NP-MRD: Showing NP-Card for JBIR-95 (NP0010577)

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Record Information

Version

2.0

Created at

2021-01-05 20:02:53 UTC

Updated at

2021-07-15 17:06:29 UTC

NP-MRD ID

NP0010577

Secondary Accession Numbers

None

Natural Product Identification

Common Name

JBIR-95

Provided By

NPAtlas

Description

JBIR-95 is found in Kibdelosporangium sp. AK-AA56. JBIR-95 was first documented in 2012 (PMID: 22264203). Based on a literature review very few articles have been published on (2S)-2-{[(2R)-2-[(2-{[(2R,3S)-1,3-dihydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutylidene]amino}-3-sulfopropylidene]amino}propylidene]amino}-4-methylpentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxypropylidene]amino}-3-phenylpropanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121333D          

115116  0  0  0  0            999 V2000
  -10.2204   -0.9916    1.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1233   -1.3993    0.8044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8169   -2.2352   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5115   -0.1461    0.2692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5245    0.6330   -0.4038 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0455    1.8394    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6187    2.2694    1.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0899    2.5655   -0.6276 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5392    3.7856    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9202    4.9774   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2841    6.1683    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3080    6.1698    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9669    4.9898    1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5907    3.8016    0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3238   -0.3851   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2555   -1.1666   -0.1195 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9371   -2.7763   -1.4784 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.6566   -2.8893   -2.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -1.1907    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6097   -2.3329    2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -1.3580    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425   -1.8341   -0.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961   -0.9918    0.8690 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -1.1198    0.3157 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5444   -0.0361   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8381    0.0916   -1.2974 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234    1.0254   -2.2878 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.9849    0.0563   -2.3233 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6904   -1.1681   -1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9984    1.4829   -1.5902 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6144    2.6945   -1.1236 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3140   -1.1698    1.4098 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2720   -0.0556    2.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6027   -3.6435    1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993   -2.7927    2.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8036   -0.6187    2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8174   -1.9276    2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8307   -0.1965    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3860   -2.0398    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3361   -3.2572   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1715    0.4423    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9280   -0.5440    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -2.0438   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9743    2.0693   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.7989   -3.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7434    2.5421    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6767   -1.9904    3.5154 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
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M  END

     RDKit          3D

115116  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012121333D          

115116  0  0  0  0            999 V2000
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    1.6767   -1.9904    3.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 60115  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010577

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H55N7O13S/c1-21(2)31(45-29(47)18-26-15-11-8-12-16-26)38(54)44-28(20-60(57,58)59)36(52)42-24(6)35(51)46-32(33(49)22(3)4)37(53)40-19-30(48)41-23(5)34(50)43-27(39(55)56)17-25-13-9-7-10-14-25/h7-16,21-24,27-28,31-33,49H,17-20H2,1-6H3,(H,40,53)(H,41,48)(H,42,52)(H,43,50)(H,44,54)(H,45,47)(H,46,51)(H,55,56)(H,57,58,59)/t23-,24+,27+,28-,31+,32-,33+/m1/s1

> <INCHI_KEY>
LDYZAOFAJYXPFY-LVIJEMCTSA-N

> <FORMULA>
C39H55N7O13S

> <MOLECULAR_WEIGHT>
861.97

> <EXACT_MASS>
861.357856033

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
89.33070880793619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-{2-[(2R,3S)-3-hydroxy-4-methyl-2-[(2S)-2-[(2S)-2-[(2S)-3-methyl-2-(2-phenylacetamido)butanamido]-3-sulfopropanamido]propanamido]pentanamido]acetamido}propanamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
-1.2489384993333332

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.898928891111156

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8901202187995647

> <JCHEM_POLAR_SURFACE_AREA>
315.6

> <JCHEM_REFRACTIVITY>
212.46390000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-{2-[(2R,3S)-3-hydroxy-4-methyl-2-[(2S)-2-[(2S)-2-[(2S)-3-methyl-2-(2-phenylacetamido)butanamido]-3-sulfopropanamido]propanamido]pentanamido]acetamido}propanamido]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115116  0  0  0  0  0  0  0  0999 V2000
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  -11.5392    3.7856    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9202    4.9774   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2841    6.1683    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3080    6.1698    1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6904   -1.1681   -1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6144    2.6945   -1.1236 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.6273    1.5248    0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8373   -0.7833    1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7816    0.5578    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9833    1.6402    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8795    2.9078   -1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2538    2.0395   -2.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3140   -1.1698    1.4098 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2720   -0.0556    2.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002   -2.4810    2.1533 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6027   -3.6435    1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993   -2.7927    2.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8036   -0.6187    2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8174   -1.9276    2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8307   -0.1965    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3860   -2.0398    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3361   -3.2572   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8423   -1.7481   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7642    7.0968    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5697    7.1152    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7767    5.0002    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1069    2.8977    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3724   -1.6011    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556   -0.6541   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993   -2.8684   -1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9964   -3.6584   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2275   -3.6151   -2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -2.1687   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940   -0.3428    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   -2.1778    2.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246   -3.3249    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223   -2.0600    2.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280   -0.5440    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -2.0438   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449   -0.5954   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743    2.0693   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.7989   -3.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3390   -0.5117   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450    0.0998   -3.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962   -1.8895   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1336   -1.7729   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4709   -0.8837   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6492    0.6759   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9365    3.5782   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7434    2.5421    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1565    3.6447    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9712    0.2045    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3831   -1.7482    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7889   -1.5398    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8651    0.6616    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4562    2.5708    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    3.9106   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429   -1.1243    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -0.3069    3.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035   -2.4708    2.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -4.2138    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537   -4.3319    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9658   -3.2442    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -3.6794    3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200   -3.1631    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -1.9904    3.5154 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  1
 18 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 45 53  1  0
 53 54  2  0
 53 55  1  0
 32 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58 60  1  0
 14  9  1  0
 52 47  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  1
  3 65  1  0
  3 66  1  0
  3 67  1  0
  4 68  1  1
  5 69  1  0
  8 70  1  0
  8 71  1  0
 10 72  1  0
 11 73  1  0
 12 74  1  0
 13 75  1  0
 14 76  1  0
 17 77  1  0
 18 78  1  6
 19 79  1  0
 19 80  1  0
 23 81  1  0
 26 82  1  0
 27 83  1  1
 28 84  1  0
 28 85  1  0
 28 86  1  0
 31 87  1  0
 32 88  1  6
 35 89  1  0
 36 90  1  0
 36 91  1  0
 39 92  1  0
 40 93  1  6
 41 94  1  0
 41 95  1  0
 41 96  1  0
 44 97  1  0
 45 98  1  1
 46 99  1  0
 46100  1  0
 48101  1  0
 49102  1  0
 50103  1  0
 51104  1  0
 52105  1  0
 55106  1  0
 56107  1  6
 57108  1  0
 58109  1  1
 59110  1  0
 59111  1  0
 59112  1  0
 60113  1  0
 60114  1  0
 60115  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     -10.220  -0.992   1.812  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.123  -1.399   0.804  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.817  -2.235  -0.222  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.511  -0.146   0.269  0.00  0.00           C+0
HETATM    5  N   UNK     0      -9.524   0.633  -0.404  0.00  0.00           N+0
HETATM    6  C   UNK     0     -10.046   1.839   0.134  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.619   2.269   1.233  0.00  0.00           O+0
HETATM    8  C   UNK     0     -11.090   2.566  -0.628  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.539   3.786   0.053  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.920   4.977  -0.211  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.284   6.168   0.388  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.308   6.170   1.289  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.967   4.990   1.591  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.591   3.802   0.980  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.324  -0.385  -0.567  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.256   0.130  -1.720  0.00  0.00           O+0
HETATM   17  N   UNK     0      -6.255  -1.167  -0.120  0.00  0.00           N+0
HETATM   18  C   UNK     0      -5.014  -1.472  -0.769  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.937  -2.776  -1.478  0.00  0.00           C+0
HETATM   20  S   UNK     0      -6.053  -2.978  -2.815  0.00  0.00           S+0
HETATM   21  O   UNK     0      -5.778  -4.334  -3.462  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.686  -1.955  -3.878  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.657  -2.889  -2.431  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.893  -1.191   0.160  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.160  -0.537   1.199  0.00  0.00           O+0
HETATM   26  N   UNK     0      -2.569  -1.613  -0.062  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.540  -1.262   0.899  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.610  -2.333   2.045  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.228  -1.358   0.296  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.143  -1.834  -0.909  0.00  0.00           O+0
HETATM   31  N   UNK     0       0.996  -0.992   0.869  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.308  -1.120   0.316  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.544  -0.036  -0.694  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.650   0.755  -1.027  0.00  0.00           O+0
HETATM   35  N   UNK     0       3.838   0.092  -1.297  0.00  0.00           N+0
HETATM   36  C   UNK     0       4.223   1.025  -2.288  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.659   0.917  -2.602  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.090   1.627  -3.554  0.00  0.00           O+0
HETATM   39  N   UNK     0       6.584   0.112  -1.941  0.00  0.00           N+0
HETATM   40  C   UNK     0       7.985   0.056  -2.323  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.690  -1.168  -1.857  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.633   1.295  -1.793  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.839   2.253  -1.515  0.00  0.00           O+0
HETATM   44  N   UNK     0       9.998   1.483  -1.590  0.00  0.00           N+0
HETATM   45  C   UNK     0      10.614   2.695  -1.124  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.783   2.650   0.395  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.627   1.525   0.768  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.054   0.279   1.031  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.837  -0.783   1.399  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.233  -0.669   1.524  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.782   0.558   1.261  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.983   1.640   0.888  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.880   2.908  -1.825  0.00  0.00           C+0
HETATM   54  O   UNK     0      12.254   2.039  -2.683  0.00  0.00           O+0
HETATM   55  O   UNK     0      12.724   4.000  -1.638  0.00  0.00           O+0
HETATM   56  C   UNK     0       3.314  -1.170   1.410  0.00  0.00           C+0
HETATM   57  O   UNK     0       3.272  -0.056   2.229  0.00  0.00           O+0
HETATM   58  C   UNK     0       3.300  -2.481   2.153  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.603  -3.644   1.219  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.999  -2.793   2.826  0.00  0.00           C+0
HETATM   61  H   UNK     0      -9.804  -0.619   2.749  0.00  0.00           H+0
HETATM   62  H   UNK     0     -10.817  -1.928   2.023  0.00  0.00           H+0
HETATM   63  H   UNK     0     -10.831  -0.197   1.351  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.386  -2.040   1.323  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.336  -3.257  -0.308  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.842  -1.748  -1.219  0.00  0.00           H+0
HETATM   67  H   UNK     0     -10.866  -2.455   0.109  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.172   0.442   1.196  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.867   0.276  -1.317  0.00  0.00           H+0
HETATM   70  H   UNK     0     -10.633   2.856  -1.607  0.00  0.00           H+0
HETATM   71  H   UNK     0     -11.913   1.841  -0.833  0.00  0.00           H+0
HETATM   72  H   UNK     0     -10.103   5.017  -0.918  0.00  0.00           H+0
HETATM   73  H   UNK     0     -10.764   7.097   0.149  0.00  0.00           H+0
HETATM   74  H   UNK     0     -12.570   7.115   1.738  0.00  0.00           H+0
HETATM   75  H   UNK     0     -13.777   5.000   2.310  0.00  0.00           H+0
HETATM   76  H   UNK     0     -13.107   2.898   1.222  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.372  -1.601   0.849  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.956  -0.654  -1.591  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.899  -2.868  -1.909  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.996  -3.658  -0.774  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.227  -3.615  -2.787  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.325  -2.169  -0.895  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.794  -0.343   1.456  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.590  -2.178   2.513  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.425  -3.325   1.635  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.822  -2.060   2.776  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.928  -0.544   1.842  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.383  -2.044  -0.340  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.545  -0.595  -0.963  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.974   2.069  -1.959  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.645   0.799  -3.228  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.339  -0.512  -1.110  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.045   0.100  -3.451  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.996  -1.890  -1.338  0.00  0.00           H+0
HETATM   95  H   UNK     0       9.134  -1.773  -2.679  0.00  0.00           H+0
HETATM   96  H   UNK     0       9.471  -0.884  -1.118  0.00  0.00           H+0
HETATM   97  H   UNK     0      10.649   0.676  -1.790  0.00  0.00           H+0
HETATM   98  H   UNK     0       9.937   3.578  -1.277  0.00  0.00           H+0
HETATM   99  H   UNK     0       9.743   2.542   0.837  0.00  0.00           H+0
HETATM  100  H   UNK     0      11.156   3.645   0.753  0.00  0.00           H+0
HETATM  101  H   UNK     0       9.971   0.205   0.932  0.00  0.00           H+0
HETATM  102  H   UNK     0      11.383  -1.748   1.607  0.00  0.00           H+0
HETATM  103  H   UNK     0      13.789  -1.540   1.818  0.00  0.00           H+0
HETATM  104  H   UNK     0      14.865   0.662   1.355  0.00  0.00           H+0
HETATM  105  H   UNK     0      13.456   2.571   0.697  0.00  0.00           H+0
HETATM  106  H   UNK     0      13.684   3.911  -1.924  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.343  -1.124   0.938  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.949  -0.307   3.157  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.104  -2.471   2.904  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.659  -4.214   0.980  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.354  -4.332   1.598  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.966  -3.244   0.234  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.193  -3.679   3.509  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.220  -3.163   2.142  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.677  -1.990   3.515  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3    4   64                                             
CONECT    3    2   65   66   67                                             
CONECT    4    2    5   15   68                                             
CONECT    5    4    6   69                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   70   71                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11   72                                                  
CONECT   11   10   12   73                                                  
CONECT   12   11   13   74                                                  
CONECT   13   12   14   75                                                  
CONECT   14   13    9   76                                                  
CONECT   15    4   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   77                                                  
CONECT   18   17   19   24   78                                             
CONECT   19   18   20   79   80                                             
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   81                                                       
CONECT   24   18   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   82                                                  
CONECT   27   26   28   29   83                                             
CONECT   28   27   84   85   86                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   87                                                  
CONECT   32   31   33   56   88                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   89                                                  
CONECT   36   35   37   90   91                                             
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   92                                                  
CONECT   40   39   41   42   93                                             
CONECT   41   40   94   95   96                                             
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   97                                                  
CONECT   45   44   46   53   98                                             
CONECT   46   45   47   99  100                                             
CONECT   47   46   48   52                                                  
CONECT   48   47   49  101                                                  
CONECT   49   48   50  102                                                  
CONECT   50   49   51  103                                                  
CONECT   51   50   52  104                                                  
CONECT   52   51   47  105                                                  
CONECT   53   45   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53  106                                                       
CONECT   56   32   57   58  107                                             
CONECT   57   56  108                                                       
CONECT   58   56   59   60  109                                             
CONECT   59   58  110  111  112                                             
CONECT   60   58  113  114  115                                             
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    2                                                            
CONECT   65    3                                                            
CONECT   66    3                                                            
CONECT   67    3                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    8                                                            
CONECT   71    8                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   17                                                            
CONECT   78   18                                                            
CONECT   79   19                                                            
CONECT   80   19                                                            
CONECT   81   23                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   28                                                            
CONECT   86   28                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   36                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   44                                                            
CONECT   98   45                                                            
CONECT   99   46                                                            
CONECT  100   46                                                            
CONECT  101   48                                                            
CONECT  102   49                                                            
CONECT  103   50                                                            
CONECT  104   51                                                            
CONECT  105   52                                                            
CONECT  106   55                                                            
CONECT  107   56                                                            
CONECT  108   57                                                            
CONECT  109   58                                                            
CONECT  110   59                                                            
CONECT  111   59                                                            
CONECT  112   59                                                            
CONECT  113   60                                                            
CONECT  114   60                                                            
CONECT  115   60                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  232    0
END

RDKit          3D

115116  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2R)-2-[(2-{[(2R,3S)-1,3-dihydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutylidene]amino}-3-sulfopropylidene]amino}propylidene]amino}-4-methylpentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxypropylidene]amino}-3-phenylpropanoate	Generator
(2S)-2-{[(2R)-2-[(2-{[(2R,3S)-1,3-dihydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutylidene]amino}-3-sulphopropylidene]amino}propylidene]amino}-4-methylpentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxypropylidene]amino}-3-phenylpropanoate	Generator
(2S)-2-{[(2R)-2-[(2-{[(2R,3S)-1,3-dihydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutylidene]amino}-3-sulphopropylidene]amino}propylidene]amino}-4-methylpentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxypropylidene]amino}-3-phenylpropanoic acid	Generator

Chemical Formula

C₃₉H₅₅N₇O₁₃S

Average Mass

861.9700 Da

Monoisotopic Mass

861.35786 Da

IUPAC Name

(2S)-2-[(2R)-2-{2-[(2R,3S)-3-hydroxy-4-methyl-2-[(2S)-2-[(2S)-2-[(2S)-3-methyl-2-(2-phenylacetamido)butanamido]-3-sulfopropanamido]propanamido]pentanamido]acetamido}propanamido]-3-phenylpropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](CS(O)(=O)=O)NC(=O)[C@@H](NC(=O)CC1=CC=CC=C1)C(C)C)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C39H55N7O13S/c1-21(2)31(45-29(47)18-26-15-11-8-12-16-26)38(54)44-28(20-60(57,58)59)36(52)42-24(6)35(51)46-32(33(49)22(3)4)37(53)40-19-30(48)41-23(5)34(50)43-27(39(55)56)17-25-13-9-7-10-14-25/h7-16,21-24,27-28,31-33,49H,17-20H2,1-6H3,(H,40,53)(H,41,48)(H,42,52)(H,43,50)(H,44,54)(H,45,47)(H,46,51)(H,55,56)(H,57,58,59)/t23-,24+,27+,28-,31+,32-,33+/m1/s1

InChI Key

LDYZAOFAJYXPFY-LVIJEMCTSA-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
Kibdelosporangium sp. AK-AA56	NPAtlas	22264203

Chemical Taxonomy

Classification

Not classified

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	0.94	ALOGPS
logP	-1.2	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	-0.89	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	315.6 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	212.46 m³·mol⁻¹	ChemAxon
Polarizability	89.33 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

NPA000864

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441876

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57331969

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Izumikawa M, Takagi M, Shin-Ya K: JBIR-78 and JBIR-95: phenylacetylated peptides isolated from Kibdelosporangium sp. AK-AA56. J Nat Prod. 2012 Feb 24;75(2):280-4. doi: 10.1021/np2008279. Epub 2012 Jan 20. [PubMed:22264203 ]

Showing NP-Card for JBIR-95 (NP0010577)

MOL for NP0010577 (JBIR-95)

3D MOL for NP0010577 (JBIR-95)

3D SDF for NP0010577 (JBIR-95)

3D-SDF for NP0010577 (JBIR-95)

PDB for NP0010577 (JBIR-95)

3D PDB for NP0010577 (JBIR-95)

SMILES for NP0010577 (JBIR-95)

INCHI for NP0010577 (JBIR-95)

Structure for NP0010577 (JBIR-95)

3D Structure for NP0010577 (JBIR-95)