NP-MRD: Showing NP-Card for JBIR-84 (NP0009301)

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Record Information

Version

2.0

Created at

2020-12-09 06:43:07 UTC

Updated at

2021-07-15 17:02:52 UTC

NP-MRD ID

NP0009301

Secondary Accession Numbers

None

Natural Product Identification

Common Name

JBIR-84

Provided By

NPAtlas

Description

JBIR-84 is found in Streptomyces. JBIR-84 was first documented in 2010 (PMID: 20551986). Based on a literature review very few articles have been published on JBIR-84.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120313D          

 97102  0  0  0  0            999 V2000
    9.5678    1.6726   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    1.0412   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2327    1.2089   -0.7377 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9812    2.0367    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8661    2.7548    0.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    2.0426    0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3376    2.8246    2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    2.8160    2.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374    2.0479    1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569    1.2938    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    1.3120    0.4127 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    0.4017    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -0.4096    0.7527 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -1.1022   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -0.7651   -1.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247    0.1360   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964    0.7680   -2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4682   -3.4010    0.2174 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760   -4.3657    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -5.0643    1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -4.6332    2.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -4.9724    3.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365   -5.1326    3.5706 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379   -4.7668    1.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4608   -4.6713    1.2458 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.7542   -4.1181   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1772   -4.7889   -2.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6209   -2.6083    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4396    3.6536   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3  0  0  0
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M  END

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
    9.5678    1.6726   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    1.0412   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2327    1.2089   -0.7377 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9812    2.0367    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9241   -1.1022   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3527    4.4260   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120313D          

 97102  0  0  0  0            999 V2000
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 17 66  1  0  0  0  0
 18 67  1  6  0  0  0
 19 68  1  0  0  0  0
 19 69  1  0  0  0  0
 19 70  1  0  0  0  0
 20 71  1  0  0  0  0
 24 72  1  0  0  0  0
 28 73  1  1  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 39 81  1  1  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 40 84  1  0  0  0  0
 41 85  1  0  0  0  0
 44 86  1  1  0  0  0
 45 87  1  6  0  0  0
 46 88  1  0  0  0  0
 46 89  1  0  0  0  0
 46 90  1  0  0  0  0
 47 91  1  0  0  0  0
 47 92  1  0  0  0  0
 47 93  1  0  0  0  0
 48 94  1  0  0  0  0
 52 95  1  0  0  0  0
 57 96  1  0  0  0  0
 57 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C(=O)C(=C([H])[H])N([H])C(=O)C1=C([H])C([H])=C2C3=NC(=C([H])S3)C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C3=NC(=C(O3)C([H])([H])[H])C(=O)N([H])[C@@]([H])(C3=NC(=C([H])S3)C(=O)N([H])[C@]([H])(C3=NC(=C(O3)C([H])([H])[H])C2=N1)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H39N11O8S2/c1-13(2)24-32(53)41-16(5)35-48-26(19(8)56-35)33(54)42-17(6)36-44-22(11-57-36)30(51)40-15(4)34-47-25(18(7)55-34)27-20(37-45-23(12-58-37)31(52)46-24)9-10-21(43-27)29(50)39-14(3)28(38)49/h9-13,15-17,24H,3H2,1-2,4-8H3,(H2,38,49)(H,39,50)(H,40,51)(H,41,53)(H,42,54)(H,46,52)/t15-,16-,17+,24+/m0/s1

> <INCHI_KEY>
LPJXXPVIXZIWMU-UHFFFAOYSA-N

> <FORMULA>
C37H39N11O8S2

> <MOLECULAR_WEIGHT>
829.91

> <EXACT_MASS>
829.242449608

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
84.4121639074926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(12S,19R,26S,29R)-9,12,19,23,26-pentamethyl-14,21,28,31-tetraoxo-29-(propan-2-yl)-10,24-dioxa-17,34-dithia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]formamido}prop-2-enamide

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
1.3129941653333328

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.176357075114018

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.629171951317687

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7537433240540946

> <JCHEM_POLAR_SURFACE_AREA>
279.31999999999994

> <JCHEM_REFRACTIVITY>
218.29750000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(12S,19R,26S,29R)-29-isopropyl-9,12,19,23,26-pentamethyl-14,21,28,31-tetraoxo-10,24-dioxa-17,34-dithia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]formamido}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
    9.5678    1.6726   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    1.0412   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2327    1.2089   -0.7377 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9812    2.0367    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8661    2.7548    0.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    2.0426    0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3376    2.8246    2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    2.8160    2.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374    2.0479    1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0964    0.7680   -2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4424    2.3917    4.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    2.2647    4.2833 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5715    2.2313    2.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
  3  4  1  0
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 18 19  1  0
 18 20  1  0
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 23 24  2  0
 24 25  1  0
 25 26  1  0
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 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
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 44 48  1  0
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 49 50  2  0
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 53 54  1  0
 54 55  2  0
  2 56  1  0
 56 57  1  0
 56 58  2  0
 11  6  1  0
 16 12  2  0
 27 23  1  0
 37 33  2  0
 55 51  1  0
 54  9  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  7 62  1  0
  8 63  1  0
 17 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  6
 19 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 24 72  1  0
 28 73  1  1
 29 74  1  0
 29 75  1  0
 29 76  1  0
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 38 79  1  0
 38 80  1  0
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 40 84  1  0
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 44 86  1  1
 45 87  1  6
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 46 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 47 93  1  0
 48 94  1  0
 52 95  1  0
 57 96  1  0
 57 97  1  0
M  END

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       9.568   1.673  -1.159  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.443   1.041  -1.446  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.233   1.209  -0.738  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.981   2.037   0.364  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.866   2.755   0.861  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.615   2.043   0.940  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.338   2.825   2.041  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.060   2.816   2.546  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.037   2.048   1.986  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.357   1.294   0.907  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.637   1.312   0.413  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.473   0.402   0.166  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.563  -0.410   0.753  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.924  -1.102  -0.169  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.391  -0.765  -1.345  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.325   0.136  -1.194  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.096   0.768  -2.295  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.138  -2.076   0.263  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.572  -1.703   1.650  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.468  -3.401   0.217  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.376  -4.366   1.245  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.410  -5.064   1.546  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.870  -4.633   2.021  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.949  -4.972   3.357  0.00  0.00           C+0
HETATM   25  S   UNK     0      -2.636  -5.133   3.571  0.00  0.00           S+0
HETATM   26  C   UNK     0      -3.138  -4.767   1.979  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.990  -4.543   1.374  0.00  0.00           N+0
HETATM   28  C   UNK     0      -4.461  -4.671   1.246  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.240  -3.470   1.630  0.00  0.00           C+0
HETATM   30  N   UNK     0      -4.200  -4.829  -0.157  0.00  0.00           N+0
HETATM   31  C   UNK     0      -4.754  -4.118  -1.223  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.177  -4.789  -2.230  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.902  -2.676  -1.308  0.00  0.00           C+0
HETATM   34  N   UNK     0      -4.073  -1.823  -0.669  0.00  0.00           N+0
HETATM   35  C   UNK     0      -4.505  -0.605  -0.968  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.552  -0.664  -1.754  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.839  -1.937  -1.996  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.959  -2.416  -2.844  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.835   0.641  -0.440  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.953   1.582  -0.048  0.00  0.00           C+0
HETATM   41  N   UNK     0      -3.077   1.205  -1.529  0.00  0.00           N+0
HETATM   42  C   UNK     0      -1.688   1.464  -1.550  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.951   0.975  -2.486  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.936   2.282  -0.564  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.423   3.518  -1.313  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.569   4.311  -1.882  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.353   4.426  -0.402  0.00  0.00           C+0
HETATM   48  N   UNK     0      -1.808   2.763   0.478  0.00  0.00           N+0
HETATM   49  C   UNK     0      -1.777   2.434   1.839  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.879   2.194   2.412  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.537   2.346   2.667  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.442   2.392   4.059  0.00  0.00           C+0
HETATM   53  S   UNK     0       1.251   2.265   4.283  0.00  0.00           S+0
HETATM   54  C   UNK     0       1.724   2.163   2.624  0.00  0.00           C+0
HETATM   55  N   UNK     0       0.572   2.231   2.017  0.00  0.00           N+0
HETATM   56  C   UNK     0       8.488   0.105  -2.588  0.00  0.00           C+0
HETATM   57  N   UNK     0       7.341  -0.638  -2.996  0.00  0.00           N+0
HETATM   58  O   UNK     0       9.563  -0.036  -3.207  0.00  0.00           O+0
HETATM   59  H   UNK     0       9.667   2.377  -0.352  0.00  0.00           H+0
HETATM   60  H   UNK     0      10.445   1.462  -1.779  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.423   0.605  -1.128  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.114   3.435   2.499  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.899   3.453   3.430  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.228   0.071  -3.143  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.114   1.070  -1.952  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.570   1.660  -2.686  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.996  -1.978  -0.429  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.253  -0.649   1.905  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.026  -2.363   2.348  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.639  -1.797   1.853  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.028  -3.666  -0.647  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.114  -5.096   4.059  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.078  -5.570   1.547  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.621  -2.608   1.950  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.890  -3.683   2.531  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.968  -3.231   0.833  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.491  -5.592  -0.388  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.271  -1.646  -3.567  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.779  -2.702  -2.133  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.634  -3.302  -3.425  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.191   0.354   0.418  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.844   1.329  -0.684  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.273   1.362   1.003  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.747   2.635  -0.224  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.623   1.442  -2.408  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.102   1.669  -0.209  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.262   3.142  -2.091  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.270   4.903  -2.773  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.908   5.051  -1.128  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.440   3.654  -2.088  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.166   4.551   0.557  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.401   4.076  -0.300  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.434   5.415  -0.934  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.539   3.448   0.105  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.250   2.484   4.789  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.677  -1.047  -2.293  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.176  -0.766  -4.019  0.00  0.00           H+0
CONECT    1    2   59   60                                                  
CONECT    2    1    3   56                                                  
CONECT    3    2    4   61                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8   62                                                  
CONECT    8    7    9   63                                                  
CONECT    9    8   10   54                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   12                                                  
CONECT   17   16   64   65   66                                             
CONECT   18   14   19   20   67                                             
CONECT   19   18   68   69   70                                             
CONECT   20   18   21   71                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25   72                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   23                                                       
CONECT   28   26   29   30   73                                             
CONECT   29   28   74   75   76                                             
CONECT   30   28   31   77                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   33                                                  
CONECT   38   37   78   79   80                                             
CONECT   39   35   40   41   81                                             
CONECT   40   39   82   83   84                                             
CONECT   41   39   42   85                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   48   86                                             
CONECT   45   44   46   47   87                                             
CONECT   46   45   88   89   90                                             
CONECT   47   45   91   92   93                                             
CONECT   48   44   49   94                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   55                                                  
CONECT   52   51   53   95                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55    9                                                  
CONECT   55   54   51                                                       
CONECT   56    2   57   58                                                  
CONECT   57   56   96   97                                                  
CONECT   58   56                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    3                                                            
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   24                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   38                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
CONECT   88   46                                                            
CONECT   89   46                                                            
CONECT   90   46                                                            
CONECT   91   47                                                            
CONECT   92   47                                                            
CONECT   93   47                                                            
CONECT   94   48                                                            
CONECT   95   52                                                            
CONECT   96   57                                                            
CONECT   97   57                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  204    0
END

RDKit          3D

97102  0  0  0  0  0  0  0  0999 V2000
    9.5678    1.6726   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    1.0412   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2327    1.2089   -0.7377 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9812    2.0367    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8661    2.7548    0.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    2.0426    0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3376    2.8246    2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    2.8160    2.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374    2.0479    1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569    1.2938    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    1.3120    0.4127 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    0.4017    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -0.4096    0.7527 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -1.1022   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -0.7651   -1.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247    0.1360   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964    0.7680   -2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -2.0759    0.2629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5716   -1.7027    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682   -3.4010    0.2174 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760   -4.3657    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -5.0643    1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -4.6332    2.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -4.9724    3.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365   -5.1326    3.5706 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379   -4.7668    1.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -4.5426    1.3736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608   -4.6713    1.2458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2402   -3.4697    1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -4.8285   -0.1571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7542   -4.1181   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1772   -4.7889   -2.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020   -2.6755   -1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0728   -1.8227   -0.6693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5046   -0.6054   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5521   -0.6644   -1.7541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8394   -1.9367   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9588   -2.4157   -2.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352    0.6414   -0.4396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9534    1.5817   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774    1.2050   -1.5291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879    1.4644   -1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    0.9746   -2.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    2.2817   -0.5643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4227    3.5184   -1.3131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5688    4.3113   -1.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    4.4260   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    2.7626    0.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765    2.4339    1.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787    2.1943    2.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371    2.3459    2.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    2.3917    4.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    2.2647    4.2833 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242    2.1627    2.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    2.2313    2.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    0.1045   -2.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3414   -0.6379   -2.9957 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5627   -0.0359   -3.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6668    2.3770   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4452    1.4621   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    0.6046   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140    3.4348    2.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    3.4534    3.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285    0.0714   -3.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141    1.0704   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    1.6601   -2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956   -1.9778   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534   -0.6486    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -2.3634    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -1.7970    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -3.6657   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138   -5.0962    4.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779   -5.5697    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6209   -2.6083    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8901   -3.6833    2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9679   -3.2311    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913   -5.5921   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2713   -1.6463   -3.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7786   -2.7018   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6336   -3.3017   -3.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911    0.3537    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8442    1.3289   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734    1.3621    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475    2.6354   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227    1.4415   -2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    1.6689   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617    3.1418   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    4.9029   -2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081    5.0509   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396    3.6536   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655    4.5514    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    4.0764   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    5.4148   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389    3.4479    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497    2.4843    4.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6768   -1.0474   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1759   -0.7663   -4.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 35 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 44 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
  2 56  1  0
 56 57  1  0
 56 58  2  0
 11  6  1  0
 16 12  2  0
 27 23  1  0
 37 33  2  0
 55 51  1  0
 54  9  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  7 62  1  0
  8 63  1  0
 17 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  6
 19 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 24 72  1  0
 28 73  1  1
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 38 78  1  0
 38 79  1  0
 38 80  1  0
 39 81  1  1
 40 82  1  0
 40 83  1  0
 40 84  1  0
 41 85  1  0
 44 86  1  1
 45 87  1  6
 46 88  1  0
 46 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 47 93  1  0
 48 94  1  0
 52 95  1  0
 57 96  1  0
 57 97  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-{[14,21,28,31-tetrahydroxy-9,12,19,23,26-pentamethyl-29-(propan-2-yl)-10,24-dioxa-17,34-dithia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1,.1,.1,.0,]octatriaconta-1(35),2(7),3,5,8,11(38),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]formamido}prop-2-enimidate	Generator

Chemical Formula

C₃₇H₃₉N₁₁O₈S₂

Average Mass

829.9100 Da

Monoisotopic Mass

829.24245 Da

IUPAC Name

2-{[(12S,19R,26S,29R)-9,12,19,23,26-pentamethyl-14,21,28,31-tetraoxo-29-(propan-2-yl)-10,24-dioxa-17,34-dithia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]formamido}prop-2-enamide

Traditional Name

2-{[(12S,19R,26S,29R)-29-isopropyl-9,12,19,23,26-pentamethyl-14,21,28,31-tetraoxo-10,24-dioxa-17,34-dithia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]formamido}prop-2-enamide

CAS Registry Number

Not Available

SMILES

CC(C)C1NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C(=O)NC(=C)C(N)=O)C2=C(C)OC(=N2)C(C)NC(=O)C2=CSC(=N2)C(C)NC(=O)C2=C(C)OC(=N2)C(C)NC1=O

InChI Identifier

InChI=1S/C37H39N11O8S2/c1-13(2)24-32(53)41-16(5)35-48-26(19(8)56-35)33(54)42-17(6)36-44-22(11-57-36)30(51)40-15(4)34-47-25(18(7)55-34)27-20(37-45-23(12-58-37)31(52)46-24)9-10-21(43-27)29(50)39-14(3)28(38)49/h9-13,15-17,24H,3H2,1-2,4-8H3,(H2,38,49)(H,39,50)(H,40,51)(H,41,53)(H,42,54)(H,46,52)

InChI Key

LPJXXPVIXZIWMU-UHFFFAOYSA-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	20551986

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	3.08	ALOGPS
logP	1.31	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	10.63	ChemAxon
pKa (Strongest Basic)	-0.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	279.32 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	218.3 m³·mol⁻¹	ChemAxon
Polarizability	84.41 Å³	ChemAxon
Number of Rings	6	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

NPA024762

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75237447

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Takagi M, Motohashi K, Nagai A, Hashimoto J, Shin-Ya K: JBIR-83 and JBIR-84, new promothiocin derivatives, isolated from Streptomyces sp. RI19. J Antibiot (Tokyo). 2010 Jul;63(7):405-8. doi: 10.1038/ja.2010.66. Epub 2010 Jun 16. [PubMed:20551986 ]

Showing NP-Card for JBIR-84 (NP0009301)

MOL for NP0009301 (JBIR-84)

3D MOL for NP0009301 (JBIR-84)

3D SDF for NP0009301 (JBIR-84)

3D-SDF for NP0009301 (JBIR-84)

PDB for NP0009301 (JBIR-84)

3D PDB for NP0009301 (JBIR-84)

SMILES for NP0009301 (JBIR-84)

INCHI for NP0009301 (JBIR-84)

Structure for NP0009301 (JBIR-84)

3D Structure for NP0009301 (JBIR-84)