Np mrd loader

Showing NP-Card for Micropeptin HU1021 (NP0008635)

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Record Information
Version2.0
Created at2020-12-09 06:10:54 UTC
Updated at2021-07-15 17:00:59 UTC
NP-MRD IDNP0008635
Secondary Accession NumbersNone
Natural Product Identification
Common NameMicropeptin HU1021
Provided ByNPAtlasNPAtlas Logo
Description Micropeptin HU1021 is found in Microcystis aeruginosa. Based on a literature review very few articles have been published on (2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008635 (Micropeptin HU1021)


  Mrv1652307012119573D          

132134  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0008635 (Micropeptin HU1021)

     RDKit          3D

132134  0  0  0  0  0  0  0  0999 V2000
    0.8338   -4.4871   -4.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0008635 (Micropeptin HU1021)


  Mrv1652307012119573D          

132134  0  0  0  0            999 V2000
    0.8338   -4.4871   -4.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -3.1491   -3.7167 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8160   -3.3110   -2.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2615   -4.2072   -1.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -1.9840   -1.5373 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0300   -2.0513   -0.1099 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -2.0359    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -2.7669    1.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -1.2252    0.2814 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4082   -2.1063   -0.4175 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6327   -1.3841   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866   -0.7849   -2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8118   -0.1045   -2.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9272    0.0011   -1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0744    0.6904   -2.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8808   -0.5940   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7486   -1.2712   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066   -0.7446    1.5361 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -1.7341    2.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595    0.5884    1.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9193    0.8480    2.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109    1.7817    1.0386 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6280    3.0029    1.3817 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6152    3.4904    2.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    2.7461    0.9747 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9789    3.9053    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.0258    1.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    2.5077    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506    2.3724   -0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    3.4121    0.9259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3365    2.6785    2.0492 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3601    1.3848    2.2672 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8505    1.7362    2.4778 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3695    0.6616    3.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    4.0605    0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268    3.7117   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    4.5327   -0.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155    2.3770   -0.9436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0901    2.3233   -2.4059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8119    3.2177   -3.2955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2820    3.0949   -3.2775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9937    3.3632   -2.0939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7230    4.3622   -1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9503    5.4372   -2.6981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3420    4.3813   -0.5167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    1.8733   -0.3821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179    0.5508   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594    0.4138   -1.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -0.6851   -0.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3492   -1.6324    0.4011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -2.2383    1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828   -2.0226    2.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5357   -3.1880    1.9659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2383   -2.7865    3.2159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3154   -2.6924    4.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1557   -2.2353    5.6607 S   0  0  2  0  0  6  0  0  0  0  0  0
   -7.6424   -2.3187    5.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7407   -0.8316    5.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6981   -3.2854    6.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3852   -3.3109    0.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4072   -4.8028    0.1634 S   0  0  1  0  0  6  0  0  0  0  0  0
   -7.7534   -5.1583   -0.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540   -4.7646   -1.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8294   -6.0223    1.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953   -1.4553   -1.0471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4148   -1.6603   -2.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514   -0.8469   -1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -1.1176   -2.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   -0.5601   -3.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -4.3187   -5.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -5.0429   -4.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -5.0223   -3.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237   -2.4804   -4.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644   -2.6869   -4.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800   -3.9020   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779   -3.9675   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -3.9779   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143   -5.2667   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -1.5590   -1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   -2.1185    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899   -0.3743   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690   -2.5860   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -2.9624    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -0.8440   -2.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8544    0.3705   -3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8709    0.7589   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7420   -0.5172    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7462   -1.7296    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813   -1.4640    2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -1.7132    3.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200   -2.7481    2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520    1.4668    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011    3.8013    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179    2.8888    3.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376    4.4681    2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377    3.8424    3.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4456    1.7859    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    2.6487   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4414    4.8487    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4804    3.8437    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8149    3.8718    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155    4.1700    1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    2.5417    1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2438    0.6336    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    0.9720    3.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    2.6322    3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.8001    4.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0008635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[S](=O)(=O)O[H])C([H])([H])O[S](=O)(=O)O[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H63N9O18S2/c1-7-20(3)30-39(58)66-22(5)31(47-35(54)28(67-69(62,63)64)19-65-68(59,60)61)36(55)44-25(10-9-17-43-40(41)42)33(52)45-26-15-16-29(51)49(37(26)56)32(21(4)8-2)38(57)48(6)27(34(53)46-30)18-23-11-13-24(50)14-12-23/h11-14,20-22,25-32,50-51H,7-10,15-19H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)(H,62,63,64)/t20-,21-,22+,25-,26-,27-,28+,29+,30-,31-,32-/m0/s1

> <INCHI_KEY>
QONBAISRUZCJFF-KMHGOLGOSA-N

> <FORMULA>
C40H63N9O18S2

> <MOLECULAR_WEIGHT>
1022.11

> <EXACT_MASS>
1021.373248573

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
99.22455000383322

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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}-2-(sulfooxy)ethoxy]sulfonic acid

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-3.744133655323009

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.812926522379672

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4548795870801596

> <JCHEM_PKA_STRONGEST_BASIC>
10.662304197509025

> <JCHEM_POLAR_SURFACE_AREA>
415.38000000000005

> <JCHEM_REFRACTIVITY>
237.27400000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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}-2-(sulfooxy)ethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008635 (Micropeptin HU1021)

     RDKit          3D

132134  0  0  0  0  0  0  0  0999 V2000
    0.8338   -4.4871   -4.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -3.1491   -3.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008635 (Micropeptin HU1021)

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       0.834  -4.487  -4.413  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.706  -3.149  -3.717  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.816  -3.311  -2.215  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.262  -4.207  -1.684  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.925  -1.984  -1.537  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.030  -2.051  -0.110  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.232  -2.036   0.640  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.263  -2.767   1.671  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.419  -1.225   0.281  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.408  -2.106  -0.418  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.633  -1.384  -0.835  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.687  -0.785  -2.082  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.812  -0.105  -2.517  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.927   0.001  -1.717  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.074   0.690  -2.150  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.881  -0.594  -0.472  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.749  -1.271  -0.050  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.007  -0.745   1.536  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.365  -1.734   2.544  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.260   0.588   1.846  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.919   0.848   2.880  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.811   1.782   1.039  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.628   3.003   1.382  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.615   3.490   2.766  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.091   2.746   0.975  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.979   3.905   1.278  0.00  0.00           C+0
HETATM   27  N   UNK     0       2.425   2.026   1.119  0.00  0.00           N+0
HETATM   28  C   UNK     0       1.412   2.508   0.264  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.151   2.372  -0.950  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.354   3.412   0.926  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.337   2.679   2.049  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.360   1.385   2.267  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.851   1.736   2.478  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.369   0.662   3.094  0.00  0.00           O+0
HETATM   35  N   UNK     0      -0.511   4.061   0.013  0.00  0.00           N+0
HETATM   36  C   UNK     0      -1.827   3.712  -0.375  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.775   4.533  -0.260  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.216   2.377  -0.944  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.090   2.323  -2.406  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.812   3.218  -3.296  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.282   3.095  -3.277  0.00  0.00           C+0
HETATM   42  N   UNK     0      -4.994   3.363  -2.094  0.00  0.00           N+0
HETATM   43  C   UNK     0      -5.723   4.362  -1.809  0.00  0.00           C+0
HETATM   44  N   UNK     0      -5.950   5.437  -2.698  0.00  0.00           N+0
HETATM   45  N   UNK     0      -6.342   4.381  -0.517  0.00  0.00           N+0
HETATM   46  N   UNK     0      -3.426   1.873  -0.382  0.00  0.00           N+0
HETATM   47  C   UNK     0      -3.918   0.551  -0.480  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.059   0.414  -1.057  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.297  -0.685  -0.007  0.00  0.00           C+0
HETATM   50  N   UNK     0      -4.349  -1.632   0.401  0.00  0.00           N+0
HETATM   51  C   UNK     0      -4.425  -2.238   1.647  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.583  -2.023   2.547  0.00  0.00           O+0
HETATM   53  C   UNK     0      -5.536  -3.188   1.966  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.238  -2.787   3.216  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.315  -2.692   4.257  0.00  0.00           O+0
HETATM   56  S   UNK     0      -6.156  -2.235   5.661  0.00  0.00           S+0
HETATM   57  O   UNK     0      -7.642  -2.319   5.404  0.00  0.00           O+0
HETATM   58  O   UNK     0      -5.741  -0.832   5.988  0.00  0.00           O+0
HETATM   59  O   UNK     0      -5.698  -3.285   6.880  0.00  0.00           O+0
HETATM   60  O   UNK     0      -6.385  -3.311   0.871  0.00  0.00           O+0
HETATM   61  S   UNK     0      -6.407  -4.803   0.163  0.00  0.00           S+0
HETATM   62  O   UNK     0      -7.753  -5.158  -0.412  0.00  0.00           O+0
HETATM   63  O   UNK     0      -5.454  -4.765  -1.025  0.00  0.00           O+0
HETATM   64  O   UNK     0      -5.829  -6.022   1.175  0.00  0.00           O+0
HETATM   65  C   UNK     0      -2.495  -1.455  -1.047  0.00  0.00           C+0
HETATM   66  C   UNK     0      -3.415  -1.660  -2.252  0.00  0.00           C+0
HETATM   67  O   UNK     0      -1.351  -0.847  -1.435  0.00  0.00           O+0
HETATM   68  C   UNK     0      -0.184  -1.118  -2.003  0.00  0.00           C+0
HETATM   69  O   UNK     0       0.075  -0.560  -3.143  0.00  0.00           O+0
HETATM   70  H   UNK     0       1.063  -4.319  -5.487  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.128  -5.043  -4.271  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.680  -5.022  -3.962  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.524  -2.480  -4.044  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.264  -2.687  -4.015  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.780  -3.902  -2.078  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.378  -3.967  -0.596  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.215  -3.978  -2.192  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.014  -5.267  -1.845  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.923  -1.559  -1.878  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.136  -2.119   0.455  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.090  -0.374  -0.350  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.969  -2.586  -1.342  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.751  -2.962   0.179  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.833  -0.844  -2.746  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.854   0.371  -3.508  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.871   0.759  -1.563  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.742  -0.517   0.158  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.746  -1.730   0.936  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.381  -1.464   2.970  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.701  -1.713   3.427  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.520  -2.748   2.141  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.252   1.467   0.046  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.301   3.801   0.704  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.118   2.889   3.529  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.038   4.468   2.792  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.638   3.842   3.123  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.446   1.786   1.351  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.040   2.649  -0.150  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.441   4.849   1.107  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.480   3.844   2.266  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.815   3.872   0.530  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.016   4.170   1.443  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.424   2.542   1.787  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.324   3.240   3.006  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.244   0.634   1.469  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.033   0.972   3.259  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.825   2.632   3.097  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.448   0.800   4.076  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.131   4.950  -0.452  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.434   1.692  -0.451  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.977   2.313  -2.652  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.391   1.249  -2.701  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.497   2.934  -4.363  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.467   4.291  -3.255  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.770   3.741  -4.086  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.608   2.054  -3.628  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.683   5.398  -3.424  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.357   6.286  -2.609  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.365   4.394  -0.414  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.722   4.381   0.306  0.00  0.00           H+0
HETATM  121  H   UNK     0      -3.987   2.599   0.191  0.00  0.00           H+0
HETATM  122  H   UNK     0      -2.659  -0.579   0.899  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.065  -1.829  -0.332  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.060  -4.177   2.126  0.00  0.00           H+0
HETATM  125  H   UNK     0      -6.738  -1.798   3.150  0.00  0.00           H+0
HETATM  126  H   UNK     0      -7.005  -3.503   3.541  0.00  0.00           H+0
HETATM  127  H   UNK     0      -5.925  -4.213   6.578  0.00  0.00           H+0
HETATM  128  H   UNK     0      -5.462  -6.779   0.653  0.00  0.00           H+0
HETATM  129  H   UNK     0      -2.272  -2.453  -0.593  0.00  0.00           H+0
HETATM  130  H   UNK     0      -3.758  -0.706  -2.641  0.00  0.00           H+0
HETATM  131  H   UNK     0      -2.750  -2.110  -3.042  0.00  0.00           H+0
HETATM  132  H   UNK     0      -4.187  -2.419  -2.064  0.00  0.00           H+0
CONECT    1    2   70   71   72                                             
CONECT    2    1    3   73   74                                             
CONECT    3    2    4    5   75                                             
CONECT    4    3   76   77   78                                             
CONECT    5    3    6   68   79                                             
CONECT    6    5    7   80                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   18   81                                             
CONECT   10    9   11   82   83                                             
CONECT   11   10   12   17                                                  
CONECT   12   11   13   84                                                  
CONECT   13   12   14   85                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   86                                                       
CONECT   16   14   17   87                                                  
CONECT   17   16   11   88                                                  
CONECT   18    9   19   20                                                  
CONECT   19   18   89   90   91                                             
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27   92                                             
CONECT   23   22   24   25   93                                             
CONECT   24   23   94   95   96                                             
CONECT   25   23   26   97   98                                             
CONECT   26   25   99  100  101                                             
CONECT   27   22   28   33                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35  102                                             
CONECT   31   30   32  103  104                                             
CONECT   32   31   33  105  106                                             
CONECT   33   32   34   27  107                                             
CONECT   34   33  108                                                       
CONECT   35   30   36  109                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   46  110                                             
CONECT   39   38   40  111  112                                             
CONECT   40   39   41  113  114                                             
CONECT   41   40   42  115  116                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43  117  118                                                  
CONECT   45   43  119  120                                                  
CONECT   46   38   47  121                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   65  122                                             
CONECT   50   49   51  123                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   60  124                                             
CONECT   54   53   55  125  126                                             
CONECT   55   54   56                                                       
CONECT   56   55   57   58   59                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56  127                                                       
CONECT   60   53   61                                                       
CONECT   61   60   62   63   64                                             
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   61  128                                                       
CONECT   65   49   66   67  129                                             
CONECT   66   65  130  131  132                                             
CONECT   67   65   68                                                       
CONECT   68   67   69    5                                                  
CONECT   69   68                                                            
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    2                                                            
CONECT   74    2                                                            
CONECT   75    3                                                            
CONECT   76    4                                                            
CONECT   77    4                                                            
CONECT   78    4                                                            
CONECT   79    5                                                            
CONECT   80    6                                                            
CONECT   81    9                                                            
CONECT   82   10                                                            
CONECT   83   10                                                            
CONECT   84   12                                                            
CONECT   85   13                                                            
CONECT   86   15                                                            
CONECT   87   16                                                            
CONECT   88   17                                                            
CONECT   89   19                                                            
CONECT   90   19                                                            
CONECT   91   19                                                            
CONECT   92   22                                                            
CONECT   93   23                                                            
CONECT   94   24                                                            
CONECT   95   24                                                            
CONECT   96   24                                                            
CONECT   97   25                                                            
CONECT   98   25                                                            
CONECT   99   26                                                            
CONECT  100   26                                                            
CONECT  101   26                                                            
CONECT  102   30                                                            
CONECT  103   31                                                            
CONECT  104   31                                                            
CONECT  105   32                                                            
CONECT  106   32                                                            
CONECT  107   33                                                            
CONECT  108   34                                                            
CONECT  109   35                                                            
CONECT  110   38                                                            
CONECT  111   39                                                            
CONECT  112   39                                                            
CONECT  113   40                                                            
CONECT  114   40                                                            
CONECT  115   41                                                            
CONECT  116   41                                                            
CONECT  117   44                                                            
CONECT  118   44                                                            
CONECT  119   45                                                            
CONECT  120   45                                                            
CONECT  121   46                                                            
CONECT  122   49                                                            
CONECT  123   50                                                            
CONECT  124   53                                                            
CONECT  125   54                                                            
CONECT  126   54                                                            
CONECT  127   59                                                            
CONECT  128   64                                                            
CONECT  129   65                                                            
CONECT  130   66                                                            
CONECT  131   66                                                            
CONECT  132   66                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  268    0
END
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3D PDB for NP0008635 (Micropeptin HU1021)

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SMILES for NP0008635 (Micropeptin HU1021)
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[S](=O)(=O)O[H])C([H])([H])O[S](=O)(=O)O[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0008635 (Micropeptin HU1021)
InChI=1S/C40H63N9O18S2/c1-7-20(3)30-39(58)66-22(5)31(47-35(54)28(67-69(62,63)64)19-65-68(59,60)61)36(55)44-25(10-9-17-43-40(41)42)33(52)45-26-15-16-29(51)49(37(26)56)32(21(4)8-2)38(57)48(6)27(34(53)46-30)18-23-11-13-24(50)14-12-23/h11-14,20-22,25-32,50-51H,7-10,15-19H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)(H,62,63,64)/t20-,21-,22+,25-,26-,27-,28+,29+,30-,31-,32-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-Bis[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidateGenerator
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-Bis[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulphooxy)propanimidateGenerator
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-Bis[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulphooxy)propanimidic acidGenerator
Chemical FormulaC40H63N9O18S2
Average Mass1022.1100 Da
Monoisotopic Mass1021.37325 Da
IUPAC Name[(1R)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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}-2-(sulfooxy)ethoxy]sulfonic acid
Traditional Name(1R)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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}-2-(sulfooxy)ethoxysulfonic acid
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H]([C@@H](C)CC)N2[C@H](O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](COS(O)(=O)=O)OS(O)(=O)=O)[C@@H](C)OC1=O)C2=O
InChI Identifier
InChI=1S/C40H63N9O18S2/c1-7-20(3)30-39(58)66-22(5)31(47-35(54)28(67-69(62,63)64)19-65-68(59,60)61)36(55)44-25(10-9-17-43-40(41)42)33(52)45-26-15-16-29(51)49(37(26)56)32(21(4)8-2)38(57)48(6)27(34(53)46-30)18-23-11-13-24(50)14-12-23/h11-14,20-22,25-32,50-51H,7-10,15-19H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)(H,62,63,64)/t20-,21-,22+,25-,26-,27-,28+,29+,30-,31-,32-/m0/s1
InChI KeyQONBAISRUZCJFF-KMHGOLGOSA-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 aeruginosaNPAtlas
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
logP-1.2ALOGPS
logP-3.7ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)10.66ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area415.38 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity237.27 m³·mol⁻¹ChemAxon
Polarizability99.22 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA015454  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24664656  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44254790  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References