868916

> <JCHEM_POLAR_SURFACE_AREA>
246.39999999999998

> <JCHEM_REFRACTIVITY>
151.4242

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
jbir-96

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 84  0  0  0  0  0  0  0  0999 V2000
    4.1235   -1.1071   -3.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397   -1.7565   -2.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0979   -1.3592   -2.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239   -1.2756   -1.2170 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5134   -1.9980   -0.1052 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238   -1.3242    0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289   -0.0624    0.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330   -2.0368    2.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -1.0824    2.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662   -0.3992    3.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4379    0.5057    4.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975    0.6962    4.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5426    0.0183    3.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8647   -0.8726    2.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -1.5512   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -2.7244   -0.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389   -0.5641   -1.6310 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -0.6503   -1.7438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5037   -0.1410   -2.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611    1.5324   -3.3831 S   0  0  2  0  0  6  0  0  0  0  0  0
    1.1771    1.8691   -3.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670    2.4879   -2.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167    1.8223   -4.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   -0.3842   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -0.2500    0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -0.2908   -0.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -0.0800    0.9321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8796   -0.7032    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989   -1.1575    2.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038   -0.9279    0.3787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8839   -0.1557   -0.3972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3479    0.1401   -1.8088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4883    0.7046   -2.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1387   -1.1432   -2.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5311    1.0334    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5769    2.0150   -0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0893    1.2857    1.4114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5117    1.1173    2.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3377    2.0478    2.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201    1.3954    3.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092    0.8986    4.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668    1.2644    2.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290    1.3252    1.4821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0535    2.4027    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -1.7848   -4.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134   -1.1237   -3.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869   -0.1338   -3.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464   -2.8466   -2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253   -1.5086   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6624   -1.9731   -3.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1478   -0.2870   -2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -0.1994   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400   -3.0548   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694   -2.7968    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198   -2.5799    2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051   -0.5077    4.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480    1.0318    5.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2587    1.4174    5.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6088    0.1835    3.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795   -1.4094    2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    0.4015   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -1.8149   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -0.3112   -2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -0.8092   -3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    2.7435   -5.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -0.3785   -1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049   -0.5940    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2649   -2.0007    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7830   -0.8177   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028    0.7992   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4819    0.5313   -2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2787    1.7503   -2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5541    0.1629   -3.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2515   -1.1373   -3.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0942    1.6633    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3082    0.0597    2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2528    1.4056    3.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866    2.8578    3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2316    2.6312    2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    1.5874    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471    2.2025    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143    3.3307    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    2.7449   -0.1545 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  6
 18 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 31 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 14  9  1  0
 43 27  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  6
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  1
  5 53  1  0
  8 54  1  0
  8 55  1  0
 10 56  1  0
 11 57  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  0
 17 61  1  0
 18 62  1  6
 19 63  1  0
 19 64  1  0
 23 65  1  0
 26 66  1  0
 27 67  1  1
 30 68  1  0
 31 69  1  6
 32 70  1  1
 33 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 37 75  1  0
 38 76  1  0
 38 77  1  0
 39 78  1  0
 39 79  1  0
 43 80  1  1
 44 81  1  0
 44 82  1  0
 44 83  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       4.123  -1.107  -3.725  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.640  -1.757  -2.462  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.098  -1.359  -2.347  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.924  -1.276  -1.217  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.513  -1.998  -0.105  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.224  -1.324   0.928  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.329  -0.062   0.837  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.833  -2.037   2.087  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.511  -1.082   2.985  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.766  -0.399   3.921  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.438   0.506   4.750  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.798   0.696   4.624  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.543   0.018   3.694  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.865  -0.873   2.882  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.471  -1.551  -1.276  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.102  -2.724  -0.989  0.00  0.00           O+0
HETATM   17  N   UNK     0       1.539  -0.564  -1.631  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.125  -0.650  -1.744  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.504  -0.141  -2.970  0.00  0.00           C+0
HETATM   20  S   UNK     0      -0.261   1.532  -3.383  0.00  0.00           S+0
HETATM   21  O   UNK     0       1.177   1.869  -3.665  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.767   2.488  -2.371  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.117   1.822  -4.828  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.569  -0.384  -0.453  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.198  -0.250   0.556  0.00  0.00           O+0
HETATM   26  N   UNK     0      -1.972  -0.291  -0.338  0.00  0.00           N+0
HETATM   27  C   UNK     0      -2.584  -0.080   0.932  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.880  -0.703   1.155  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.999  -1.157   2.376  0.00  0.00           O+0
HETATM   30  N   UNK     0      -5.004  -0.928   0.379  0.00  0.00           N+0
HETATM   31  C   UNK     0      -5.884  -0.156  -0.397  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.348   0.140  -1.809  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.488   0.705  -2.671  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.139  -1.143  -2.361  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.531   1.033   0.172  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.577   2.015  -0.662  0.00  0.00           O+0
HETATM   37  N   UNK     0      -7.089   1.286   1.411  0.00  0.00           N+0
HETATM   38  C   UNK     0      -6.512   1.117   2.732  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.338   2.048   2.965  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.120   1.395   3.438  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.209   0.899   4.628  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.967   1.264   2.793  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.529   1.325   1.482  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.054   2.403   0.620  0.00  0.00           C+0
HETATM   45  H   UNK     0       4.452  -1.785  -4.567  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.013  -1.124  -3.774  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.587  -0.134  -3.913  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.546  -2.847  -2.579  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.425  -1.509  -1.315  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.662  -1.973  -3.101  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.148  -0.287  -2.664  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.118  -0.199  -1.049  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.440  -3.055  -0.015  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.569  -2.797   1.766  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.020  -2.580   2.613  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.705  -0.508   4.063  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.848   1.032   5.474  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.259   1.417   5.300  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.609   0.184   3.615  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.479  -1.409   2.142  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.940   0.402  -1.851  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.045  -1.815  -1.816  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.615  -0.311  -2.906  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.194  -0.809  -3.812  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.002   2.744  -5.142  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.592  -0.379  -1.161  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.805  -0.594   1.639  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.265  -2.001   0.380  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.783  -0.818  -0.703  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.503   0.799  -1.839  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.482   0.531  -2.215  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.279   1.750  -2.954  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.554   0.163  -3.660  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.252  -1.137  -3.334  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.094   1.663   1.429  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.308   0.060   2.968  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.253   1.406   3.541  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.587   2.858   3.724  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.232   2.631   2.021  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.400   1.587   1.598  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.947   2.203   0.040  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.114   3.331   1.269  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.291   2.745  -0.155  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3    4   48                                             
CONECT    3    2   49   50   51                                             
CONECT    4    2    5   15   52                                             
CONECT    5    4    6   53                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   54   55                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11   56                                                  
CONECT   11   10   12   57                                                  
CONECT   12   11   13   58                                                  
CONECT   13   12   14   59                                                  
CONECT   14   13    9   60                                                  
CONECT   15    4   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   61                                                  
CONECT   18   17   19   24   62                                             
CONECT   19   18   20   63   64                                             
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   65                                                       
CONECT   24   18   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   66                                                  
CONECT   27   26   28   43   67                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   68                                                  
CONECT   31   30   32   35   69                                             
CONECT   32   31   33   34   70                                             
CONECT   33   32   71   72   73                                             
CONECT   34   32   74                                                       
CONECT   35   31   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   75                                                  
CONECT   38   37   39   76   77                                             
CONECT   39   38   40   78   79                                             
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   27   80                                             
CONECT   44   43   81   82   83                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   23                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   38                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   43                                                            
CONECT   81   44                                                            
CONECT   82   44                                                            
CONECT   83   44                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  168    0
END

RDKit          3D

83 84  0  0  0  0  0  0  0  0999 V2000
    4.1235   -1.1071   -3.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397   -1.7565   -2.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0979   -1.3592   -2.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239   -1.2756   -1.2170 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.2238   -1.3242    0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289   -0.0624    0.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5107   -1.0824    2.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662   -0.3992    3.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4379    0.5057    4.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975    0.6962    4.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4712   -1.5512   -1.2764 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
JBIR-96 peptide	MeSH
(2S)-N-[(1S)-1-{[(2R,3S,6R)-4,7-dihydroxy-6-[(1S)-1-hydroxyethyl]-2-methyl-11-oxo-1-oxa-5,8-diazacycloundeca-4,7-dien-3-yl]-C-hydroxycarbonimidoyl}-2-sulfoethyl]-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidate	Generator
(2S)-N-[(1S)-1-{[(2R,3S,6R)-4,7-dihydroxy-6-[(1S)-1-hydroxyethyl]-2-methyl-11-oxo-1-oxa-5,8-diazacycloundeca-4,7-dien-3-yl]-C-hydroxycarbonimidoyl}-2-sulphoethyl]-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidate	Generator
(2S)-N-[(1S)-1-{[(2R,3S,6R)-4,7-dihydroxy-6-[(1S)-1-hydroxyethyl]-2-methyl-11-oxo-1-oxa-5,8-diazacycloundeca-4,7-dien-3-yl]-C-hydroxycarbonimidoyl}-2-sulphoethyl]-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid	Generator

Chemical Formula

C₂₇H₃₉N₅O₁₁S

Average Mass

641.6900 Da

Monoisotopic Mass

641.23668 Da

IUPAC Name

(2S)-2-{[(2R,3S,6R)-6-[(1S)-1-hydroxyethyl]-2-methyl-4,7,11-trioxo-1-oxa-5,8-diazacycloundecan-3-yl]carbamoyl}-2-[(2S)-3-methyl-2-(2-phenylacetamido)butanamido]ethane-1-sulfonic acid

Traditional Name

jbir-96

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](NC(=O)CC1=CC=CC=C1)C(=O)N[C@H](CS(O)(=O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)CCNC(=O)[C@H](NC1=O)[C@H](C)O

InChI Identifier

InChI=1S/C27H39N5O11S/c1-14(2)21(30-19(34)12-17-8-6-5-7-9-17)26(38)29-18(13-44(40,41)42)24(36)32-23-16(4)43-20(35)10-11-28-25(37)22(15(3)33)31-27(23)39/h5-9,14-16,18,21-23,33H,10-13H2,1-4H3,(H,28,37)(H,29,38)(H,30,34)(H,31,39)(H,32,36)(H,40,41,42)/t15-,16+,18+,21-,22+,23-/m0/s1

InChI Key

IGQWJTOITVEYBJ-GMYCQRIPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp. RI051-SDHV6	NPAtlas	21491925

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Alpha-oligopeptide
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Phenylacetamide
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Benzenoid
Fatty acyl
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Alkanesulfonic acid
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Lactone
Lactam
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organosulfur compound
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organonitrogen compound
Organopnictogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

peptide (CHEBI:68117 )

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	-0.87	ALOGPS
logP	-3.5	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-0.98	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	246.4 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	151.42 m³·mol⁻¹	ChemAxon
Polarizability	63.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014185

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35518150

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53356219

PDB ID

Not Available

ChEBI ID

68117

Good Scents ID

Not Available

References

General References

Ueda JY, Izumikawa M, Kozone I, Yamamura H, Hayakawa M, Takagi M, Shin-ya K: A phenylacetylated peptide, JBIR-96, isolated from Streptomyces sp. RI051-SDHV6. J Nat Prod. 2011 May 27;74(5):1344-7. doi: 10.1021/np200054s. Epub 2011 Apr 14. [PubMed:21491925 ]

Showing NP-Card for JBIR-96 (NP0009934)

MOL for NP0009934 (JBIR-96)

3D MOL for NP0009934 (JBIR-96)

3D SDF for NP0009934 (JBIR-96)

3D-SDF for NP0009934 (JBIR-96)

PDB for NP0009934 (JBIR-96)

3D PDB for NP0009934 (JBIR-96)

SMILES for NP0009934 (JBIR-96)

INCHI for NP0009934 (JBIR-96)

Structure for NP0009934 (JBIR-96)

3D Structure for NP0009934 (JBIR-96)