NP-MRD: Showing NP-Card for Bacillopeptin B (NP0022199)

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Record Information

Version

2.0

Created at

2021-01-06 07:25:16 UTC

Updated at

2021-07-15 17:38:23 UTC

NP-MRD ID

NP0022199

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bacillopeptin B

Provided By

NPAtlas

Description

Baciliopeptin B 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. Bacillopeptin B is found in Bacillus and Bacillus subtilis FR-2 . Based on a literature review very few articles have been published on Baciliopeptin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108043D          

147148  0  0  0  0            999 V2000
   12.5104    0.2554    2.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6774    0.7667    1.5985 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4307    1.8549    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3337    1.1881    2.0866 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4398    1.7148    1.0011 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2079    0.6759   -0.0544 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3146    1.1721   -1.1598 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0537    0.1585   -2.2324 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3945   -1.0876   -1.7443 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0245   -0.7420   -1.0802 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.1366   -2.0549    0.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8658   -1.4874   -0.4316 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

147148  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042108043D          

147148  0  0  0  0            999 V2000
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 30113  1  0  0  0  0
 32114  1  0  0  0  0
 33115  1  0  0  0  0
 34116  1  0  0  0  0
 37117  1  0  0  0  0
 38118  1  6  0  0  0
 39119  1  0  0  0  0
 39120  1  0  0  0  0
 41121  1  0  0  0  0
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 46124  1  6  0  0  0
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 48127  1  0  0  0  0
 51128  1  0  0  0  0
 52129  1  6  0  0  0
 53130  1  0  0  0  0
 53131  1  0  0  0  0
 54132  1  0  0  0  0
 54133  1  0  0  0  0
 57134  1  0  0  0  0
 60135  1  0  0  0  0
 61136  1  6  0  0  0
 62137  1  0  0  0  0
 62138  1  0  0  0  0
 63139  1  0  0  0  0
 66140  1  0  0  0  0
 67141  1  6  0  0  0
 68142  1  6  0  0  0
 69143  1  0  0  0  0
 69144  1  0  0  0  0
 69145  1  0  0  0  0
 70146  1  0  0  0  0
 73147  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022199

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H74N10O16/c1-25(2)11-9-7-5-4-6-8-10-12-28-20-38(64)51-32(21-36(48)62)43(69)53-31(19-27-13-15-29(61)16-14-27)42(68)54-33(22-37(49)63)44(70)56-34(23-58)45(71)52-30(17-18-39(65)66)41(67)55-35(24-59)46(72)57-40(26(3)60)47(73)50-28/h13-16,25-26,28,30-35,40,58-61H,4-12,17-24H2,1-3H3,(H2,48,62)(H2,49,63)(H,50,73)(H,51,64)(H,52,71)(H,53,69)(H,54,68)(H,55,67)(H,56,70)(H,57,72)(H,65,66)/t26-,28+,30+,31-,32+,33-,34+,35-,40+/m1/s1

> <INCHI_KEY>
GVLISDGZEVBRHD-DMKJRJMVSA-N

> <FORMULA>
C47H74N10O16

> <MOLECULAR_WEIGHT>
1035.163

> <EXACT_MASS>
1034.528426343

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
106.37773634317796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,6R,9S,12S,15R,18R,21S,25S)-15,21-bis(carbamoylmethyl)-3-[(1R)-1-hydroxyethyl]-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]propanoic acid

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-4.018722565333333

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.49376415169612

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.878132094281905

> <JCHEM_PKA_STRONGEST_BASIC>
-5.95833158675923

> <JCHEM_POLAR_SURFACE_AREA>
437.19999999999993

> <JCHEM_REFRACTIVITY>
255.64050000000023

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6R,9S,12S,15R,18R,21S,25S)-15,21-bis(carbamoylmethyl)-3-[(1R)-1-hydroxyethyl]-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

147148  0  0  0  0  0  0  0  0999 V2000
   12.5104    0.2554    2.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6774    0.7667    1.5985 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4307    1.8549    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3337    1.1881    2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4398    1.7148    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2079    0.6759   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3146    1.1721   -1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537    0.1585   -2.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3945   -1.0876   -1.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0245   -0.7420   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913   -2.0149   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366   -2.0549    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658   -1.4874   -0.4316 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9566   -0.0030   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905    0.5797   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598    0.5865   -2.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957    1.1386   -1.7872 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    2.1243   -0.8297 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0304    3.3397   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322    3.1016   -2.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    4.1298   -3.4761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765    1.9718   -2.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201    1.5418    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    0.7901    0.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910    1.6457   -0.0416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626    2.6365    0.3065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5384    3.8910    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287    4.7651    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602    5.6340    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3416    6.4450    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9388    6.4053    1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0393    7.2248    2.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4258    5.5464    2.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371    4.7375    2.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440    1.9890    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    1.5571    2.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3064    1.8329    1.0437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9916    1.5138   -0.1933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5568    2.7179   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5230    3.4999   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1689    4.6543   -0.6735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8537    3.2284    1.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9885    0.4273   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1711    0.8098    0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712   -0.9499   -0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2328   -1.6932   -1.2651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4063   -1.0164   -2.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8344   -1.8782   -3.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890   -2.2339   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717   -1.9739   -2.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426   -2.9740   -0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687   -2.7390    1.3666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9195   -3.6696    2.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3706   -3.8799    2.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9501   -4.4526    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3436   -4.8692    0.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3703   -4.5083    1.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -2.4403    1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -1.4166    2.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -3.1772    1.4985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -4.5704    1.3938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4617   -5.2202    2.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -4.6315    3.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -4.9554    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -6.1785    1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949   -4.2895   -0.1516 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -3.8603   -1.5136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6199   -3.0258   -1.9467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8152   -1.6794   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -2.8118   -3.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -3.3632   -1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280   -4.2489   -2.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.1512   -1.7099 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2886   -0.4698    2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0702    1.0783    3.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8922   -0.2967    3.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5902   -0.1102    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3120    2.8423    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    1.9102   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5290    1.6202    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8293    0.3077    2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4666    1.9583    2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7910    2.6933    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4591    1.9560    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1869    0.3708   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7333   -0.1928    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3682    1.6045   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8343    2.0334   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5181    0.6680   -3.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0702   -0.1411   -2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2367   -1.8119   -2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607   -1.5772   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881   -0.2295   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3096   -0.0999   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1763   -2.4518    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740   -2.8031   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -1.6120    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375   -3.1492    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.7298    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    0.4219    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    0.3257   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    0.8334   -2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    2.3720   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0784    4.2184   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    3.5743   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    4.2951   -3.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    4.7260   -4.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    0.7592   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    2.8842   -0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077    4.5236    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    3.6486    1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982    5.6715   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7583    7.1222   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4875    7.2100    2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369    5.5498    3.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    4.0854    3.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9601    1.9504    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466    1.1741   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0876    2.4135   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7710    3.4201   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2427    4.7018   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5549    5.4319   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0397   -1.5726    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9303   -2.5952   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4854   -0.9795   -2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8883   -0.0707   -2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5022   -2.5987   -3.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754   -3.9011   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8211   -1.7403    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6707   -3.3543    3.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9697   -3.0039    2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5981   -4.6626    3.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8381   -5.0606    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3464   -5.0964    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -6.2960    2.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4876   -5.0484    3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7112   -1.6530   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0698   -0.9584   -2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -3.5375   -3.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -1.5648   -2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      12.510   0.255   2.768  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.677   0.767   1.599  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.431   1.855   0.900  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.334   1.188   2.087  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.440   1.715   1.001  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.208   0.676  -0.054  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.315   1.172  -1.160  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.054   0.159  -2.232  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.394  -1.088  -1.744  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.024  -0.742  -1.080  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.391  -2.015  -0.630  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.137  -2.055   0.086  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.866  -1.487  -0.432  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.957  -0.003  -0.555  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.291   0.580  -1.729  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.960   0.587  -2.825  0.00  0.00           O+0
HETATM   17  N   UNK     0       0.996   1.139  -1.787  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.458   2.124  -0.830  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.030   3.340  -1.621  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.032   3.102  -2.589  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.506   4.130  -3.476  0.00  0.00           N+0
HETATM   22  O   UNK     0      -1.577   1.972  -2.679  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.620   1.542   0.006  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.147   0.790   0.963  0.00  0.00           O+0
HETATM   25  N   UNK     0      -1.991   1.646  -0.042  0.00  0.00           N+0
HETATM   26  C   UNK     0      -2.963   2.636   0.307  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.538   3.891   0.923  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.729   4.765   1.203  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.260   5.634   0.269  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.342   6.445   0.534  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.939   6.405   1.784  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.039   7.225   2.071  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.426   5.546   2.729  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.337   4.737   2.446  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.944   1.989   1.258  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.450   1.557   2.346  0.00  0.00           O+0
HETATM   37  N   UNK     0      -5.306   1.833   1.044  0.00  0.00           N+0
HETATM   38  C   UNK     0      -5.992   1.514  -0.193  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.557   2.718  -0.870  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.523   3.500  -0.109  0.00  0.00           C+0
HETATM   41  N   UNK     0      -8.169   4.654  -0.674  0.00  0.00           N+0
HETATM   42  O   UNK     0      -7.854   3.228   1.071  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.989   0.427  -0.036  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.171   0.810   0.239  0.00  0.00           O+0
HETATM   45  N   UNK     0      -6.771  -0.950  -0.155  0.00  0.00           N+0
HETATM   46  C   UNK     0      -6.233  -1.693  -1.265  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.406  -1.016  -2.607  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.834  -1.878  -3.562  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.889  -2.234  -1.069  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.072  -1.974  -2.044  0.00  0.00           O+0
HETATM   51  N   UNK     0      -4.343  -2.974  -0.024  0.00  0.00           N+0
HETATM   52  C   UNK     0      -4.269  -2.739   1.367  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.920  -3.670   2.308  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.371  -3.880   2.266  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.950  -4.453   1.035  0.00  0.00           C+0
HETATM   56  O   UNK     0      -6.344  -4.869   0.044  0.00  0.00           O+0
HETATM   57  O   UNK     0      -8.370  -4.508   1.039  0.00  0.00           O+0
HETATM   58  C   UNK     0      -2.869  -2.440   1.830  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.694  -1.417   2.605  0.00  0.00           O+0
HETATM   60  N   UNK     0      -1.716  -3.177   1.498  0.00  0.00           N+0
HETATM   61  C   UNK     0      -1.510  -4.570   1.394  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.462  -5.220   2.809  0.00  0.00           C+0
HETATM   63  O   UNK     0      -0.383  -4.632   3.505  0.00  0.00           O+0
HETATM   64  C   UNK     0      -0.253  -4.955   0.716  0.00  0.00           C+0
HETATM   65  O   UNK     0       0.070  -6.178   1.048  0.00  0.00           O+0
HETATM   66  N   UNK     0       0.595  -4.290  -0.152  0.00  0.00           N+0
HETATM   67  C   UNK     0       0.518  -3.860  -1.514  0.00  0.00           C+0
HETATM   68  C   UNK     0      -0.620  -3.026  -1.947  0.00  0.00           C+0
HETATM   69  C   UNK     0      -0.815  -1.679  -1.398  0.00  0.00           C+0
HETATM   70  O   UNK     0      -0.467  -2.812  -3.361  0.00  0.00           O+0
HETATM   71  C   UNK     0       1.867  -3.363  -1.914  0.00  0.00           C+0
HETATM   72  O   UNK     0       2.528  -4.249  -2.560  0.00  0.00           O+0
HETATM   73  N   UNK     0       2.500  -2.151  -1.710  0.00  0.00           N+0
HETATM   74  H   UNK     0      13.289  -0.470   2.423  0.00  0.00           H+0
HETATM   75  H   UNK     0      13.070   1.078   3.238  0.00  0.00           H+0
HETATM   76  H   UNK     0      11.892  -0.297   3.511  0.00  0.00           H+0
HETATM   77  H   UNK     0      11.590  -0.110   0.895  0.00  0.00           H+0
HETATM   78  H   UNK     0      12.312   2.842   1.384  0.00  0.00           H+0
HETATM   79  H   UNK     0      12.225   1.910  -0.173  0.00  0.00           H+0
HETATM   80  H   UNK     0      13.529   1.620   0.981  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.829   0.308   2.548  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.467   1.958   2.895  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.791   2.693   0.608  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.459   1.956   1.502  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.187   0.371  -0.484  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.733  -0.193   0.439  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.368   1.605  -0.747  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.834   2.033  -1.632  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.518   0.668  -3.056  0.00  0.00           H+0
HETATM   90  H   UNK     0       9.070  -0.141  -2.626  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.237  -1.812  -2.569  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.061  -1.577  -1.009  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.488  -0.230  -1.914  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.310  -0.100  -0.240  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.176  -2.452   0.105  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.474  -2.803  -1.452  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.335  -1.612   1.131  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.938  -3.149   0.382  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.093  -1.730   0.337  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.456   0.422   0.399  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.993   0.326  -0.414  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.386   0.833  -2.578  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.303   2.372  -0.143  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.078   4.218  -1.000  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.967   3.574  -2.252  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.523   4.295  -3.606  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.847   4.726  -4.006  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.499   0.759  -0.417  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.510   2.884  -0.655  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.808   4.524   0.449  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.115   3.649   1.948  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.798   5.672  -0.709  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.758   7.122  -0.193  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.487   7.210   2.977  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.937   5.550   3.696  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.963   4.085   3.208  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.960   1.950   1.887  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.147   1.174  -0.879  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.088   2.414  -1.826  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.771   3.420  -1.228  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.243   4.702  -1.704  0.00  0.00           H+0
HETATM  122  H   UNK     0      -8.555   5.432  -0.096  0.00  0.00           H+0
HETATM  123  H   UNK     0      -7.040  -1.573   0.682  0.00  0.00           H+0
HETATM  124  H   UNK     0      -6.930  -2.595  -1.358  0.00  0.00           H+0
HETATM  125  H   UNK     0      -7.485  -0.980  -2.828  0.00  0.00           H+0
HETATM  126  H   UNK     0      -5.888  -0.071  -2.723  0.00  0.00           H+0
HETATM  127  H   UNK     0      -6.502  -2.599  -3.712  0.00  0.00           H+0
HETATM  128  H   UNK     0      -3.875  -3.901  -0.344  0.00  0.00           H+0
HETATM  129  H   UNK     0      -4.821  -1.740   1.527  0.00  0.00           H+0
HETATM  130  H   UNK     0      -4.434  -4.680   2.245  0.00  0.00           H+0
HETATM  131  H   UNK     0      -4.671  -3.354   3.372  0.00  0.00           H+0
HETATM  132  H   UNK     0      -6.970  -3.004   2.634  0.00  0.00           H+0
HETATM  133  H   UNK     0      -6.598  -4.663   3.065  0.00  0.00           H+0
HETATM  134  H   UNK     0      -8.838  -5.061   1.774  0.00  0.00           H+0
HETATM  135  H   UNK     0      -0.851  -2.575   1.306  0.00  0.00           H+0
HETATM  136  H   UNK     0      -2.346  -5.096   0.908  0.00  0.00           H+0
HETATM  137  H   UNK     0      -1.256  -6.296   2.736  0.00  0.00           H+0
HETATM  138  H   UNK     0      -2.377  -4.960   3.370  0.00  0.00           H+0
HETATM  139  H   UNK     0       0.488  -5.048   3.221  0.00  0.00           H+0
HETATM  140  H   UNK     0       1.567  -4.041   0.296  0.00  0.00           H+0
HETATM  141  H   UNK     0       0.365  -4.803  -2.150  0.00  0.00           H+0
HETATM  142  H   UNK     0      -1.547  -3.617  -1.877  0.00  0.00           H+0
HETATM  143  H   UNK     0      -1.711  -1.653  -0.745  0.00  0.00           H+0
HETATM  144  H   UNK     0       0.011  -1.315  -0.756  0.00  0.00           H+0
HETATM  145  H   UNK     0      -1.070  -0.958  -2.206  0.00  0.00           H+0
HETATM  146  H   UNK     0       0.078  -3.538  -3.721  0.00  0.00           H+0
HETATM  147  H   UNK     0       2.821  -1.565  -2.519  0.00  0.00           H+0
CONECT    1    2   74   75   76                                             
CONECT    2    1    3    4   77                                             
CONECT    3    2   78   79   80                                             
CONECT    4    2    5   81   82                                             
CONECT    5    4    6   83   84                                             
CONECT    6    5    7   85   86                                             
CONECT    7    6    8   87   88                                             
CONECT    8    7    9   89   90                                             
CONECT    9    8   10   91   92                                             
CONECT   10    9   11   93   94                                             
CONECT   11   10   12   95   96                                             
CONECT   12   11   13   97   98                                             
CONECT   13   12   14   73   99                                             
CONECT   14   13   15  100  101                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18  102                                                  
CONECT   18   17   19   23  103                                             
CONECT   19   18   20  104  105                                             
CONECT   20   19   21   22                                                  
CONECT   21   20  106  107                                                  
CONECT   22   20                                                            
CONECT   23   18   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26  108                                                  
CONECT   26   25   27   35  109                                             
CONECT   27   26   28  110  111                                             
CONECT   28   27   29   34                                                  
CONECT   29   28   30  112                                                  
CONECT   30   29   31  113                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31  114                                                       
CONECT   33   31   34  115                                                  
CONECT   34   33   28  116                                                  
CONECT   35   26   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38  117                                                  
CONECT   38   37   39   43  118                                             
CONECT   39   38   40  119  120                                             
CONECT   40   39   41   42                                                  
CONECT   41   40  121  122                                                  
CONECT   42   40                                                            
CONECT   43   38   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46  123                                                  
CONECT   46   45   47   49  124                                             
CONECT   47   46   48  125  126                                             
CONECT   48   47  127                                                       
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52  128                                                  
CONECT   52   51   53   58  129                                             
CONECT   53   52   54  130  131                                             
CONECT   54   53   55  132  133                                             
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55  134                                                       
CONECT   58   52   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61  135                                                  
CONECT   61   60   62   64  136                                             
CONECT   62   61   63  137  138                                             
CONECT   63   62  139                                                       
CONECT   64   61   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67  140                                                  
CONECT   67   66   68   71  141                                             
CONECT   68   67   69   70  142                                             
CONECT   69   68  143  144  145                                             
CONECT   70   68  146                                                       
CONECT   71   67   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   13  147                                                  
CONECT   74    1                                                            
CONECT   75    1                                                            
CONECT   76    1                                                            
CONECT   77    2                                                            
CONECT   78    3                                                            
CONECT   79    3                                                            
CONECT   80    3                                                            
CONECT   81    4                                                            
CONECT   82    4                                                            
CONECT   83    5                                                            
CONECT   84    5                                                            
CONECT   85    6                                                            
CONECT   86    6                                                            
CONECT   87    7                                                            
CONECT   88    7                                                            
CONECT   89    8                                                            
CONECT   90    8                                                            
CONECT   91    9                                                            
CONECT   92    9                                                            
CONECT   93   10                                                            
CONECT   94   10                                                            
CONECT   95   11                                                            
CONECT   96   11                                                            
CONECT   97   12                                                            
CONECT   98   12                                                            
CONECT   99   13                                                            
CONECT  100   14                                                            
CONECT  101   14                                                            
CONECT  102   17                                                            
CONECT  103   18                                                            
CONECT  104   19                                                            
CONECT  105   19                                                            
CONECT  106   21                                                            
CONECT  107   21                                                            
CONECT  108   25                                                            
CONECT  109   26                                                            
CONECT  110   27                                                            
CONECT  111   27                                                            
CONECT  112   29                                                            
CONECT  113   30                                                            
CONECT  114   32                                                            
CONECT  115   33                                                            
CONECT  116   34                                                            
CONECT  117   37                                                            
CONECT  118   38                                                            
CONECT  119   39                                                            
CONECT  120   39                                                            
CONECT  121   41                                                            
CONECT  122   41                                                            
CONECT  123   45                                                            
CONECT  124   46                                                            
CONECT  125   47                                                            
CONECT  126   47                                                            
CONECT  127   48                                                            
CONECT  128   51                                                            
CONECT  129   52                                                            
CONECT  130   53                                                            
CONECT  131   53                                                            
CONECT  132   54                                                            
CONECT  133   54                                                            
CONECT  134   57                                                            
CONECT  135   60                                                            
CONECT  136   61                                                            
CONECT  137   62                                                            
CONECT  138   62                                                            
CONECT  139   63                                                            
CONECT  140   66                                                            
CONECT  141   67                                                            
CONECT  142   68                                                            
CONECT  143   69                                                            
CONECT  144   69                                                            
CONECT  145   69                                                            
CONECT  146   70                                                            
CONECT  147   73                                                            
MASTER        0    0    0    0    0    0    0    0  147    0  296    0
END

RDKit          3D

147148  0  0  0  0  0  0  0  0999 V2000
   12.5104    0.2554    2.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6774    0.7667    1.5985 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.2079    0.6759   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3945   -1.0876   -1.7443 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
Bacillopeptin b	MeSH

Chemical Formula

C₄₇H₇₄N₁₀O₁₆

Average Mass

1035.1630 Da

Monoisotopic Mass

1034.52843 Da

IUPAC Name

3-[(3S,6R,9S,12S,15R,18R,21S,25S)-15,21-bis(carbamoylmethyl)-3-[(1R)-1-hydroxyethyl]-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCC1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1

InChI Identifier

InChI=1S/C47H74N10O16/c1-25(2)11-9-7-5-4-6-8-10-12-28-20-38(64)51-32(21-36(48)62)43(69)53-31(19-27-13-15-29(61)16-14-27)42(68)54-33(22-37(49)63)44(70)56-34(23-58)45(71)52-30(17-18-39(65)66)41(67)55-35(24-59)46(72)57-40(26(3)60)47(73)50-28/h13-16,25-26,28,30-35,40,58-61H,4-12,17-24H2,1-3H3,(H2,48,62)(H2,49,63)(H,50,73)(H,51,64)(H,52,71)(H,53,69)(H,54,68)(H,55,67)(H,56,70)(H,57,72)(H,65,66)/t26-,28?,30+,31-,32+,33-,34+,35-,40+/m1/s1

InChI Key

GVLISDGZEVBRHD-DMKJRJMVSA-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
Bacillus	NPAtlas	7490214
Bacillus subtilis FR-2	Bacteria	KNApSAcK

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
Macrolactam
Beta amino acid or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.36	ALOGPS
logP	-4	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.88	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	437.2 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	255.64 m³·mol⁻¹	ChemAxon
Polarizability	106.38 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

NPA013836

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8852910

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10677563

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Bacillopeptin B (NP0022199)

MOL for NP0022199 (Bacillopeptin B)

3D MOL for NP0022199 (Bacillopeptin B)

3D SDF for NP0022199 (Bacillopeptin B)

3D-SDF for NP0022199 (Bacillopeptin B)

PDB for NP0022199 (Bacillopeptin B)

3D PDB for NP0022199 (Bacillopeptin B)

SMILES for NP0022199 (Bacillopeptin B)

INCHI for NP0022199 (Bacillopeptin B)

Structure for NP0022199 (Bacillopeptin B)

3D Structure for NP0022199 (Bacillopeptin B)