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Showing NP-Card for Anabaenopeptin SA8 (NP0015727)

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Record Information
Version2.0
Created at2021-01-06 00:55:00 UTC
Updated at2021-07-15 17:20:46 UTC
NP-MRD IDNP0015727
Secondary Accession NumbersNone
Natural Product Identification
Common NameAnabaenopeptin SA8
Provided ByNPAtlasNPAtlas Logo
Description Anabaenopeptin SA8 is found in Nostoc sp. Based on a literature review very few articles have been published on (2S,3R)-2-({[(3S,6S,9S,12R,15R)-3-benzyl-12-[(2S)-butan-2-yl]-2,5,11,14-tetrahydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-7-methyl-8-oxo-9-(4-phenylbutyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0015727 (Anabaenopeptin SA8)


  Mrv1652307042107113D          

128130  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0015727 (Anabaenopeptin SA8)

     RDKit          3D

128130  0  0  0  0  0  0  0  0999 V2000
   -0.5043   -3.7597   -2.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -4.2523   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -3.4667   -0.3177 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7302   -4.2812    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -2.0484   -0.0118 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8538    0.2296   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0015727 (Anabaenopeptin SA8)


  Mrv1652307042107113D          

128130  0  0  0  0            999 V2000
   -0.5043   -3.7597   -2.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -4.2523   -1.2318 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6203   -3.4667   -0.3177 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7302   -4.2812    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -2.0484   -0.0118 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3792   -1.1110   -1.0778 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    0.2296   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    1.0539   -1.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    0.7919   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1972    0.0482   -0.3446 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062    0.5079   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9732    0.0587   -0.8634 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1552    0.2350   -2.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    0.0249   -3.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4968    1.2502    1.0344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4841    1.9008    1.9110 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2496    3.3295    2.2614 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1047    4.0087    1.5775 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3632    4.1741    0.1703 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9995    4.4194   -2.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    4.3001   -0.9172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4804    5.5804   -1.5775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0860    6.8108   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684    7.3739    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272    8.5504    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696    9.2184    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    8.6811   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4199    2.5949    1.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810    2.1049   -0.2531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1198    2.8283   -1.1834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1651    3.6159   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8901    4.9277   -0.0609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3371    3.1772   -0.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275    1.1327    0.4569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7392    1.6191    1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966   -0.2170    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4159   -0.6281   -0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0773   -1.1578   -0.2737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6730   -2.5474   -0.3620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3019   -3.0406    0.8884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8539   -4.4389    0.7819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7914   -5.4764    0.4578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3707   -6.8359    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8372   -7.3953   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3747   -8.6586   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4535   -9.4112    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946   -8.8787    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4543   -7.5918    1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967   -1.0787    0.6744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -1.8270    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -2.4440    2.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758   -3.0781   -2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -3.4184   -3.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3555   -5.2481   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -4.5911   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127   -3.4660   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -4.5510    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685   -5.1758    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -3.5982    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946   -1.7412    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372   -1.4054   -2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    1.7879   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400   -0.9945   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020   -1.3966   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701    1.0872   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6058    1.6685   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146   -0.4044   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4857   -2.8822   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9857   -2.6256   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667   -2.2345   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1033   -1.3367    1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2615    0.0819    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0906   -1.2700    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1428   -2.7153    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0801   -2.0415    2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    0.3562    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    1.9694    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441    1.7995    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    1.3410    2.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785    3.9496    2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583    3.4475    3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    5.0504    2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458    3.5105    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0015727

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H66N8O9/c1-6-28(3)37-42(58)48-33(24-15-14-20-30-18-10-8-11-19-30)43(59)53(5)35(27-36(46)54)41(57)49-34(26-31-21-12-9-13-22-31)39(55)47-25-17-16-23-32(40(56)51-37)50-45(62)52-38(44(60)61)29(4)7-2/h8-13,18-19,21-22,28-29,32-35,37-38H,6-7,14-17,20,23-27H2,1-5H3,(H2,46,54)(H,47,55)(H,48,58)(H,49,57)(H,51,56)(H,60,61)(H2,50,52,62)/t28-,29+,32+,33-,34-,35-,37+,38-/m0/s1

> <INCHI_KEY>
JLWBGMDBXPZRMZ-USASGOJWSA-N

> <FORMULA>
C45H66N8O9

> <MOLECULAR_WEIGHT>
863.07

> <EXACT_MASS>
862.495275737

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
94.02635546178631

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-({[(3S,6S,9S,12R,15R)-3-benzyl-12-[(2S)-butan-2-yl]-6-(carbamoylmethyl)-7-methyl-2,5,8,11,14-pentaoxo-9-(4-phenylbutyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
3.0266370556666686

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.911209413566198

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.877654916183257

> <JCHEM_POLAR_SURFACE_AREA>
258.23

> <JCHEM_REFRACTIVITY>
230.38340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-({[(3S,6S,9S,12R,15R)-3-benzyl-12-[(2S)-butan-2-yl]-6-(carbamoylmethyl)-7-methyl-2,5,8,11,14-pentaoxo-9-(4-phenylbutyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0015727 (Anabaenopeptin SA8)

     RDKit          3D

128130  0  0  0  0  0  0  0  0999 V2000
   -0.5043   -3.7597   -2.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -4.2523   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -3.4667   -0.3177 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7302   -4.2812    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -2.0484   -0.0118 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3792   -1.1110   -1.0778 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    0.2296   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    1.0539   -1.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    0.7919   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1972    0.0482   -0.3446 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062    0.5079   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    1.7064   -0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077   -0.3874   -0.6227 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732    0.0587   -0.8634 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1552    0.2350   -2.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    0.0249   -3.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4145    0.6551   -2.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218   -0.8239   -0.3121 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0015727 (Anabaenopeptin SA8)

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      -0.504  -3.760  -2.589  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.206  -4.252  -1.232  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.620  -3.467  -0.318  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.730  -4.281   0.993  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.324  -2.048  -0.012  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.379  -1.111  -1.078  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.854   0.230  -1.034  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.147   1.054  -1.736  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.992   0.792  -0.327  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.197   0.048  -0.345  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.506   0.508  -0.610  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.707   1.706  -0.838  0.00  0.00           O+0
HETATM   13  N   UNK     0       5.608  -0.387  -0.623  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.973   0.059  -0.863  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.155   0.235  -2.362  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.249   0.025  -3.180  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.415   0.655  -2.810  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.022  -0.824  -0.312  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.963  -2.232  -0.909  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.009  -0.874   1.180  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.150  -1.829   1.602  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.497   1.250   1.034  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.484   1.901   1.911  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.250   3.329   2.261  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.105   4.009   1.577  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.363   4.174   0.170  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.449   4.292  -0.877  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.000   4.419  -2.058  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.000   4.300  -0.917  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.480   5.580  -1.577  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.086   6.811  -0.932  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.868   7.374   0.077  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.527   8.550   0.699  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.370   9.218   0.328  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.412   8.681  -0.662  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.056   7.483  -1.289  0.00  0.00           C+0
HETATM   37  N   UNK     0      -1.675   4.109   0.330  0.00  0.00           N+0
HETATM   38  C   UNK     0      -2.418   2.946   0.655  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.420   2.595   1.891  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.181   2.105  -0.253  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.120   2.828  -1.183  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.165   3.616  -0.522  0.00  0.00           C+0
HETATM   43  N   UNK     0      -4.890   4.928  -0.061  0.00  0.00           N+0
HETATM   44  O   UNK     0      -6.337   3.177  -0.332  0.00  0.00           O+0
HETATM   45  N   UNK     0      -4.027   1.133   0.457  0.00  0.00           N+0
HETATM   46  C   UNK     0      -4.739   1.619   1.621  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.197  -0.217   0.055  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.416  -0.628  -0.024  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.077  -1.158  -0.274  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.673  -2.547  -0.362  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.302  -3.041   0.888  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.854  -4.439   0.782  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.791  -5.476   0.458  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.371  -6.836   0.373  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.837  -7.395  -0.797  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.375  -8.659  -0.859  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.454  -9.411   0.311  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.995  -8.879   1.498  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.454  -7.592   1.524  0.00  0.00           C+0
HETATM   60  N   UNK     0      -1.997  -1.079   0.674  0.00  0.00           N+0
HETATM   61  C   UNK     0      -0.862  -1.827   0.883  0.00  0.00           C+0
HETATM   62  O   UNK     0      -0.762  -2.444   2.010  0.00  0.00           O+0
HETATM   63  H   UNK     0      -1.376  -3.078  -2.692  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.416  -3.418  -3.093  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.799  -4.683  -3.210  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.356  -5.248  -1.374  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.117  -4.591  -0.669  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.713  -3.466  -0.722  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.289  -4.551   1.292  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.369  -5.176   0.815  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.178  -3.598   1.736  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.195  -1.741   0.686  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.037  -1.405  -2.025  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.258   1.788  -0.838  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.140  -0.995  -0.142  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.402  -1.397  -0.448  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.070   1.087  -0.483  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.606   1.669  -2.713  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.015  -0.404  -0.631  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.486  -2.882  -0.161  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.986  -2.626  -1.068  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.467  -2.235  -1.903  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.103  -1.337   1.607  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.261   0.082   1.677  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.091  -1.270   1.315  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.143  -2.715   0.961  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.080  -2.042   2.673  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.041   0.356   1.532  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.665   1.969   0.781  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.544   1.800   1.558  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.443   1.341   2.924  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.179   3.950   2.031  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.158   3.447   3.389  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.072   5.050   2.076  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.146   3.510   1.728  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.422   4.212  -0.096  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.287   3.438  -1.622  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.598   5.555  -1.612  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.143   5.527  -2.640  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.770   6.866   0.367  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.168   8.954   1.484  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.090  10.161   0.821  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.312   9.210  -0.942  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.720   7.131  -2.064  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.619   4.883   1.041  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.454   1.548  -0.914  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.617   3.455  -1.947  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.669   2.054  -1.815  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.590   5.016   0.958  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.949   5.800  -0.599  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.785   1.239   1.536  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.332   1.196   2.587  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.694   2.701   1.752  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.745  -0.888  -1.303  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.013  -3.279  -0.798  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.514  -2.425  -1.113  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.107  -2.412   1.304  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.536  -3.086   1.727  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.627  -4.450  -0.008  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.321  -4.779   1.729  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.922  -5.400   1.131  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.405  -5.235  -0.573  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.786  -6.825  -1.724  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.732  -9.057  -1.815  0.00  0.00           H+0
HETATM  125  H   UNK     0      -5.884 -10.403   0.232  0.00  0.00           H+0
HETATM  126  H   UNK     0      -5.071  -9.479   2.385  0.00  0.00           H+0
HETATM  127  H   UNK     0      -4.109  -7.225   2.478  0.00  0.00           H+0
HETATM  128  H   UNK     0      -2.139  -0.244   1.363  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    1    3   66   67                                             
CONECT    3    2    4    5   68                                             
CONECT    4    3   69   70   71                                             
CONECT    5    3    6   61   72                                             
CONECT    6    5    7   73                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   22   74                                             
CONECT   10    9   11   75                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   76                                                  
CONECT   14   13   15   18   77                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   78                                                       
CONECT   18   14   19   20   79                                             
CONECT   19   18   80   81   82                                             
CONECT   20   18   21   83   84                                             
CONECT   21   20   85   86   87                                             
CONECT   22    9   23   88   89                                             
CONECT   23   22   24   90   91                                             
CONECT   24   23   25   92   93                                             
CONECT   25   24   26   94   95                                             
CONECT   26   25   27   96                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   37   97                                             
CONECT   30   29   31   98   99                                             
CONECT   31   30   32   36                                                  
CONECT   32   31   33  100                                                  
CONECT   33   32   34  101                                                  
CONECT   34   33   35  102                                                  
CONECT   35   34   36  103                                                  
CONECT   36   35   31  104                                                  
CONECT   37   29   38  105                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45  106                                             
CONECT   41   40   42  107  108                                             
CONECT   42   41   43   44                                                  
CONECT   43   42  109  110                                                  
CONECT   44   42                                                            
CONECT   45   40   46   47                                                  
CONECT   46   45  111  112  113                                             
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   60  114                                             
CONECT   50   49   51  115  116                                             
CONECT   51   50   52  117  118                                             
CONECT   52   51   53  119  120                                             
CONECT   53   52   54  121  122                                             
CONECT   54   53   55   59                                                  
CONECT   55   54   56  123                                                  
CONECT   56   55   57  124                                                  
CONECT   57   56   58  125                                                  
CONECT   58   57   59  126                                                  
CONECT   59   58   54  127                                                  
CONECT   60   49   61  128                                                  
CONECT   61   60   62    5                                                  
CONECT   62   61                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    2                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    4                                                            
CONECT   71    4                                                            
CONECT   72    5                                                            
CONECT   73    6                                                            
CONECT   74    9                                                            
CONECT   75   10                                                            
CONECT   76   13                                                            
CONECT   77   14                                                            
CONECT   78   17                                                            
CONECT   79   18                                                            
CONECT   80   19                                                            
CONECT   81   19                                                            
CONECT   82   19                                                            
CONECT   83   20                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   21                                                            
CONECT   87   21                                                            
CONECT   88   22                                                            
CONECT   89   22                                                            
CONECT   90   23                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   24                                                            
CONECT   94   25                                                            
CONECT   95   25                                                            
CONECT   96   26                                                            
CONECT   97   29                                                            
CONECT   98   30                                                            
CONECT   99   30                                                            
CONECT  100   32                                                            
CONECT  101   33                                                            
CONECT  102   34                                                            
CONECT  103   35                                                            
CONECT  104   36                                                            
CONECT  105   37                                                            
CONECT  106   40                                                            
CONECT  107   41                                                            
CONECT  108   41                                                            
CONECT  109   43                                                            
CONECT  110   43                                                            
CONECT  111   46                                                            
CONECT  112   46                                                            
CONECT  113   46                                                            
CONECT  114   49                                                            
CONECT  115   50                                                            
CONECT  116   50                                                            
CONECT  117   51                                                            
CONECT  118   51                                                            
CONECT  119   52                                                            
CONECT  120   52                                                            
CONECT  121   53                                                            
CONECT  122   53                                                            
CONECT  123   55                                                            
CONECT  124   56                                                            
CONECT  125   57                                                            
CONECT  126   58                                                            
CONECT  127   59                                                            
CONECT  128   60                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  260    0
END
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3D PDB for NP0015727 (Anabaenopeptin SA8)

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SMILES for NP0015727 (Anabaenopeptin SA8)
[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
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INCHI for NP0015727 (Anabaenopeptin SA8)
InChI=1S/C45H66N8O9/c1-6-28(3)37-42(58)48-33(24-15-14-20-30-18-10-8-11-19-30)43(59)53(5)35(27-36(46)54)41(57)49-34(26-31-21-12-9-13-22-31)39(55)47-25-17-16-23-32(40(56)51-37)50-45(62)52-38(44(60)61)29(4)7-2/h8-13,18-19,21-22,28-29,32-35,37-38H,6-7,14-17,20,23-27H2,1-5H3,(H2,46,54)(H,47,55)(H,48,58)(H,49,57)(H,51,56)(H,60,61)(H2,50,52,62)/t28-,29+,32+,33-,34-,35-,37+,38-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S,3R)-2-({[(3S,6S,9S,12R,15R)-3-benzyl-12-[(2S)-butan-2-yl]-2,5,11,14-tetrahydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-7-methyl-8-oxo-9-(4-phenylbutyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-methylpentanoateGenerator
Chemical FormulaC45H66N8O9
Average Mass863.0700 Da
Monoisotopic Mass862.49528 Da
IUPAC Name(2S,3R)-2-({[(3S,6S,9S,12R,15R)-3-benzyl-12-[(2S)-butan-2-yl]-6-(carbamoylmethyl)-7-methyl-2,5,8,11,14-pentaoxo-9-(4-phenylbutyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid
Traditional Name(2S,3R)-2-({[(3S,6S,9S,12R,15R)-3-benzyl-12-[(2S)-butan-2-yl]-6-(carbamoylmethyl)-7-methyl-2,5,8,11,14-pentaoxo-9-(4-phenylbutyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCCCC2=CC=CC=C2)NC(=O)[C@H](NC1=O)[C@@H](C)CC)C(O)=O
InChI Identifier
InChI=1S/C45H66N8O9/c1-6-28(3)37-42(58)48-33(24-15-14-20-30-18-10-8-11-19-30)43(59)53(5)35(27-36(46)54)41(57)49-34(26-31-21-12-9-13-22-31)39(55)47-25-17-16-23-32(40(56)51-37)50-45(62)52-38(44(60)61)29(4)7-2/h8-13,18-19,21-22,28-29,32-35,37-38H,6-7,14-17,20,23-27H2,1-5H3,(H2,46,54)(H,47,55)(H,48,58)(H,49,57)(H,51,56)(H,60,61)(H2,50,52,62)/t28-,29+,32+,33-,34-,35-,37+,38-/m0/s1
InChI KeyJLWBGMDBXPZRMZ-USASGOJWSA-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
Nostoc sp.NPAtlas
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
logP2.49ALOGPS
logP3.03ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)3.88ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area258.23 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity230.38 m³·mol⁻¹ChemAxon
Polarizability94.03 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA028903  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146684915  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References