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Showing NP-Card for Micropeptin C (NP0008334)

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Record Information
Version2.0
Created at2020-12-09 05:56:58 UTC
Updated at2021-07-15 17:00:08 UTC
NP-MRD IDNP0008334
Secondary Accession NumbersNone
Natural Product Identification
Common NameMicropeptin C
Provided ByNPAtlasNPAtlas Logo
Description Micropeptin C is found in Microcystis aeruginosa and Microcystis aeruginosa NIES-100. Based on a literature review very few articles have been published on (4S)-4-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-6,13,16,21-tetrahydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-4-[(1-hydroxyhexylidene)amino]butanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008334 (Micropeptin C)


  Mrv1652307012119553D          

143147  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0008334 (Micropeptin C)

     RDKit          3D

143147  0  0  0  0  0  0  0  0999 V2000
   11.3992    1.4949   -1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0008334 (Micropeptin C)


  Mrv1652307012119553D          

143147  0  0  0  0            999 V2000
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 68136  1  0  0  0  0
 69137  1  0  0  0  0
 69138  1  0  0  0  0
 69139  1  0  0  0  0
 73140  1  1  0  0  0
 74141  1  0  0  0  0
 74142  1  0  0  0  0
 74143  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008334

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C53H69N7O14/c1-6-7-9-14-42(63)54-37(24-26-44(65)66)47(67)58-46-31(4)74-53(73)45(30(2)3)57-49(69)40(28-34-17-21-36(62)22-18-34)59(5)52(72)41(29-32-12-10-8-11-13-32)60-43(64)25-23-38(51(60)71)55-48(68)39(56-50(46)70)27-33-15-19-35(61)20-16-33/h8,10-13,15-22,30-31,37-41,43,45-46,61-62,64H,6-7,9,14,23-29H2,1-5H3,(H,54,63)(H,55,68)(H,56,70)(H,57,69)(H,58,67)(H,65,66)/t31-,37+,38+,39+,40+,41+,43-,45+,46+/m1/s1

> <INCHI_KEY>
IXBOOEYQWFLNRB-XZZJZNPNSA-N

> <FORMULA>
C53H69N7O14

> <MOLECULAR_WEIGHT>
1028.17

> <EXACT_MASS>
1027.49024993

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
108.99572735779681

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-{[(2S,5S,8S,11R,15S,18S,21R)-2-benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-4-hexanamidobutanoic acid

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.8890085406666657

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.200015505885414

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.093117210744046

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586759713

> <JCHEM_POLAR_SURFACE_AREA>
310.40999999999997

> <JCHEM_REFRACTIVITY>
265.9566

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(2S,5S,8S,11R,15S,18S,21R)-2-benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-4-hexanamidobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008334 (Micropeptin C)

     RDKit          3D

143147  0  0  0  0  0  0  0  0999 V2000
   11.3992    1.4949   -1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8352    0.1606   -1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6643   -0.9338   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2951   -1.3082   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4852   -0.2690    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1766   -0.8153    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293   -2.0255    0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1890    0.1226    1.1728 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8854   -0.1144    1.6434 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2160    1.0471    2.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374    2.2469    1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750    2.9552    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3185    2.8458   -0.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9573    3.7630    1.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226   -0.7036    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437   -1.1261   -0.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110   -0.6931    0.5090 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894   -0.6876    0.5628 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6255   -1.9588    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604   -2.7768    1.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073   -2.6161   -0.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284   -2.7417   -1.7222 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4714   -3.6298   -2.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   -4.9940   -1.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597   -5.2363   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009   -6.5089   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -7.5332   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251   -8.7882   -0.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -7.3019   -1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295   -6.0178   -2.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531   -3.2561   -2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -3.7049   -3.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342   -3.2708   -1.1039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -2.1404   -0.3961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5249   -0.8670   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933   -0.8901   -2.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698   -1.3957   -1.8994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1736   -2.5866   -2.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933   -1.4840   -0.4002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -2.3737    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720   -3.3322    0.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8483   -0.5958    0.1906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1406   -1.3300    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8333   -1.9452   -0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7156   -3.3002   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3325   -3.9594   -1.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1241   -3.2112   -2.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2590   -1.8677   -2.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6213   -1.2169   -1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4790    0.1422    1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3920   -0.6369    2.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2089    1.4900    1.6544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9756    2.1531    2.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213    2.3321    1.0042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7161    3.4820    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5023    4.5161    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9460    5.5646    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7667    6.5308    2.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1443    6.4900    1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9955    7.4368    2.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6956    5.4236    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8934    4.4635    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616    2.6438    2.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    2.4903    3.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645    3.1277    1.7087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    2.6308    0.6577 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1983    3.5858    0.6515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3388    4.9754    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    3.5733    2.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173    1.2234    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898    0.6286    1.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296    0.5400    0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039    0.4770   -0.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1433    0.7422   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2029    2.2470   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4670    1.8342   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3516    1.5583   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3643   -0.0921   -2.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4485   -2.1351    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7299   -1.8102   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2494    0.6279   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0447    0.1073    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2408    0.7865    2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3740    3.0274    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END
Download

PDB for NP0008334 (Micropeptin C)

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      11.399   1.495  -1.288  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.835   0.161  -1.775  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.664  -0.934  -0.806  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.295  -1.308  -0.353  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.485  -0.269   0.300  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.177  -0.815   0.767  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.929  -2.026   0.805  0.00  0.00           O+0
HETATM    8  N   UNK     0       7.189   0.123   1.173  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.885  -0.114   1.643  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.216   1.047   2.223  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.937   2.247   1.409  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.075   2.955   0.836  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.319   2.846  -0.438  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.957   3.763   1.510  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.023  -0.704   0.449  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.844  -1.126  -0.435  0.00  0.00           O+0
HETATM   17  N   UNK     0       3.711  -0.693   0.509  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.289  -0.688   0.563  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.626  -1.959   0.440  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.060  -2.777   1.422  0.00  0.00           O+0
HETATM   21  N   UNK     0       0.707  -2.616  -0.334  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.428  -2.742  -1.722  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.471  -3.630  -2.359  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.583  -4.994  -1.827  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.460  -5.236  -0.792  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.601  -6.509  -0.259  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.852  -7.533  -0.774  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.025  -8.788  -0.204  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.975  -7.302  -1.807  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.830  -6.018  -2.351  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.953  -3.256  -2.024  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.167  -3.705  -3.181  0.00  0.00           O+0
HETATM   33  N   UNK     0      -2.034  -3.271  -1.104  0.00  0.00           N+0
HETATM   34  C   UNK     0      -2.544  -2.140  -0.396  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.525  -0.867  -1.182  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.493  -0.890  -2.307  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.870  -1.396  -1.899  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.174  -2.587  -2.516  0.00  0.00           O+0
HETATM   39  N   UNK     0      -4.893  -1.484  -0.400  0.00  0.00           N+0
HETATM   40  C   UNK     0      -3.954  -2.374   0.121  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.972  -3.332   0.923  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.848  -0.596   0.191  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.141  -1.330   0.487  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.833  -1.945  -0.620  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.716  -3.300  -0.843  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.332  -3.959  -1.864  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.124  -3.211  -2.723  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.259  -1.868  -2.526  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.621  -1.217  -1.481  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.479   0.142   1.405  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.392  -0.637   2.446  0.00  0.00           O+0
HETATM   52  N   UNK     0      -5.209   1.490   1.654  0.00  0.00           N+0
HETATM   53  C   UNK     0      -5.976   2.153   2.746  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.221   2.332   1.004  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.716   3.482   0.233  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.502   4.516   0.878  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.946   5.565   1.551  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.767   6.531   2.091  0.00  0.00           C+0
HETATM   59  C   UNK     0      -7.144   6.490   1.984  0.00  0.00           C+0
HETATM   60  O   UNK     0      -7.995   7.437   2.517  0.00  0.00           O+0
HETATM   61  C   UNK     0      -7.696   5.424   1.300  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.893   4.463   0.764  0.00  0.00           C+0
HETATM   63  C   UNK     0      -3.162   2.644   2.018  0.00  0.00           C+0
HETATM   64  O   UNK     0      -3.377   2.490   3.263  0.00  0.00           O+0
HETATM   65  N   UNK     0      -1.865   3.128   1.709  0.00  0.00           N+0
HETATM   66  C   UNK     0      -0.990   2.631   0.658  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.198   3.586   0.652  0.00  0.00           C+0
HETATM   68  C   UNK     0      -0.339   4.975   0.371  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.810   3.573   2.032  0.00  0.00           C+0
HETATM   70  C   UNK     0      -0.617   1.223   0.828  0.00  0.00           C+0
HETATM   71  O   UNK     0      -1.190   0.629   1.830  0.00  0.00           O+0
HETATM   72  O   UNK     0       0.230   0.540   0.059  0.00  0.00           O+0
HETATM   73  C   UNK     0       1.604   0.477  -0.076  0.00  0.00           C+0
HETATM   74  C   UNK     0       2.143   0.742  -1.462  0.00  0.00           C+0
HETATM   75  H   UNK     0      12.203   2.247  -1.575  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.467   1.834  -1.803  0.00  0.00           H+0
HETATM   77  H   UNK     0      11.352   1.558  -0.201  0.00  0.00           H+0
HETATM   78  H   UNK     0      12.932   0.221  -2.022  0.00  0.00           H+0
HETATM   79  H   UNK     0      11.364  -0.092  -2.777  0.00  0.00           H+0
HETATM   80  H   UNK     0      12.101  -1.904  -1.230  0.00  0.00           H+0
HETATM   81  H   UNK     0      12.288  -0.722   0.126  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.448  -2.135   0.422  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.730  -1.810  -1.210  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.249   0.628  -0.315  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.045   0.107   1.193  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.516   1.127   1.131  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.951  -1.033   2.330  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.241   0.787   2.739  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.826   1.419   3.134  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.166   2.018   0.600  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.374   3.027   2.017  0.00  0.00           H+0
HETATM   92  H   UNK     0       7.652   3.296   2.079  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.605  -1.272  -0.705  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.140  -0.421   1.727  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.006  -3.226   0.245  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.409  -1.748  -2.266  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.502  -3.164  -2.248  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.322  -3.632  -3.480  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.096  -4.462  -0.346  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.316  -6.636   0.566  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.437  -9.043   0.583  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.393  -8.117  -2.198  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.130  -5.931  -3.158  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.480  -4.217  -0.942  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.921  -1.925   0.530  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.786  -0.070  -0.487  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.520  -0.643  -1.589  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.170  -1.484  -3.173  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.540   0.178  -2.693  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.590  -0.655  -2.280  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.725  -3.362  -2.048  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.169   0.201  -0.557  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.840  -0.542   0.908  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.992  -2.040   1.336  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.097  -3.917  -0.174  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.238  -5.011  -2.036  0.00  0.00           H+0
HETATM  117  H   UNK     0      -9.636  -3.708  -3.551  0.00  0.00           H+0
HETATM  118  H   UNK     0      -9.879  -1.267  -3.203  0.00  0.00           H+0
HETATM  119  H   UNK     0      -8.761  -0.131  -1.374  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.583   3.131   2.954  0.00  0.00           H+0
HETATM  121  H   UNK     0      -7.053   2.234   2.519  0.00  0.00           H+0
HETATM  122  H   UNK     0      -5.950   1.471   3.646  0.00  0.00           H+0
HETATM  123  H   UNK     0      -3.655   1.708   0.246  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.268   3.089  -0.662  0.00  0.00           H+0
HETATM  125  H   UNK     0      -3.824   4.003  -0.232  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.859   5.615   1.650  0.00  0.00           H+0
HETATM  127  H   UNK     0      -5.307   7.361   2.634  0.00  0.00           H+0
HETATM  128  H   UNK     0      -7.706   8.240   3.029  0.00  0.00           H+0
HETATM  129  H   UNK     0      -8.772   5.334   1.179  0.00  0.00           H+0
HETATM  130  H   UNK     0      -7.332   3.637   0.234  0.00  0.00           H+0
HETATM  131  H   UNK     0      -1.476   3.952   2.293  0.00  0.00           H+0
HETATM  132  H   UNK     0      -1.504   2.705  -0.324  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.895   3.371  -0.157  0.00  0.00           H+0
HETATM  134  H   UNK     0       0.347   5.482  -0.326  0.00  0.00           H+0
HETATM  135  H   UNK     0      -1.339   4.879  -0.101  0.00  0.00           H+0
HETATM  136  H   UNK     0      -0.407   5.577   1.309  0.00  0.00           H+0
HETATM  137  H   UNK     0       1.845   3.189   2.038  0.00  0.00           H+0
HETATM  138  H   UNK     0       0.832   4.622   2.456  0.00  0.00           H+0
HETATM  139  H   UNK     0       0.225   2.945   2.728  0.00  0.00           H+0
HETATM  140  H   UNK     0       2.008   1.442   0.483  0.00  0.00           H+0
HETATM  141  H   UNK     0       1.855   1.754  -1.823  0.00  0.00           H+0
HETATM  142  H   UNK     0       3.264   0.856  -1.289  0.00  0.00           H+0
HETATM  143  H   UNK     0       1.959  -0.081  -2.140  0.00  0.00           H+0
CONECT    1    2   75   76   77                                             
CONECT    2    1    3   78   79                                             
CONECT    3    2    4   80   81                                             
CONECT    4    3    5   82   83                                             
CONECT    5    4    6   84   85                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   86                                                  
CONECT    9    8   10   15   87                                             
CONECT   10    9   11   88   89                                             
CONECT   11   10   12   90   91                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   92                                                       
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   93                                                  
CONECT   18   17   19   73   94                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   95                                                  
CONECT   22   21   23   31   96                                             
CONECT   23   22   24   97   98                                             
CONECT   24   23   25   30                                                  
CONECT   25   24   26   99                                                  
CONECT   26   25   27  100                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27  101                                                       
CONECT   29   27   30  102                                                  
CONECT   30   29   24  103                                                  
CONECT   31   22   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34  104                                                  
CONECT   34   33   35   40  105                                             
CONECT   35   34   36  106  107                                             
CONECT   36   35   37  108  109                                             
CONECT   37   36   38   39  110                                             
CONECT   38   37  111                                                       
CONECT   39   37   40   42                                                  
CONECT   40   39   41   34                                                  
CONECT   41   40                                                            
CONECT   42   39   43   50  112                                             
CONECT   43   42   44  113  114                                             
CONECT   44   43   45   49                                                  
CONECT   45   44   46  115                                                  
CONECT   46   45   47  116                                                  
CONECT   47   46   48  117                                                  
CONECT   48   47   49  118                                                  
CONECT   49   48   44  119                                                  
CONECT   50   42   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52  120  121  122                                             
CONECT   54   52   55   63  123                                             
CONECT   55   54   56  124  125                                             
CONECT   56   55   57   62                                                  
CONECT   57   56   58  126                                                  
CONECT   58   57   59  127                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59  128                                                       
CONECT   61   59   62  129                                                  
CONECT   62   61   56  130                                                  
CONECT   63   54   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66  131                                                  
CONECT   66   65   67   70  132                                             
CONECT   67   66   68   69  133                                             
CONECT   68   67  134  135  136                                             
CONECT   69   67  137  138  139                                             
CONECT   70   66   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   74   18  140                                             
CONECT   74   73  141  142  143                                             
CONECT   75    1                                                            
CONECT   76    1                                                            
CONECT   77    1                                                            
CONECT   78    2                                                            
CONECT   79    2                                                            
CONECT   80    3                                                            
CONECT   81    3                                                            
CONECT   82    4                                                            
CONECT   83    4                                                            
CONECT   84    5                                                            
CONECT   85    5                                                            
CONECT   86    8                                                            
CONECT   87    9                                                            
CONECT   88   10                                                            
CONECT   89   10                                                            
CONECT   90   11                                                            
CONECT   91   11                                                            
CONECT   92   14                                                            
CONECT   93   17                                                            
CONECT   94   18                                                            
CONECT   95   21                                                            
CONECT   96   22                                                            
CONECT   97   23                                                            
CONECT   98   23                                                            
CONECT   99   25                                                            
CONECT  100   26                                                            
CONECT  101   28                                                            
CONECT  102   29                                                            
CONECT  103   30                                                            
CONECT  104   33                                                            
CONECT  105   34                                                            
CONECT  106   35                                                            
CONECT  107   35                                                            
CONECT  108   36                                                            
CONECT  109   36                                                            
CONECT  110   37                                                            
CONECT  111   38                                                            
CONECT  112   42                                                            
CONECT  113   43                                                            
CONECT  114   43                                                            
CONECT  115   45                                                            
CONECT  116   46                                                            
CONECT  117   47                                                            
CONECT  118   48                                                            
CONECT  119   49                                                            
CONECT  120   53                                                            
CONECT  121   53                                                            
CONECT  122   53                                                            
CONECT  123   54                                                            
CONECT  124   55                                                            
CONECT  125   55                                                            
CONECT  126   57                                                            
CONECT  127   58                                                            
CONECT  128   60                                                            
CONECT  129   61                                                            
CONECT  130   62                                                            
CONECT  131   65                                                            
CONECT  132   66                                                            
CONECT  133   67                                                            
CONECT  134   68                                                            
CONECT  135   68                                                            
CONECT  136   68                                                            
CONECT  137   69                                                            
CONECT  138   69                                                            
CONECT  139   69                                                            
CONECT  140   73                                                            
CONECT  141   74                                                            
CONECT  142   74                                                            
CONECT  143   74                                                            
MASTER        0    0    0    0    0    0    0    0  143    0  294    0
END
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3D PDB for NP0008334 (Micropeptin C)

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SMILES for NP0008334 (Micropeptin C)
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
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INCHI for NP0008334 (Micropeptin C)
InChI=1S/C53H69N7O14/c1-6-7-9-14-42(63)54-37(24-26-44(65)66)47(67)58-46-31(4)74-53(73)45(30(2)3)57-49(69)40(28-34-17-21-36(62)22-18-34)59(5)52(72)41(29-32-12-10-8-11-13-32)60-43(64)25-23-38(51(60)71)55-48(68)39(56-50(46)70)27-33-15-19-35(61)20-16-33/h8,10-13,15-22,30-31,37-41,43,45-46,61-62,64H,6-7,9,14,23-29H2,1-5H3,(H,54,63)(H,55,68)(H,56,70)(H,57,69)(H,58,67)(H,65,66)/t31-,37+,38+,39+,40+,41+,43-,45+,46+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(4S)-4-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-6,13,16,21-tetrahydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-4-[(1-hydroxyhexylidene)amino]butanoateGenerator
Chemical FormulaC53H69N7O14
Average Mass1028.1700 Da
Monoisotopic Mass1027.49025 Da
IUPAC Name(4S)-4-{[(2S,5S,8S,11R,15S,18S,21R)-2-benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-4-hexanamidobutanoic acid
Traditional Name(4S)-4-{[(2S,5S,8S,11R,15S,18S,21R)-2-benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-4-hexanamidobutanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2[C@H](O)CC[C@H](NC(=O)[C@H](CC3=CC=C(O)C=C3)NC1=O)C2=O)C(C)C
InChI Identifier
InChI=1S/C53H69N7O14/c1-6-7-9-14-42(63)54-37(24-26-44(65)66)47(67)58-46-31(4)74-53(73)45(30(2)3)57-49(69)40(28-34-17-21-36(62)22-18-34)59(5)52(72)41(29-32-12-10-8-11-13-32)60-43(64)25-23-38(51(60)71)55-48(68)39(56-50(46)70)27-33-15-19-35(61)20-16-33/h8,10-13,15-22,30-31,37-41,43,45-46,61-62,64H,6-7,9,14,23-29H2,1-5H3,(H,54,63)(H,55,68)(H,56,70)(H,57,69)(H,58,67)(H,65,66)/t31-,37+,38+,39+,40+,41+,43-,45+,46+/m1/s1
InChI KeyIXBOOEYQWFLNRB-XZZJZNPNSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Microcystis aeruginosa-
Microcystis aeruginosa NIES-100NPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.56ALOGPS
logP2.89ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)4.09ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area310.41 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity265.96 m³·mol⁻¹ChemAxon
Polarizability109 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA004810  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24614959  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound42638462  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References