Np mrd loader

Showing NP-Card for Anacyclamide B8 (NP0008906)

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Record Information
Version1.0
Created at2020-12-09 06:23:54 UTC
Updated at2021-07-15 17:01:46 UTC
NP-MRD IDNP0008906
Secondary Accession NumbersNone
Natural Product Identification
Common NameAnacyclamide B8
Provided ByNPAtlasNPAtlas Logo
Description Anacyclamide B8 is found in Anabaena sp. 90. It was first documented in 2010 (PMID: 20008171). Based on a literature review very few articles have been published on Anacyclamide B8.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008906 (Anacyclamide B8)


  Mrv1652307012120293D          

129134  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0008906 (Anacyclamide B8)

     RDKit          3D

129134  0  0  0  0  0  0  0  0999 V2000
    0.9231    2.7197    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    3.4504   -0.4697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9334    2.5976   -1.1967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    1.5043   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941    0.3940   -1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    1.4071    0.3446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7045    2.6352    1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541    2.4278    2.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0008906 (Anacyclamide B8)


  Mrv1652307012120293D          

129134  0  0  0  0            999 V2000
    0.9231    2.7197    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    3.4504   -0.4697 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6778    1.5043   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941    0.3940   -1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    1.4071    0.3446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7045    2.6352    1.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7541    2.4278    2.3215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1396    2.2246    1.7632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4992    3.4061    0.9825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3530    4.2516    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3324   -0.9100    1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6923   -2.5741   -0.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677   -4.2598    0.2947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0634   -4.1981    1.7132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8166   -5.4539    2.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -6.4233    1.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0237   -4.0769    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -4.1663   -0.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533   -3.2760    1.1613 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4842   -3.5937    2.5917 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9520   -2.3575    3.2260 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7759   -1.4110    2.0960 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6380   -1.8281    0.9885 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -1.0872   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -0.3720   -0.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070   -0.9518   -0.4821 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2086   -2.1035   -1.2250 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4477   -1.6109   -1.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998   -0.5807    0.6020 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183    0.7355    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694    0.9419    2.3233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    1.9334    0.2092 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3871    2.2200    0.1487 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1907    1.1449   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6941    0.1402    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4709   -0.8871   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7452   -0.9063   -1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2432    0.0968   -2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767    1.1051   -1.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    3.0302    0.8454 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443    4.1948    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573    5.3160    0.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565    4.1682   -1.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1608    4.9624   -2.0544 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7817    6.3554   -1.7274 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3481    6.3397   -1.4020 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9288    4.9281   -1.3190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    4.4300   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    4.8285   -2.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176    1.8909    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031    3.3764    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    2.1955   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    4.0889    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418    2.8580   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979    1.4014   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305    2.6838    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539    3.5575    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387    3.2072    3.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    1.4673    2.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8781    2.1526    2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2121    1.2940    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3345    4.0800    3.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9689    3.9001    2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1083    5.2909   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5958    6.3462    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101    0.2920    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785   -0.4963   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8692   -1.0310    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4060   -2.6310    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8319   -0.6640   -2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2701   -2.1686   -4.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743   -4.7587   -4.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5362   -6.8073   -4.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434   -6.8719   -1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889   -4.8373   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460   -2.3904   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -5.0985   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -4.0728    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8549   -4.5032    2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0103   -2.5640    3.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729   -1.8988    3.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -0.4030    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -1.5289    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -0.0722   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423   -2.4015   -2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267   -2.9464   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432   -2.3117   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1952    6.8975   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0008906

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])N([H])C4=C([H])C([H])=C([H])C([H])=C14)C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])O[H])C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H60N12O11/c1-25-44(68)57-18-8-15-35(57)42(66)54-31(20-26-10-3-2-4-11-26)39(63)56-34(24-59)45(69)58-19-9-16-36(58)43(67)55-33(22-37(60)61)41(65)53-32(21-27-23-50-29-13-6-5-12-28(27)29)40(64)52-30(38(62)51-25)14-7-17-49-46(47)48/h2-6,10-13,23,25,30-36,50,59H,7-9,14-22,24H2,1H3,(H,51,62)(H,52,64)(H,53,65)(H,54,66)(H,55,67)(H,56,63)(H,60,61)(H4,47,48,49)/t25-,30-,31-,32-,33-,34-,35-,36-/m0/s1

> <INCHI_KEY>
SGWSHCDZVROXAU-PMKQEARUSA-N

> <FORMULA>
C46H60N12O11

> <MOLECULAR_WEIGHT>
957.059

> <EXACT_MASS>
956.4504508

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
97.79775516319236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,6S,9S,15S,18S,21S,24S,27S)-6-benzyl-18-{3-[(diaminomethylidene)amino]propyl}-3-(hydroxymethyl)-21-[(1H-indol-3-yl)methyl]-15-methyl-2,5,8,14,17,20,23,26-octaoxo-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0^{9,13}]triacontan-24-yl]acetic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-4.633500713323604

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.75212419184429

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7449466499012476

> <JCHEM_PKA_STRONGEST_BASIC>
11.484088836047777

> <JCHEM_POLAR_SURFACE_AREA>
352.9399999999999

> <JCHEM_REFRACTIVITY>
244.79400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6S,9S,15S,18S,21S,24S,27S)-6-benzyl-18-{3-[(diaminomethylidene)amino]propyl}-3-(hydroxymethyl)-21-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,14,17,20,23,26-octaoxo-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0^{9,13}]triacontan-24-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008906 (Anacyclamide B8)

     RDKit          3D

129134  0  0  0  0  0  0  0  0999 V2000
    0.9231    2.7197    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    3.4504   -0.4697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9334    2.5976   -1.1967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    1.5043   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941    0.3940   -1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    1.4071    0.3446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7045    2.6352    1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541    2.4278    2.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1396    2.2246    1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4992    3.4061    0.9825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3530    4.2516    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9559    4.0576    2.7237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7158    5.3962    0.7163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132    0.2427    1.1851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324   -0.9100    1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008906 (Anacyclamide B8)

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       0.923   2.720   0.434  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.022   3.450  -0.470  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.933   2.598  -1.197  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.678   1.504  -0.748  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.494   0.394  -1.374  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.663   1.407   0.345  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.704   2.635   1.242  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.754   2.428   2.321  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.140   2.225   1.763  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.499   3.406   0.983  0.00  0.00           N+0
HETATM   11  C   UNK     0      -6.353   4.252   1.453  0.00  0.00           C+0
HETATM   12  N   UNK     0      -6.956   4.058   2.724  0.00  0.00           N+0
HETATM   13  N   UNK     0      -6.716   5.396   0.716  0.00  0.00           N+0
HETATM   14  N   UNK     0      -2.513   0.243   1.185  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.332  -0.910   1.192  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.635  -1.465   2.316  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.833  -1.460  -0.084  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.267  -1.933   0.034  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.742  -2.434  -1.239  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.490  -1.690  -2.172  0.00  0.00           C+0
HETATM   21  N   UNK     0      -6.732  -2.445  -3.245  0.00  0.00           N+0
HETATM   22  C   UNK     0      -6.196  -3.662  -3.103  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.184  -4.779  -3.923  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.558  -5.926  -3.525  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.942  -5.940  -2.289  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.950  -4.836  -1.472  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.578  -3.651  -1.848  0.00  0.00           C+0
HETATM   28  N   UNK     0      -2.954  -2.318  -0.810  0.00  0.00           N+0
HETATM   29  C   UNK     0      -1.816  -3.038  -0.498  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.692  -2.574  -0.997  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.568  -4.260   0.295  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.063  -4.198   1.713  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.817  -5.454   2.419  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.296  -6.423   1.867  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.204  -5.512   3.777  0.00  0.00           O+0
HETATM   36  N   UNK     0      -0.187  -4.731   0.174  0.00  0.00           N+0
HETATM   37  C   UNK     0       1.024  -4.077   0.166  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.705  -4.166  -0.951  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.753  -3.276   1.161  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.484  -3.594   2.592  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.952  -2.357   3.226  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.776  -1.411   2.096  0.00  0.00           C+0
HETATM   43  N   UNK     0       1.638  -1.828   0.989  0.00  0.00           N+0
HETATM   44  C   UNK     0       2.230  -1.087  -0.035  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.402  -0.372  -0.739  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.607  -0.952  -0.482  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.209  -2.103  -1.225  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.448  -1.611  -1.714  0.00  0.00           O+0
HETATM   49  N   UNK     0       4.500  -0.581   0.602  0.00  0.00           N+0
HETATM   50  C   UNK     0       4.718   0.736   1.062  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.769   0.942   2.323  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.900   1.933   0.209  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.387   2.220   0.149  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.191   1.145  -0.415  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.694   0.140   0.379  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.471  -0.887  -0.162  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.745  -0.906  -1.515  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.243   0.097  -2.314  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.477   1.105  -1.761  0.00  0.00           C+0
HETATM   60  N   UNK     0       4.186   3.030   0.845  0.00  0.00           N+0
HETATM   61  C   UNK     0       3.744   4.195   0.162  0.00  0.00           C+0
HETATM   62  O   UNK     0       3.857   5.316   0.738  0.00  0.00           O+0
HETATM   63  C   UNK     0       3.156   4.168  -1.189  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.161   4.962  -2.054  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.782   6.355  -1.727  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.348   6.340  -1.402  0.00  0.00           C+0
HETATM   67  N   UNK     0       1.929   4.928  -1.319  0.00  0.00           N+0
HETATM   68  C   UNK     0       0.621   4.430  -1.377  0.00  0.00           C+0
HETATM   69  O   UNK     0      -0.179   4.829  -2.309  0.00  0.00           O+0
HETATM   70  H   UNK     0       0.318   1.891   0.914  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.203   3.376   1.270  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.724   2.196  -0.076  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.676   4.089   0.204  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.042   2.858  -2.237  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.698   1.401  -0.125  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.730   2.684   1.777  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.954   3.558   0.717  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.739   3.207   3.085  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.493   1.467   2.850  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.878   2.153   2.610  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.212   1.294   1.199  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.335   4.080   3.559  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.969   3.900   2.816  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.108   5.291  -0.231  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.596   6.346   1.110  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.710   0.292   1.863  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.978  -0.496  -0.719  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.869  -1.031   0.321  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.406  -2.631   0.885  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.832  -0.664  -2.069  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.270  -2.169  -4.120  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.674  -4.759  -4.900  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.536  -6.807  -4.149  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.443  -6.872  -1.982  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.489  -4.837  -0.515  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.246  -2.390  -1.874  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.225  -5.098  -0.138  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.169  -4.073   1.656  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.670  -3.317   2.246  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.679  -5.986   4.483  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.114  -5.808   0.053  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.882  -3.441   1.068  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.855  -4.503   2.718  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.414  -3.863   3.185  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.010  -2.564   3.777  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.673  -1.899   3.965  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.917  -0.403   2.463  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.278  -1.529   1.729  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.696  -0.072  -1.200  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.642  -2.401  -2.109  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.527  -2.946  -0.562  0.00  0.00           H+0
HETATM  112  H   UNK     0       6.143  -2.312  -1.724  0.00  0.00           H+0
HETATM  113  H   UNK     0       5.029  -1.366   1.089  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.456   1.792  -0.800  0.00  0.00           H+0
HETATM  115  H   UNK     0       6.693   2.533   1.184  0.00  0.00           H+0
HETATM  116  H   UNK     0       6.478   3.178  -0.450  0.00  0.00           H+0
HETATM  117  H   UNK     0       7.502   0.127   1.426  0.00  0.00           H+0
HETATM  118  H   UNK     0       8.876  -1.683   0.439  0.00  0.00           H+0
HETATM  119  H   UNK     0       9.345  -1.688  -1.975  0.00  0.00           H+0
HETATM  120  H   UNK     0       8.441   0.104  -3.375  0.00  0.00           H+0
HETATM  121  H   UNK     0       7.105   1.873  -2.430  0.00  0.00           H+0
HETATM  122  H   UNK     0       3.965   2.987   1.887  0.00  0.00           H+0
HETATM  123  H   UNK     0       3.135   3.188  -1.670  0.00  0.00           H+0
HETATM  124  H   UNK     0       4.033   4.718  -3.108  0.00  0.00           H+0
HETATM  125  H   UNK     0       5.197   4.804  -1.680  0.00  0.00           H+0
HETATM  126  H   UNK     0       3.972   6.981  -2.635  0.00  0.00           H+0
HETATM  127  H   UNK     0       4.435   6.796  -0.942  0.00  0.00           H+0
HETATM  128  H   UNK     0       2.195   6.898  -0.470  0.00  0.00           H+0
HETATM  129  H   UNK     0       1.769   6.810  -2.253  0.00  0.00           H+0
CONECT    1    2   70   71   72                                             
CONECT    2    1    3   68   73                                             
CONECT    3    2    4   74                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   14   75                                             
CONECT    7    6    8   76   77                                             
CONECT    8    7    9   78   79                                             
CONECT    9    8   10   80   81                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   82   83                                                  
CONECT   13   11   84   85                                                  
CONECT   14    6   15   86                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   28   87                                             
CONECT   18   17   19   88   89                                             
CONECT   19   18   20   27                                                  
CONECT   20   19   21   90                                                  
CONECT   21   20   22   91                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   92                                                  
CONECT   24   23   25   93                                                  
CONECT   25   24   26   94                                                  
CONECT   26   25   27   95                                                  
CONECT   27   26   19   22                                                  
CONECT   28   17   29   96                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36   97                                             
CONECT   32   31   33   98   99                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33  100                                                       
CONECT   36   31   37  101                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43  102                                             
CONECT   40   39   41  103  104                                             
CONECT   41   40   42  105  106                                             
CONECT   42   41   43  107  108                                             
CONECT   43   42   44   39                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   49  109                                             
CONECT   47   46   48  110  111                                             
CONECT   48   47  112                                                       
CONECT   49   46   50  113                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   60  114                                             
CONECT   53   52   54  115  116                                             
CONECT   54   53   55   59                                                  
CONECT   55   54   56  117                                                  
CONECT   56   55   57  118                                                  
CONECT   57   56   58  119                                                  
CONECT   58   57   59  120                                                  
CONECT   59   58   54  121                                                  
CONECT   60   52   61  122                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   67  123                                             
CONECT   64   63   65  124  125                                             
CONECT   65   64   66  126  127                                             
CONECT   66   65   67  128  129                                             
CONECT   67   66   68   63                                                  
CONECT   68   67   69    2                                                  
CONECT   69   68                                                            
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    2                                                            
CONECT   74    3                                                            
CONECT   75    6                                                            
CONECT   76    7                                                            
CONECT   77    7                                                            
CONECT   78    8                                                            
CONECT   79    8                                                            
CONECT   80    9                                                            
CONECT   81    9                                                            
CONECT   82   12                                                            
CONECT   83   12                                                            
CONECT   84   13                                                            
CONECT   85   13                                                            
CONECT   86   14                                                            
CONECT   87   17                                                            
CONECT   88   18                                                            
CONECT   89   18                                                            
CONECT   90   20                                                            
CONECT   91   21                                                            
CONECT   92   23                                                            
CONECT   93   24                                                            
CONECT   94   25                                                            
CONECT   95   26                                                            
CONECT   96   28                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   32                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   40                                                            
CONECT  105   41                                                            
CONECT  106   41                                                            
CONECT  107   42                                                            
CONECT  108   42                                                            
CONECT  109   46                                                            
CONECT  110   47                                                            
CONECT  111   47                                                            
CONECT  112   48                                                            
CONECT  113   49                                                            
CONECT  114   52                                                            
CONECT  115   53                                                            
CONECT  116   53                                                            
CONECT  117   55                                                            
CONECT  118   56                                                            
CONECT  119   57                                                            
CONECT  120   58                                                            
CONECT  121   59                                                            
CONECT  122   60                                                            
CONECT  123   63                                                            
CONECT  124   64                                                            
CONECT  125   64                                                            
CONECT  126   65                                                            
CONECT  127   65                                                            
CONECT  128   66                                                            
CONECT  129   66                                                            
MASTER        0    0    0    0    0    0    0    0  129    0  268    0
END
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3D PDB for NP0008906 (Anacyclamide B8)

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SMILES for NP0008906 (Anacyclamide B8)
[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])N([H])C4=C([H])C([H])=C([H])C([H])=C14)C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])O[H])C([H])([H])C([H])([H])C2([H])[H]
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INCHI for NP0008906 (Anacyclamide B8)
InChI=1S/C46H60N12O11/c1-25-44(68)57-18-8-15-35(57)42(66)54-31(20-26-10-3-2-4-11-26)39(63)56-34(24-59)45(69)58-19-9-16-36(58)43(67)55-33(22-37(60)61)41(65)53-32(21-27-23-50-29-13-6-5-12-28(27)29)40(64)52-30(38(62)51-25)14-7-17-49-46(47)48/h2-6,10-13,23,25,30-36,50,59H,7-9,14-22,24H2,1H3,(H,51,62)(H,52,64)(H,53,65)(H,54,66)(H,55,67)(H,56,63)(H,60,61)(H4,47,48,49)/t25-,30-,31-,32-,33-,34-,35-,36-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
2-[(3S,6S,9S,15S,18S,21S,24S,27S)-6-Benzyl-18-(3-carbamimidamidopropyl)-5,8,17,20,23,26-hexahydroxy-3-(hydroxymethyl)-21-[(1H-indol-3-yl)methyl]-15-methyl-2,14-dioxo-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0,]triaconta-4,7,16,19,22,25-hexaen-24-yl]acetateGenerator
Chemical FormulaC46H60N12O11
Average Mass957.0590 Da
Monoisotopic Mass956.45045 Da
IUPAC Name2-[(3S,6S,9S,15S,18S,21S,24S,27S)-6-benzyl-18-{3-[(diaminomethylidene)amino]propyl}-3-(hydroxymethyl)-21-[(1H-indol-3-yl)methyl]-15-methyl-2,5,8,14,17,20,23,26-octaoxo-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0^{9,13}]triacontan-24-yl]acetic acid
Traditional Name[(3S,6S,9S,15S,18S,21S,24S,27S)-6-benzyl-18-{3-[(diaminomethylidene)amino]propyl}-3-(hydroxymethyl)-21-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,14,17,20,23,26-octaoxo-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0^{9,13}]triacontan-24-yl]acetic acid
CAS Registry NumberNot Available
SMILES
C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C1=O
InChI Identifier
InChI=1S/C46H60N12O11/c1-25-44(68)57-18-8-15-35(57)42(66)54-31(20-26-10-3-2-4-11-26)39(63)56-34(24-59)45(69)58-19-9-16-36(58)43(67)55-33(22-37(60)61)41(65)53-32(21-27-23-50-29-13-6-5-12-28(27)29)40(64)52-30(38(62)51-25)14-7-17-49-46(47)48/h2-6,10-13,23,25,30-36,50,59H,7-9,14-22,24H2,1H3,(H,51,62)(H,52,64)(H,53,65)(H,54,66)(H,55,67)(H,56,63)(H,60,61)(H4,47,48,49)/t25-,30-,31-,32-,33-,34-,35-,36-/m0/s1
InChI KeySGWSHCDZVROXAU-PMKQEARUSA-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
Anabaena sp. 90NPAtlas
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
logP0.09ALOGPS
logP-4.6ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.74ChemAxon
pKa (Strongest Basic)11.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area352.94 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity244.79 m³·mol⁻¹ChemAxon
Polarizability97.8 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA028850  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID64849018  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146684867  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Leikoski N, Fewer DP, Jokela J, Wahlsten M, Rouhiainen L, Sivonen K: Highly diverse cyanobactins in strains of the genus Anabaena. Appl Environ Microbiol. 2010 Feb;76(3):701-9. doi: 10.1128/AEM.01061-09. Epub 2009 Dec 11. [PubMed:20008171  ]