Np mrd loader

Showing NP-Card for TP-1161 (NP0009310)

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Record Information
Version2.0
Created at2020-12-09 06:43:39 UTC
Updated at2021-07-15 17:02:54 UTC
NP-MRD IDNP0009310
Secondary Accession NumbersNone
Natural Product Identification
Common NameTP-1161
Provided ByNPAtlasNPAtlas Logo
Description TP-1161 is found in Nocardiopsis. TP-1161 was first documented in 2010 (PMID: 20562278). Based on a literature review very few articles have been published on 2-[(2-{[(14S,17E,31S)-17-ethylidene-12,15,22,29,36,39-hexahydroxy-14-[(1R)-1-hydroxyethyl]-20,31-dimethyl-38,41-dimethylidene-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1⁸,¹¹.1¹⁸,²¹.1²⁵,²⁸.1³²,³⁵.0²,⁷]Nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaen-4-yl]formamido}-1-hydroxyprop-2-en-1-ylidene)amino]-N-(2-oxopropyl)prop-2-enimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0009310 (TP-1161)


  Mrv1652307012120313D          

128134  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0009310 (TP-1161)

     RDKit          3D

128134  0  0  0  0  0  0  0  0999 V2000
   10.9622    1.8078    2.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8595    1.5366    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5829    1.2618    0.5798 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0009310 (TP-1161)


  Mrv1652307012120313D          

128134  0  0  0  0            999 V2000
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   -4.1998    3.2724   -0.4082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4648    2.4053    0.1133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4720    3.4003   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0877    2.7680    1.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4030   -0.0949    3.6880 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3995   -0.5840    2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2687   -1.8525    1.5628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1203   -1.6993    0.4050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0531   -2.6300   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1049   -3.1187   -1.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7962   -3.0683   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7393   -2.2615   -1.5020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7717   -3.0030   -2.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2139   -4.2267   -2.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4366   -4.3276   -1.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2876   -5.5678   -1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9936   -0.1656    0.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9932   -2.9261    1.2790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3428   -3.9435    2.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8283   -1.9489    1.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370   -1.9185    3.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -2.5022    1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -3.8294    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -3.8734    0.0646 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -2.2152   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   -1.7699    0.2061 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    1.4763    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0860    1.2373   -0.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3362    1.6916    0.9701 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5585    1.6115    0.1886 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6599    0.2166   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9140   -0.1297   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7924   -0.5838   -0.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8395    2.0273    2.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0502    1.7955    2.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8280    1.2947    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103    0.4389    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374    0.8677    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2133    0.4409   -2.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806   -2.6368   -3.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818   -3.4100   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6903    4.2588    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0009310

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])OC(=N2)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)C([H])([H])N([H])C(=O)C2=C(OC(=N2)\C(N([H])C1=O)=C(\[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])C([H])([H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C50H47N15O13S3/c1-10-28-48-65-36(26(9)78-48)45(75)52-14-34-58-31(16-79-34)42(72)57-24(7)49-62-32(17-80-49)43(73)55-22(5)40(70)56-23(6)47-61-30(15-77-47)37-27(50-63-33(18-81-50)44(74)64-35(25(8)67)46(76)60-28)11-12-29(59-37)41(71)54-21(4)39(69)53-20(3)38(68)51-13-19(2)66/h10-12,15-18,24-25,35,67H,3-6,13-14H2,1-2,7-9H3,(H,51,68)(H,52,75)(H,53,69)(H,54,71)(H,55,73)(H,56,70)(H,57,72)(H,60,76)(H,64,74)/b28-10+/t24-,25+,35-/m0/s1

> <INCHI_KEY>
YGUKQAWJFUHKHO-SLBZEGPGSA-N

> <FORMULA>
C50H47N15O13S3

> <MOLECULAR_WEIGHT>
1162.2

> <EXACT_MASS>
1161.263990155

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
115.3840222955583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(14S,17E,31S)-17-ethylidene-14-[(1R)-1-hydroxyethyl]-20,31-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}-N-{1-[(2-oxopropyl)carbamoyl]eth-1-en-1-yl}prop-2-enamide

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
-1.3196363289999988

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.172070888426981

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.6475887315753

> <JCHEM_POLAR_SURFACE_AREA>
402.8199999999999

> <JCHEM_REFRACTIVITY>
299.3425000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(14S,17E,31S)-17-ethylidene-14-[(1R)-1-hydroxyethyl]-20,31-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}-N-{1-[(2-oxopropyl)carbamoyl]eth-1-en-1-yl}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0009310 (TP-1161)

     RDKit          3D

128134  0  0  0  0  0  0  0  0999 V2000
   10.9622    1.8078    2.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8595    1.5366    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5829    1.2618    0.5798 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748    0.9609   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8296    0.9392   -1.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6845    0.6472   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674    0.6612    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0364    0.2293   -2.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4095   -0.1769   -3.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0009310 (TP-1161)

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      10.962   1.808   2.413  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.860   1.537   1.068  0.00  0.00           C+0
HETATM    3  N   UNK     0       9.583   1.262   0.580  0.00  0.00           N+0
HETATM    4  C   UNK     0       9.075   0.961  -0.672  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.830   0.939  -1.681  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.684   0.647  -0.923  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.867   0.661   0.194  0.00  0.00           C+0
HETATM    8  N   UNK     0       7.036   0.229  -2.072  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.410  -0.177  -3.193  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.708  -0.294  -4.345  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.973  -0.583  -2.761  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.774  -1.929  -2.808  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.667  -2.366  -2.113  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.825  -1.474  -1.419  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.055  -0.164  -1.421  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.203   0.256  -2.139  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.334   0.977  -0.840  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.964   2.191  -1.453  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.460   2.990  -0.578  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.466   2.382   0.601  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.003   1.130   0.439  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.985   2.949   1.865  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.791   3.930   2.390  0.00  0.00           C+0
HETATM   24  N   UNK     0      -0.184   2.636   2.596  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.553   2.922   2.349  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.353   1.974   2.595  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.176   4.160   1.856  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.075   4.814   2.642  0.00  0.00           C+0
HETATM   29  N   UNK     0      -1.915   4.755   0.589  0.00  0.00           N+0
HETATM   30  C   UNK     0      -2.010   4.218  -0.705  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.080   4.439  -1.500  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.162   3.388  -1.195  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.248   2.739  -2.404  0.00  0.00           C+0
HETATM   34  S   UNK     0      -4.807   2.017  -2.319  0.00  0.00           S+0
HETATM   35  C   UNK     0      -5.251   2.575  -0.765  0.00  0.00           C+0
HETATM   36  N   UNK     0      -4.200   3.272  -0.408  0.00  0.00           N+0
HETATM   37  C   UNK     0      -6.465   2.405   0.113  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.472   3.400  -0.368  0.00  0.00           C+0
HETATM   39  N   UNK     0      -6.088   2.768   1.478  0.00  0.00           N+0
HETATM   40  C   UNK     0      -6.910   2.687   2.611  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.861   3.660   3.419  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.822   1.543   2.918  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.792   1.490   3.896  0.00  0.00           C+0
HETATM   44  S   UNK     0      -9.403  -0.095   3.688  0.00  0.00           S+0
HETATM   45  C   UNK     0      -8.399  -0.584   2.385  0.00  0.00           C+0
HETATM   46  N   UNK     0      -7.665   0.479   2.188  0.00  0.00           N+0
HETATM   47  C   UNK     0      -8.269  -1.853   1.563  0.00  0.00           C+0
HETATM   48  N   UNK     0      -9.120  -1.699   0.405  0.00  0.00           N+0
HETATM   49  C   UNK     0      -9.053  -2.630  -0.696  0.00  0.00           C+0
HETATM   50  O   UNK     0     -10.105  -3.119  -1.195  0.00  0.00           O+0
HETATM   51  C   UNK     0      -7.796  -3.068  -1.301  0.00  0.00           C+0
HETATM   52  N   UNK     0      -6.739  -2.261  -1.502  0.00  0.00           N+0
HETATM   53  C   UNK     0      -5.772  -3.003  -2.080  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.214  -4.227  -2.230  0.00  0.00           O+0
HETATM   55  C   UNK     0      -7.437  -4.328  -1.777  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.288  -5.568  -1.776  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.465  -2.456  -2.454  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.865  -3.016  -3.499  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.506  -4.154  -4.233  0.00  0.00           C+0
HETATM   60  N   UNK     0      -3.802  -1.401  -1.794  0.00  0.00           N+0
HETATM   61  C   UNK     0      -3.585  -1.245  -0.421  0.00  0.00           C+0
HETATM   62  O   UNK     0      -3.994  -0.166   0.133  0.00  0.00           O+0
HETATM   63  C   UNK     0      -2.921  -2.194   0.484  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.993  -2.926   1.279  0.00  0.00           C+0
HETATM   65  C   UNK     0      -3.343  -3.943   2.158  0.00  0.00           C+0
HETATM   66  O   UNK     0      -4.747  -2.069   2.070  0.00  0.00           O+0
HETATM   67  N   UNK     0      -2.073  -1.487   1.457  0.00  0.00           N+0
HETATM   68  C   UNK     0      -0.828  -1.949   1.921  0.00  0.00           C+0
HETATM   69  O   UNK     0      -0.537  -1.919   3.189  0.00  0.00           O+0
HETATM   70  C   UNK     0       0.269  -2.502   1.075  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.711  -3.829   1.190  0.00  0.00           C+0
HETATM   72  S   UNK     0       1.976  -3.873   0.065  0.00  0.00           S+0
HETATM   73  C   UNK     0       1.896  -2.215  -0.495  0.00  0.00           C+0
HETATM   74  N   UNK     0       0.922  -1.770   0.206  0.00  0.00           N+0
HETATM   75  C   UNK     0      12.079   1.476   0.331  0.00  0.00           C+0
HETATM   76  O   UNK     0      12.086   1.237  -0.895  0.00  0.00           O+0
HETATM   77  N   UNK     0      13.336   1.692   0.970  0.00  0.00           N+0
HETATM   78  C   UNK     0      14.559   1.611   0.189  0.00  0.00           C+0
HETATM   79  C   UNK     0      14.660   0.217  -0.348  0.00  0.00           C+0
HETATM   80  C   UNK     0      15.914  -0.130  -1.122  0.00  0.00           C+0
HETATM   81  O   UNK     0      13.792  -0.584  -0.176  0.00  0.00           O+0
HETATM   82  H   UNK     0      11.839   2.027   2.921  0.00  0.00           H+0
HETATM   83  H   UNK     0      10.050   1.796   2.996  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.828   1.295   1.367  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.810   0.439   0.096  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.237   0.868   1.136  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.213   0.441  -2.758  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.381  -2.637  -3.330  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.482  -3.410  -2.145  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.102   2.391  -2.529  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.690   4.259   1.925  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.565   4.419   3.333  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.069   2.079   3.512  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.338   4.432   3.632  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.508   5.721   2.291  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.599   5.787   0.611  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.474   2.711  -3.200  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.760   1.353   0.048  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.177   2.945  -1.103  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.974   4.220  -0.943  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.065   3.873   0.455  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.089   3.139   1.640  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.061   2.278   4.604  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.661  -2.672   2.241  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.268  -2.009   1.210  0.00  0.00           H+0
HETATM  106  H   UNK     0      -9.810  -0.943   0.301  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.623  -6.431  -2.003  0.00  0.00           H+0
HETATM  108  H   UNK     0      -9.131  -5.503  -2.462  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.711  -5.758  -0.750  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.888  -2.666  -3.881  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.957  -4.377  -5.173  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.576  -3.952  -4.423  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.489  -5.088  -3.615  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.421  -0.624  -2.440  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.264  -2.918  -0.055  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.742  -3.388   0.576  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.121  -4.438   2.785  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.751  -4.687   1.580  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.650  -3.444   2.839  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.346  -1.942   2.975  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.461  -0.590   1.818  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.360  -4.631   1.836  0.00  0.00           H+0
HETATM  123  H   UNK     0      13.374   1.913   1.981  0.00  0.00           H+0
HETATM  124  H   UNK     0      15.416   1.789   0.863  0.00  0.00           H+0
HETATM  125  H   UNK     0      14.516   2.365  -0.641  0.00  0.00           H+0
HETATM  126  H   UNK     0      15.698  -0.979  -1.779  0.00  0.00           H+0
HETATM  127  H   UNK     0      16.724  -0.396  -0.407  0.00  0.00           H+0
HETATM  128  H   UNK     0      16.186   0.764  -1.692  0.00  0.00           H+0
CONECT    1    2   82   83                                                  
CONECT    2    1    3   75                                                  
CONECT    3    2    4   84                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6   85   86                                                  
CONECT    8    6    9   87                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13   88                                                  
CONECT   13   12   14   89                                                  
CONECT   14   13   15   73                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18   21                                                  
CONECT   18   17   19   90                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   17                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22   91   92                                                  
CONECT   24   22   25   93                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27   94   95                                                  
CONECT   29   27   30   96                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   36                                                  
CONECT   33   32   34   97                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   32                                                       
CONECT   37   35   38   39   98                                             
CONECT   38   37   99  100  101                                             
CONECT   39   37   40  102                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46                                                  
CONECT   43   42   44  103                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45   42                                                       
CONECT   47   45   48  104  105                                             
CONECT   48   47   49  106                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   55                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   57                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   51                                                  
CONECT   56   55  107  108  109                                             
CONECT   57   53   58   60                                                  
CONECT   58   57   59  110                                                  
CONECT   59   58  111  112  113                                             
CONECT   60   57   61  114                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   67  115                                             
CONECT   64   63   65   66  116                                             
CONECT   65   64  117  118  119                                             
CONECT   66   64  120                                                       
CONECT   67   63   68  121                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   74                                                  
CONECT   71   70   72  122                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74   14                                                  
CONECT   74   73   70                                                       
CONECT   75    2   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78  123                                                  
CONECT   78   77   79  124  125                                             
CONECT   79   78   80   81                                                  
CONECT   80   79  126  127  128                                             
CONECT   81   79                                                            
CONECT   82    1                                                            
CONECT   83    1                                                            
CONECT   84    3                                                            
CONECT   85    7                                                            
CONECT   86    7                                                            
CONECT   87    8                                                            
CONECT   88   12                                                            
CONECT   89   13                                                            
CONECT   90   18                                                            
CONECT   91   23                                                            
CONECT   92   23                                                            
CONECT   93   24                                                            
CONECT   94   28                                                            
CONECT   95   28                                                            
CONECT   96   29                                                            
CONECT   97   33                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   43                                                            
CONECT  104   47                                                            
CONECT  105   47                                                            
CONECT  106   48                                                            
CONECT  107   56                                                            
CONECT  108   56                                                            
CONECT  109   56                                                            
CONECT  110   58                                                            
CONECT  111   59                                                            
CONECT  112   59                                                            
CONECT  113   59                                                            
CONECT  114   60                                                            
CONECT  115   63                                                            
CONECT  116   64                                                            
CONECT  117   65                                                            
CONECT  118   65                                                            
CONECT  119   65                                                            
CONECT  120   66                                                            
CONECT  121   67                                                            
CONECT  122   71                                                            
CONECT  123   77                                                            
CONECT  124   78                                                            
CONECT  125   78                                                            
CONECT  126   80                                                            
CONECT  127   80                                                            
CONECT  128   80                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  268    0
END
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3D PDB for NP0009310 (TP-1161)

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SMILES for NP0009310 (TP-1161)
[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])OC(=N2)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)C([H])([H])N([H])C(=O)C2=C(OC(=N2)\C(N([H])C1=O)=C(\[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])C([H])([H])C(=O)C([H])([H])[H]
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INCHI for NP0009310 (TP-1161)
InChI=1S/C50H47N15O13S3/c1-10-28-48-65-36(26(9)78-48)45(75)52-14-34-58-31(16-79-34)42(72)57-24(7)49-62-32(17-80-49)43(73)55-22(5)40(70)56-23(6)47-61-30(15-77-47)37-27(50-63-33(18-81-50)44(74)64-35(25(8)67)46(76)60-28)11-12-29(59-37)41(71)54-21(4)39(69)53-20(3)38(68)51-13-19(2)66/h10-12,15-18,24-25,35,67H,3-6,13-14H2,1-2,7-9H3,(H,51,68)(H,52,75)(H,53,69)(H,54,71)(H,55,73)(H,56,70)(H,57,72)(H,60,76)(H,64,74)/b28-10+/t24-,25+,35-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
2-[(2-{[(14S,17E,31S)-17-ethylidene-12,15,22,29,36,39-hexahydroxy-14-[(1R)-1-hydroxyethyl]-20,31-dimethyl-38,41-dimethylidene-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1,.1,.1,.1,.0,]nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaen-4-yl]formamido}-1-hydroxyprop-2-en-1-ylidene)amino]-N-(2-oxopropyl)prop-2-enimidateGenerator
Chemical FormulaC50H47N15O13S3
Average Mass1162.2000 Da
Monoisotopic Mass1161.26399 Da
IUPAC Name2-{[(14S,17E,31S)-17-ethylidene-14-[(1R)-1-hydroxyethyl]-20,31-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}-N-{1-[(2-oxopropyl)carbamoyl]eth-1-en-1-yl}prop-2-enamide
Traditional Name2-{[(14S,17E,31S)-17-ethylidene-14-[(1R)-1-hydroxyethyl]-20,31-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}-N-{1-[(2-oxopropyl)carbamoyl]eth-1-en-1-yl}prop-2-enamide
CAS Registry NumberNot Available
SMILES
C\C=C1\NC(=O)[C@@H](NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C(=O)NC(=C)C(=O)NC(=C)C(=O)NCC(C)=O)C2=COC(=N2)C(=C)NC(=O)C(=C)NC(=O)C2=CSC(=N2)[C@H](C)NC(=O)C2=CSC(CNC(=O)C3=C(C)OC1=N3)=N2)[C@@H](C)O
InChI Identifier
InChI=1S/C50H47N15O13S3/c1-10-28-48-65-36(26(9)78-48)45(75)52-14-34-58-31(16-79-34)42(72)57-24(7)49-62-32(17-80-49)43(73)55-22(5)40(70)56-23(6)47-61-30(15-77-47)37-27(50-63-33(18-81-50)44(74)64-35(25(8)67)46(76)60-28)11-12-29(59-37)41(71)54-21(4)39(69)53-20(3)38(68)51-13-19(2)66/h10-12,15-18,24-25,35,67H,3-6,13-14H2,1-2,7-9H3,(H,51,68)(H,52,75)(H,53,69)(H,54,71)(H,55,73)(H,56,70)(H,57,72)(H,60,76)(H,64,74)/b28-10+/t24-,25+,35-/m0/s1
InChI KeyYGUKQAWJFUHKHO-SLBZEGPGSA-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
NocardiopsisNPAtlas
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
logP3.55ALOGPS
logP-1.3ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)10.65ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area402.82 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity299.34 m³·mol⁻¹ChemAxon
Polarizability115.38 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA011129  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID27025017  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71580188  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Engelhardt K, Degnes KF, Kemmler M, Bredholt H, Fjaervik E, Klinkenberg G, Sletta H, Ellingsen TE, Zotchev SB: Production of a new thiopeptide antibiotic, TP-1161, by a marine Nocardiopsis species. Appl Environ Microbiol. 2010 Aug;76(15):4969-76. doi: 10.1128/AEM.00741-10. Epub  2010 Jun 18. [PubMed:20562278  ]