NP-MRD: Showing NP-Card for Capreomycin IA (NP0021814)

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Record Information

Version

2.0

Created at

2021-01-06 07:04:36 UTC

Updated at

2021-07-15 17:37:21 UTC

NP-MRD ID

NP0021814

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Capreomycin IA

Provided By

NPAtlas

Description

Capreomycin IA is found in Streptomyces. Capreomycin IA was first documented in 1976 (PMID: 61134). Based on a literature review very few articles have been published on CAPREOMYCIN IA.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108013D          

 91 92  0  0  0  0            999 V2000
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    7.8510    0.2849    2.2209 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.1538   -0.7994    1.3907 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4239    2.0455   -2.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509    3.1207   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    3.9952   -0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728    3.4252   -1.9547 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.3298   -2.8467   -0.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

 91 92  0  0  0  0  0  0  0  0999 V2000
    6.9736    0.3637    3.3515 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108013D          

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M  END
> <DATABASE_ID>
NP0021814

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H44N14O8/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,31,38)(H3,30,34,47)/b15-9-/t11-,12+,13-,14+,16+,18+/m1/s1

> <INCHI_KEY>
JNIIDKODPGHQSS-CGLFUZANSA-N

> <FORMULA>
C25H44N14O8

> <MOLECULAR_WEIGHT>
668.717

> <EXACT_MASS>
668.346654433

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
65.56591320688085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3,6-diamino-N-{[(2S,5S,8Z,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide

> <ALOGPS_LOGP>
-3.23

> <JCHEM_LOGP>
-11.191733280524872

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
10.93815355188855

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.622466742093017

> <JCHEM_PKA_STRONGEST_BASIC>
10.30216585333644

> <JCHEM_POLAR_SURFACE_AREA>
378.4199999999999

> <JCHEM_REFRACTIVITY>
162.2049

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3,6-diamino-N-{[(2S,5S,8Z,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 92  0  0  0  0  0  0  0  0999 V2000
    6.9736    0.3637    3.3515 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8510    0.2849    2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2092   -0.0151    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5326   -1.3174    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967   -1.6733    1.5898 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7469   -1.7636    2.9671 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -0.7994    1.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628   -0.9382    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609   -1.7932   -0.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126   -0.1404   -0.5236 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -0.2946   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0343    0.6540   -2.2167 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4239    2.0455   -2.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509    3.1207   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    3.9952   -0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728    3.4252   -1.9547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8696    4.9503   -2.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405    5.6725   -1.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    3.1793   -0.8114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    3.0367   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166    3.5831    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    2.3545   -1.7503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4274    2.4624   -3.1259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808    0.9528   -1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224    0.4873   -0.2202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -0.8423    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792   -1.0662    1.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141   -1.9486   -0.8416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3298   -2.8467   -0.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5377   -3.4596    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9470   -4.0334    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9530   -3.1119    0.2649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7775   -2.2344   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8192   -1.3244   -1.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5028   -2.1652   -1.2915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   -2.8014   -0.6773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -2.5256    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -3.4919    0.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -1.2004    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178   -1.1538    1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799    0.0543    2.3493 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    0.1016    3.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    1.2908    4.2436 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -0.9719    4.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927    0.0142   -0.1910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313    0.3523   -1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667    0.4232   -2.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373    0.0616    4.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5713    1.3344    3.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4013    1.2579    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629   -0.4935    2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0287    0.0977    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5082    0.8483    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3322   -1.5136   -0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3250   -2.1415    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255   -2.7061    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800   -2.4878    3.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9685   -1.8277    3.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538   -1.1382    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859    0.2666    1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632    0.5914    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0168   -0.1350   -2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210   -1.3465   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699    0.4737   -3.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    2.2342   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487    2.9942   -2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    5.2575   -2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165    5.1983   -3.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332    6.5541   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650    3.1163    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8780    2.9554   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515    3.3425   -3.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602    1.6541   -3.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4011    0.9212   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9886    0.3076   -2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3920    1.2275    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186   -1.5162   -1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184   -3.6682   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076   -2.8081    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8372   -4.3170    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0972   -4.2935    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9583   -4.9691    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4310   -1.5491   -1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9519   -0.4520   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4325   -1.5976   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -3.7611   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361   -2.0792    2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835    0.9286    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    2.1273    3.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    1.3572    5.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028    0.8024    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 28 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 39 45  1  0
 45 46  1  0
 46 47  2  0
 46 12  1  0
 35 29  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  6
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  6
 13 65  1  0
 16 66  1  6
 17 67  1  0
 17 68  1  0
 18 69  1  0
 19 70  1  0
 22 71  1  6
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 28 77  1  6
 29 78  1  6
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 36 86  1  0
 40 87  1  0
 41 88  1  0
 43 89  1  0
 43 90  1  0
 45 91  1  0
M  END

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  N   UNK     0       6.974   0.364   3.352  0.00  0.00           N+0
HETATM    2  C   UNK     0       7.851   0.285   2.221  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.209  -0.015   0.917  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.533  -1.317   0.726  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.397  -1.673   1.590  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.747  -1.764   2.967  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.154  -0.799   1.391  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.663  -0.938   0.027  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.161  -1.793  -0.743  0.00  0.00           O+0
HETATM   10  N   UNK     0       2.613  -0.140  -0.524  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.144  -0.295  -1.868  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.034   0.654  -2.217  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.424   2.046  -2.081  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.651   3.121  -1.671  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.238   3.995  -0.933  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.773   3.425  -1.955  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.870   4.950  -2.189  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.441   5.673  -1.096  0.00  0.00           O+0
HETATM   19  N   UNK     0      -1.621   3.179  -0.811  0.00  0.00           N+0
HETATM   20  C   UNK     0      -3.018   3.037  -0.792  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.617   3.583   0.210  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.900   2.354  -1.750  0.00  0.00           C+0
HETATM   23  N   UNK     0      -3.427   2.462  -3.126  0.00  0.00           N+0
HETATM   24  C   UNK     0      -4.281   0.953  -1.395  0.00  0.00           C+0
HETATM   25  N   UNK     0      -3.622   0.487  -0.220  0.00  0.00           N+0
HETATM   26  C   UNK     0      -3.237  -0.842   0.095  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.979  -1.066   1.328  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.114  -1.949  -0.842  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.330  -2.847  -0.814  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.538  -3.460   0.534  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.947  -4.033   0.659  0.00  0.00           C+0
HETATM   32  N   UNK     0      -6.953  -3.112   0.265  0.00  0.00           N+0
HETATM   33  C   UNK     0      -6.777  -2.234  -0.636  0.00  0.00           C+0
HETATM   34  N   UNK     0      -7.819  -1.324  -1.004  0.00  0.00           N+0
HETATM   35  N   UNK     0      -5.503  -2.165  -1.292  0.00  0.00           N+0
HETATM   36  N   UNK     0      -1.953  -2.801  -0.677  0.00  0.00           N+0
HETATM   37  C   UNK     0      -0.779  -2.526   0.045  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.008  -3.492   0.326  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.341  -1.200   0.530  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.218  -1.154   1.759  0.00  0.00           C+0
HETATM   41  N   UNK     0       0.680   0.054   2.349  0.00  0.00           N+0
HETATM   42  C   UNK     0       1.260   0.102   3.634  0.00  0.00           C+0
HETATM   43  N   UNK     0       1.729   1.291   4.244  0.00  0.00           N+0
HETATM   44  O   UNK     0       1.371  -0.972   4.280  0.00  0.00           O+0
HETATM   45  N   UNK     0      -0.493   0.014  -0.191  0.00  0.00           N+0
HETATM   46  C   UNK     0      -0.231   0.352  -1.523  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.267   0.423  -2.294  0.00  0.00           O+0
HETATM   48  H   UNK     0       7.437   0.062   4.242  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.571   1.334   3.429  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.401   1.258   2.107  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.663  -0.494   2.399  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.029   0.098   0.123  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.508   0.848   0.678  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.332  -1.514  -0.378  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.325  -2.142   0.922  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.026  -2.706   1.263  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.480  -2.488   3.095  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.968  -1.828   3.630  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.354  -1.138   2.089  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.386   0.267   1.631  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.163   0.591   0.064  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.017  -0.135  -2.564  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.821  -1.347  -2.087  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.870   0.474  -3.338  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.442   2.234  -2.334  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.149   2.994  -2.896  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.901   5.258  -2.425  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.217   5.198  -3.047  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.933   6.554  -1.049  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.065   3.116   0.115  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.878   2.955  -1.771  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.752   3.342  -3.585  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.860   1.654  -3.648  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.401   0.921  -1.291  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.989   0.308  -2.279  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.392   1.228   0.507  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.119  -1.516  -1.889  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.118  -3.668  -1.545  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.408  -2.808   1.395  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.837  -4.317   0.659  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.097  -4.293   1.719  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.958  -4.969   0.074  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.431  -1.549  -1.806  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.952  -0.452  -0.466  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.433  -1.598  -2.147  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.964  -3.761  -1.151  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.336  -2.079   2.351  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.584   0.929   1.811  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.019   2.127   3.697  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.796   1.357   5.297  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.903   0.802   0.468  0.00  0.00           H+0
CONECT    1    2   48   49                                                  
CONECT    2    1    3   50   51                                             
CONECT    3    2    4   52   53                                             
CONECT    4    3    5   54   55                                             
CONECT    5    4    6    7   56                                             
CONECT    6    5   57   58                                                  
CONECT    7    5    8   59   60                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   61                                                  
CONECT   11   10   12   62   63                                             
CONECT   12   11   13   46   64                                             
CONECT   13   12   14   65                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19   66                                             
CONECT   17   16   18   67   68                                             
CONECT   18   17   69                                                       
CONECT   19   16   20   70                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   71                                             
CONECT   23   22   72   73                                                  
CONECT   24   22   25   74   75                                             
CONECT   25   24   26   76                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   36   77                                             
CONECT   29   28   30   35   78                                             
CONECT   30   29   31   79   80                                             
CONECT   31   30   32   81   82                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   83   84                                                  
CONECT   35   33   29   85                                                  
CONECT   36   28   37   86                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   45                                                  
CONECT   40   39   41   87                                                  
CONECT   41   40   42   88                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   89   90                                                  
CONECT   44   42                                                            
CONECT   45   39   46   91                                                  
CONECT   46   45   47   12                                                  
CONECT   47   46                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    2                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   40                                                            
CONECT   88   41                                                            
CONECT   89   43                                                            
CONECT   90   43                                                            
CONECT   91   45                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  184    0
END

RDKit          3D

91 92  0  0  0  0  0  0  0  0999 V2000
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   -1.9528   -2.8014   -0.6773 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0079   -3.4919    0.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2178   -1.1538    1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799    0.0543    2.3493 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9685   -1.8277    3.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538   -1.1382    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1632    0.5914    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0168   -0.1350   -2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4418    2.2342   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487    2.9942   -2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    5.2575   -2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165    5.1983   -3.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0650    3.1163    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
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 19 20  1  0
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 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
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 28 29  1  0
 29 30  1  0
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 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 28 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
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 41 42  1  0
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 46 47  2  0
 46 12  1  0
 35 29  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  6
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  6
 13 65  1  0
 16 66  1  6
 17 67  1  0
 17 68  1  0
 18 69  1  0
 19 70  1  0
 22 71  1  6
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 28 77  1  6
 29 78  1  6
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 36 86  1  0
 40 87  1  0
 41 88  1  0
 43 89  1  0
 43 90  1  0
 45 91  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3R)-3,6-Diamino-N-{[(2S,5S,8Z,11S,15S)-15-amino-3,6,9,12,16-pentahydroxy-8-{[(C-hydroxycarbonimidoyl)amino]methylidene}-2-(hydroxymethyl)-11-[(4R)-2-imino-1,3-diazinan-4-yl]-1,4,7,10,13-pentaazacyclohexadeca-1(16),3,6,9,12-pentaen-5-yl]methyl}hexanimidate	Generator

Chemical Formula

C₂₅H₄₄N₁₄O₈

Average Mass

668.7170 Da

Monoisotopic Mass

668.34665 Da

IUPAC Name

(3R)-3,6-diamino-N-{[(2S,5S,8Z,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

NCCC[C@@H](N)CC(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC(=O)[C@@H](NC(=O)\C(NC1=O)=C\NC(N)=O)[C@H]1CCN=C(N)N1

InChI Identifier

InChI=1S/C25H44N14O8/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,31,38)(H3,30,34,47)/b15-9-/t11-,12+,13-,14+,16+,18+/m1/s1

InChI Key

JNIIDKODPGHQSS-CGLFUZANSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	61134

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3.2	ALOGPS
logP	-11	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	10.62	ChemAxon
pKa (Strongest Basic)	10.3	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	378.42 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	162.2 m³·mol⁻¹	ChemAxon
Polarizability	65.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA020093

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438679

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129406866

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shiba T, Nomoto S, Wakamiya T: The chemical structure of capreomycin. Experientia. 1976 Sep 15;32(9):1109-11. doi: 10.1007/BF01927571. [PubMed:61134 ]

Showing NP-Card for Capreomycin IA (NP0021814)

MOL for NP0021814 (Capreomycin IA)

3D MOL for NP0021814 (Capreomycin IA)

3D SDF for NP0021814 (Capreomycin IA)

3D-SDF for NP0021814 (Capreomycin IA)

PDB for NP0021814 (Capreomycin IA)

3D PDB for NP0021814 (Capreomycin IA)

SMILES for NP0021814 (Capreomycin IA)

INCHI for NP0021814 (Capreomycin IA)

Structure for NP0021814 (Capreomycin IA)

3D Structure for NP0021814 (Capreomycin IA)