Np mrd loader

Showing NP-Card for AM-2604 A (NP0022067)

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Record Information
Version2.0
Created at2021-01-06 07:17:28 UTC
Updated at2021-07-15 17:38:02 UTC
NP-MRD IDNP0022067
Secondary Accession NumbersNone
Natural Product Identification
Common NameAM-2604 A
Provided ByNPAtlasNPAtlas Logo
DescriptionVirustomycin A is also known as am-2604 a. AM-2604 A is found in Streptomyces. AM-2604 A was first documented in 1982 (PMID: 7166528). Based on a literature review very few articles have been published on Virustomycin A.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0022067 (AM-2604 A)


  Mrv1652307042108033D          

134136  0  0  0  0            999 V2000
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    3.0689   -0.4723   -2.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0022067 (AM-2604 A)

     RDKit          3D

134136  0  0  0  0  0  0  0  0999 V2000
    2.4270   -4.3980   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -3.6847    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0022067 (AM-2604 A)


  Mrv1652307042108033D          

134136  0  0  0  0            999 V2000
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   14.4331    0.4691    2.3402 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0022067

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(N([H])C(=O)C(\[H])=C(/[H])C(=O)O[C@]2([H])C([H])([H])[C@@](O[H])(O[C@]([H])(C(\[H])=C(\[H])C([H])([H])[H])[C@@]2([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)\C(OC([H])([H])[H])=C(\[H])/C(=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@]2([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])C(=O)C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H71NO14/c1-12-15-36-30(7)39(61-41(53)21-20-40(52)49-42-34(50)18-19-35(42)51)25-48(58,63-36)32(9)45(56)31(8)46-37(59-10)17-14-16-26(3)22-28(5)43(54)33(13-2)44(55)29(6)23-27(4)24-38(60-11)47(57)62-46/h12,14-17,20-21,23-24,28-33,36-37,39,43-46,50,54-56,58H,13,18-19,22,25H2,1-11H3,(H,49,52)/b15-12-,17-14-,21-20+,26-16-,27-23-,38-24+/t28-,29-,30-,31+,32+,33+,36-,37+,39-,43+,44-,45-,46-,48-/m1/s1

> <INCHI_KEY>
YIKWIQAIKGWYCF-SRBICYAVSA-N

> <FORMULA>
C48H71NO14

> <MOLECULAR_WEIGHT>
886.089

> <EXACT_MASS>
885.48745597

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
96.67950744067856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10S,11S,12R,13R,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(1Z)-prop-1-en-1-yl]oxan-4-yl (2E)-3-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]prop-2-enoate

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
5.266560168333335

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.67830012267813

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.590589953776307

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9683564299578915

> <JCHEM_POLAR_SURFACE_AREA>
227.60999999999999

> <JCHEM_REFRACTIVITY>
243.7913000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10S,11S,12R,13R,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(1Z)-prop-1-en-1-yl]oxan-4-yl (2E)-3-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0022067 (AM-2604 A)

     RDKit          3D

134136  0  0  0  0  0  0  0  0999 V2000
    2.4270   -4.3980   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0022067 (AM-2604 A)

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       2.427  -4.398  -0.294  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.782  -3.685   0.850  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.962  -2.386   0.994  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.794  -1.579   0.054  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.000  -0.665  -0.570  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.561   0.194  -1.446  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.069  -0.472  -2.592  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.577   1.219  -1.972  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.526   2.091  -2.904  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.557   0.744  -2.898  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.190   1.968  -3.219  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.470  -0.258  -2.713  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.144  -0.346  -4.153  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.676   0.022  -1.804  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.480  -1.077  -1.912  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.606  -1.682  -1.735  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.694  -2.571  -0.781  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.859  -1.552  -2.447  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.640  -2.719  -2.716  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.253  -3.494  -1.745  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.377  -0.422  -2.899  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.932   0.900  -2.842  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.388   1.578  -4.098  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.019   1.694  -1.800  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.555   1.488  -0.500  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.737   2.923   0.073  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.830   0.857  -0.176  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.241  -0.319  -0.654  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.043   0.907   1.323  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.505   1.184   1.663  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.444   0.163   1.144  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.503  -0.161   2.171  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.621  -0.845   2.734  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.470  -1.072   1.629  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.185  -2.483   1.665  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.275  -1.350   2.407  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.293  -0.427   2.886  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.613   0.645   3.897  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.006  -0.434   2.484  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.366  -1.289   1.543  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.034  -0.994   0.295  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.247   0.306  -0.395  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.189   1.097   0.226  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.595   2.229   0.723  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.708   0.946  -0.807  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.632  -0.053  -0.195  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.775   0.472   0.408  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.049   0.002   0.163  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.113  -0.978  -0.640  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.291   0.520   0.732  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.370   1.521   1.534  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.633   2.049   2.113  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.364   3.104   2.861  0.00  0.00           O+0
HETATM   54  N   UNK     0      10.878   1.602   1.958  0.00  0.00           N+0
HETATM   55  C   UNK     0      12.170   1.148   1.805  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.481   0.046   1.070  0.00  0.00           C+0
HETATM   57  O   UNK     0      11.596  -0.734   0.409  0.00  0.00           O+0
HETATM   58  C   UNK     0      13.940  -0.211   1.075  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.433   0.469   2.340  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.465   1.637   2.303  0.00  0.00           C+0
HETATM   61  O   UNK     0      13.786   2.779   2.648  0.00  0.00           O+0
HETATM   62  C   UNK     0       3.822  -0.791   0.886  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.700  -1.712   1.668  0.00  0.00           C+0
HETATM   64  H   UNK     0       3.518  -4.374  -0.260  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.121  -5.458  -0.216  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.985  -4.041  -1.262  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.159  -4.194   1.589  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.491  -1.872   1.819  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.323  -2.220  -0.692  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.360  -1.098  -2.845  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.351   1.938  -1.200  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.228   1.408  -3.394  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.881   2.596  -3.627  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.031   2.854  -2.295  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.091   0.556  -3.896  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.008   2.232  -4.122  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.181  -1.292  -2.532  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.141   0.670  -4.578  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.151  -0.750  -4.040  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.519  -1.012  -4.742  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.099   0.970  -2.196  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.990  -2.991  -1.117  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.821  -4.299  -2.295  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.551  -4.062  -1.090  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.337  -0.615  -3.480  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.632   2.673  -4.091  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.810   1.119  -5.014  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.305   1.536  -4.155  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.559   2.693  -1.993  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.764   1.138   0.191  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.317   3.606  -0.717  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.806   3.198   0.123  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.147   3.080   0.967  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.654   1.571  -0.540  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.994  -0.354  -1.285  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.581   1.895   1.638  0.00  0.00           H+0
HETATM   97  H   UNK     0      -8.504   1.280   2.793  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.814   2.184   1.299  0.00  0.00           H+0
HETATM   99  H   UNK     0     -10.142   0.627   0.402  0.00  0.00           H+0
HETATM  100  H   UNK     0      -9.007  -0.791   0.825  0.00  0.00           H+0
HETATM  101  H   UNK     0     -10.132  -0.120   1.992  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.066   0.304   3.083  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.367  -1.320   3.550  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.364  -1.026   0.522  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.248  -2.807   2.723  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.133  -2.329   1.163  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.581  -3.220   1.133  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.704  -2.190   1.879  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.647  -1.955   3.332  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.754   1.010   4.444  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.324   0.264   4.681  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.011   1.500   3.321  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.371   0.292   3.073  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.993  -2.316   1.852  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.562  -1.805  -0.308  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.252   0.801  -0.337  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.093   2.856  -0.069  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.831   2.024   1.470  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.358   2.913   1.160  0.00  0.00           H+0
HETATM  120  H   UNK     0       4.286   1.499  -1.598  0.00  0.00           H+0
HETATM  121  H   UNK     0       3.316   1.667  -0.090  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.864  -0.845  -0.948  0.00  0.00           H+0
HETATM  123  H   UNK     0       9.199   0.021   0.447  0.00  0.00           H+0
HETATM  124  H   UNK     0       7.419   2.002   1.800  0.00  0.00           H+0
HETATM  125  H   UNK     0      11.304   2.634   2.757  0.00  0.00           H+0
HETATM  126  H   UNK     0      11.313  -0.553  -0.538  0.00  0.00           H+0
HETATM  127  H   UNK     0      14.155  -1.294   1.041  0.00  0.00           H+0
HETATM  128  H   UNK     0      14.460   0.293   0.227  0.00  0.00           H+0
HETATM  129  H   UNK     0      14.290  -0.151   3.220  0.00  0.00           H+0
HETATM  130  H   UNK     0      15.440   0.861   2.238  0.00  0.00           H+0
HETATM  131  H   UNK     0       3.251  -0.057   1.469  0.00  0.00           H+0
HETATM  132  H   UNK     0       5.024  -2.521   0.981  0.00  0.00           H+0
HETATM  133  H   UNK     0       4.161  -2.068   2.555  0.00  0.00           H+0
HETATM  134  H   UNK     0       5.610  -1.142   1.981  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3   67                                                  
CONECT    3    2    4   68                                                  
CONECT    4    3    5   62   69                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8   45                                             
CONECT    7    6   70                                                       
CONECT    8    6    9   10   71                                             
CONECT    9    8   72   73   74                                             
CONECT   10    8   11   12   75                                             
CONECT   11   10   76                                                       
CONECT   12   10   13   14   77                                             
CONECT   13   12   78   79   80                                             
CONECT   14   12   15   42   81                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   82   83   84                                             
CONECT   21   18   22   85                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   86   87   88                                             
CONECT   24   22   25   89                                                  
CONECT   25   24   26   27   90                                             
CONECT   26   25   91   92   93                                             
CONECT   27   25   28   29   94                                             
CONECT   28   27   95                                                       
CONECT   29   27   30   32   96                                             
CONECT   30   29   31   97   98                                             
CONECT   31   30   99  100  101                                             
CONECT   32   29   33   34  102                                             
CONECT   33   32  103                                                       
CONECT   34   32   35   36  104                                             
CONECT   35   34  105  106  107                                             
CONECT   36   34   37  108  109                                             
CONECT   37   36   38   39                                                  
CONECT   38   37  110  111  112                                             
CONECT   39   37   40  113                                                  
CONECT   40   39   41  114                                                  
CONECT   41   40   42  115                                                  
CONECT   42   41   43   14  116                                             
CONECT   43   42   44                                                       
CONECT   44   43  117  118  119                                             
CONECT   45    6   46  120  121                                             
CONECT   46   45   47   62  122                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51  123                                                  
CONECT   51   50   52  124                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55  125                                                  
CONECT   55   54   56   60                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56  126                                                       
CONECT   58   56   59  127  128                                             
CONECT   59   58   60  129  130                                             
CONECT   60   59   61   55                                                  
CONECT   61   60                                                            
CONECT   62   46   63    4  131                                             
CONECT   63   62  132  133  134                                             
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    7                                                            
CONECT   71    8                                                            
CONECT   72    9                                                            
CONECT   73    9                                                            
CONECT   74    9                                                            
CONECT   75   10                                                            
CONECT   76   11                                                            
CONECT   77   12                                                            
CONECT   78   13                                                            
CONECT   79   13                                                            
CONECT   80   13                                                            
CONECT   81   14                                                            
CONECT   82   20                                                            
CONECT   83   20                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   23                                                            
CONECT   87   23                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   26                                                            
CONECT   93   26                                                            
CONECT   94   27                                                            
CONECT   95   28                                                            
CONECT   96   29                                                            
CONECT   97   30                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   31                                                            
CONECT  102   32                                                            
CONECT  103   33                                                            
CONECT  104   34                                                            
CONECT  105   35                                                            
CONECT  106   35                                                            
CONECT  107   35                                                            
CONECT  108   36                                                            
CONECT  109   36                                                            
CONECT  110   38                                                            
CONECT  111   38                                                            
CONECT  112   38                                                            
CONECT  113   39                                                            
CONECT  114   40                                                            
CONECT  115   41                                                            
CONECT  116   42                                                            
CONECT  117   44                                                            
CONECT  118   44                                                            
CONECT  119   44                                                            
CONECT  120   45                                                            
CONECT  121   45                                                            
CONECT  122   46                                                            
CONECT  123   50                                                            
CONECT  124   51                                                            
CONECT  125   54                                                            
CONECT  126   57                                                            
CONECT  127   58                                                            
CONECT  128   58                                                            
CONECT  129   59                                                            
CONECT  130   59                                                            
CONECT  131   62                                                            
CONECT  132   63                                                            
CONECT  133   63                                                            
CONECT  134   63                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  272    0
END
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3D PDB for NP0022067 (AM-2604 A)

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SMILES for NP0022067 (AM-2604 A)
[H]OC1=C(N([H])C(=O)C(\[H])=C(/[H])C(=O)O[C@]2([H])C([H])([H])[C@@](O[H])(O[C@]([H])(C(\[H])=C(\[H])C([H])([H])[H])[C@@]2([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)\C(OC([H])([H])[H])=C(\[H])/C(=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@]2([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])C(=O)C([H])([H])C1([H])[H]
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INCHI for NP0022067 (AM-2604 A)
InChI=1S/C48H71NO14/c1-12-15-36-30(7)39(61-41(53)21-20-40(52)49-42-34(50)18-19-35(42)51)25-48(58,63-36)32(9)45(56)31(8)46-37(59-10)17-14-16-26(3)22-28(5)43(54)33(13-2)44(55)29(6)23-27(4)24-38(60-11)47(57)62-46/h12,14-17,20-21,23-24,28-33,36-37,39,43-46,50,54-56,58H,13,18-19,22,25H2,1-11H3,(H,49,52)/b15-12-,17-14-,21-20+,26-16-,27-23-,38-24+/t28-,29-,30-,31+,32+,33+,36-,37+,39-,43+,44-,45-,46-,48-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
AM-2604 aMeSH
Antibiotic am 2604aMeSH
4-{[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(3S,4Z,6Z,9R,10S,11S,12R,13R,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(1Z)-prop-1-en-1-yl]oxan-4-yl]oxy}-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)-4-oxobut-2-enimidateGenerator
Chemical FormulaC48H71NO14
Average Mass886.0890 Da
Monoisotopic Mass885.48746 Da
IUPAC Name(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10S,11S,12R,13R,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(1Z)-prop-1-en-1-yl]oxan-4-yl (2E)-3-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]prop-2-enoate
Traditional Name(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10S,11S,12R,13R,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(1Z)-prop-1-en-1-yl]oxan-4-yl (2E)-3-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]prop-2-enoate
CAS Registry NumberNot Available
SMILES
CC[C@H]1[C@@H](O)[C@H](C)C\C(C)=C/C=C\[C@H](OC)C(OC(=O)\C(OC)=C/C(/C)=C\[C@@H](C)[C@H]1O)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@H](O1)\C=C/C
InChI Identifier
InChI=1S/C48H71NO14/c1-12-15-36-30(7)39(61-41(53)21-20-40(52)49-42-34(50)18-19-35(42)51)25-48(58,63-36)32(9)45(56)31(8)46-37(59-10)17-14-16-26(3)22-28(5)43(54)33(13-2)44(55)29(6)23-27(4)24-38(60-11)47(57)62-46/h12,14-17,20-21,23-24,28-33,36-37,39,43-46,50,54-56,58H,13,18-19,22,25H2,1-11H3,(H,49,52)/b15-12-,17-14-,21-20+,26-16-,27-23-,38-24+/t28-,29-,30-,31+,32+,33+,36-,37+,39-,43+,44-,45-,46?,48-/m1/s1
InChI KeyYIKWIQAIKGWYCF-SRBICYAVSA-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
StreptomycesNPAtlas
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
logP4.49ALOGPS
logP5.27ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)8.59ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area227.61 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity243.79 m³·mol⁻¹ChemAxon
Polarizability96.68 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA020974  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4945357  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6441152  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Omura S, Shimizu H, Iwai Y, Hinotozawa K, Otoguro K, Hashimoto H, Nakagawa A: AM-2604 A, a new antiviral antibiotic produced by a strain of Streptomyces. J Antibiot (Tokyo). 1982 Dec;35(12):1632-7. doi: 10.7164/antibiotics.35.1632. [PubMed:7166528  ]