Np mrd loader

Showing NP-Card for Thiocillin III (NP0022785)

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Record Information
Version2.0
Created at2021-01-06 07:57:20 UTC
Updated at2021-07-15 17:39:58 UTC
NP-MRD IDNP0022785
Secondary Accession NumbersNone
Natural Product Identification
Common NameThiocillin III
Provided ByNPAtlasNPAtlas Logo
Description Thiocillin III is found in Bacillus and Bacillus badius AR-91. Based on a literature review very few articles have been published on (2E)-2-{[(2-{2-[(12S,19S,26E,29R)-26-ethylidene-14,21,28,31-tetrahydroxy-29-[(1R)-1-hydroxyethyl]-12-[(1S)-1-methoxyethyl]-19-(propan-2-yl)-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1⁸,¹¹.1¹⁵,¹⁸.1²²,²⁵.0²,⁷]Octatriaconta-1(35),2(7),3,5,8,11(38),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)(hydroxy)methylidene]amino}-N-[(2R)-2-hydroxypropyl]but-2-enimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0022785 (Thiocillin III)


  Mrv1652307042108113D          

128135  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0022785 (Thiocillin III)

     RDKit          3D

128135  0  0  0  0  0  0  0  0999 V2000
   15.7206    0.0652   -3.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4191   -0.5015   -2.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6950   -0.1511   -1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0022785 (Thiocillin III)


  Mrv1652307042108113D          

128135  0  0  0  0            999 V2000
   15.7206    0.0652   -3.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2220   -0.0806   -1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6600    2.8308    4.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8194    2.8793    3.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3955    3.9371    3.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0488    3.7716    3.3961 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9057    2.3918    2.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232    2.1289    2.4697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7468    1.4823    1.5660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7101    2.3409    0.7911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5985    3.1282    1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9150    3.3126   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4397    0.5317    2.4237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6810   -0.0683    2.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5137   -0.1339    3.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0585   -0.6151    0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3490   -0.6512    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0988   -1.3942   -1.2040 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3969   -1.5927   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1271   -1.0900    0.0633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3724   -2.1328   -1.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7912   -2.9591   -2.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2309   -3.2950   -3.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9796   -1.8899   -1.9440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1181   -1.8877   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5409   -0.7496   -0.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972   -2.9676    0.0970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9500   -3.6938    0.7326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5135   -4.6376   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3543   -4.5320    1.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831   -3.9212   -0.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834   -4.6697    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -5.9673    0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638   -4.1726    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682   -4.5074    2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404   -3.7459    2.2947 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982   -3.0630    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -3.4503    0.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433   -0.9592   -1.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7804   -0.0958   -1.5361 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0643    0.8263   -0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1543    0.9852    0.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1748    1.6448   -0.5973 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2958    2.5653    0.5364 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2854    1.8691    1.8571 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4519    0.9227    2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4214    2.8701    2.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7446    1.1042   -3.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5132   -0.1552   -2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1037   -0.5181   -3.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0253   -1.2843   -3.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4142   -1.8445   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6614   -2.8161   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7392    1.9433   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973   -2.8513   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580   -3.9035    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353   -0.3583   -3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957    1.9361    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576    3.7974   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040    3.0417   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    3.2739    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    4.7043    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555    6.0240    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1516    5.0071    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433    6.0642    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413    1.2436    2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9154    4.6905    4.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0915    0.9949    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3723    1.7359    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6729    2.9966    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3390    4.2142    1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4753    2.7920    2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2848    4.3664    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8431    3.3191    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9769    3.0335   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9352    0.2969    3.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2886   -0.3098    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1180   -3.4157   -3.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3493   -4.1700   -3.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8394   -2.4417   -3.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5591   -3.6881   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5119   -1.6804   -2.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2092   -2.5433    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6326   -3.0468    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2769   -5.7147   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9994   -4.5301   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5892   -4.5722   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7333   -5.4358    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0439   -4.0382   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -5.1088    2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9728    1.6641   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4084    3.2671    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1969    3.1585    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3630    1.3170    2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3844    1.4274    2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6183    0.3564    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2369    0.1507    2.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1641    3.7511    2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0022785

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H51N13O9S6/c1-9-25(38(65)50-13-21(5)63)52-39(66)29-16-74-47(57-29)33-19-75-46(59-33)27-12-11-24-37(51-27)28-14-76-49(54-28)36(23(7)71-8)62-42(69)32-18-77-48(58-32)34(20(3)4)60-40(67)31-17-73-45(56-31)26(10-2)53-43(70)35(22(6)64)61-41(68)30-15-72-44(24)55-30/h9-12,14-23,34-36,63-64H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)/b25-9+,26-10+/t21-,22-,23+,34+,35-,36+/m1/s1

> <INCHI_KEY>
XNGPWJFNCGGKBM-YJLHQFMLSA-N

> <FORMULA>
C49H51N13O9S6

> <MOLECULAR_WEIGHT>
1158.39

> <EXACT_MASS>
1157.225697318

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
121.065351253374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-[(2-{2-[(12S,19S,26E,29R)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(1S)-1-methoxyethyl]-14,21,28,31-tetraoxo-19-(propan-2-yl)-10,17,24,34-tetrathia-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]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)formamido]-N-[(2R)-2-hydroxypropyl]but-2-enamide

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.548196723666665

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.463069206662446

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.815126038750272

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5265397566098406

> <JCHEM_POLAR_SURFACE_AREA>
314.52

> <JCHEM_REFRACTIVITY>
320.92210000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[(2-{2-[(12S,19S,26E,29R)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-19-isopropyl-12-[(1S)-1-methoxyethyl]-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-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]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)formamido]-N-[(2R)-2-hydroxypropyl]but-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0022785 (Thiocillin III)

     RDKit          3D

128135  0  0  0  0  0  0  0  0999 V2000
   15.7206    0.0652   -3.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4191   -0.5015   -2.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6950   -0.1511   -1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4048   -0.8333   -1.5814 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2220   -0.0806   -1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2806    1.1549   -1.8219 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8973   -0.7440   -1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0022785 (Thiocillin III)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      15.721   0.065  -3.084  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.419  -0.501  -2.767  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.695  -0.151  -1.746  0.00  0.00           C+0
HETATM    4  N   UNK     0      12.405  -0.833  -1.581  0.00  0.00           N+0
HETATM    5  C   UNK     0      11.222  -0.081  -1.629  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.281   1.155  -1.822  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.897  -0.744  -1.447  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.838  -2.084  -1.154  0.00  0.00           C+0
HETATM    9  S   UNK     0       8.144  -2.328  -1.022  0.00  0.00           S+0
HETATM   10  C   UNK     0       7.644  -0.724  -1.346  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.253  -0.174  -1.404  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.015   1.138  -1.680  0.00  0.00           C+0
HETATM   13  S   UNK     0       4.301   1.187  -1.600  0.00  0.00           S+0
HETATM   14  C   UNK     0       4.021  -0.443  -1.222  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.771  -1.155  -0.849  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.847  -2.382  -0.232  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.688  -2.936   0.244  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.413  -2.312   0.131  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.408  -1.104  -0.493  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.595  -0.567  -0.961  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.761  -0.219  -0.813  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.160   0.040  -2.140  0.00  0.00           C+0
HETATM   23  S   UNK     0      -2.442   1.143  -1.932  0.00  0.00           S+0
HETATM   24  C   UNK     0      -2.416   1.233  -0.206  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.455   0.429   0.094  0.00  0.00           N+0
HETATM   26  C   UNK     0      -3.236   2.081   0.753  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.936   3.555   0.407  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.413   3.681   0.635  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.564   4.396   1.268  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.302   5.397   0.623  0.00  0.00           C+0
HETATM   31  N   UNK     0      -2.752   1.876   2.087  0.00  0.00           N+0
HETATM   32  C   UNK     0      -3.362   2.542   3.213  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.660   2.831   4.212  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.819   2.879   3.183  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.396   3.937   3.849  0.00  0.00           C+0
HETATM   36  S   UNK     0      -7.049   3.772   3.396  0.00  0.00           S+0
HETATM   37  C   UNK     0      -6.906   2.392   2.407  0.00  0.00           C+0
HETATM   38  N   UNK     0      -5.623   2.129   2.470  0.00  0.00           N+0
HETATM   39  C   UNK     0      -7.747   1.482   1.566  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.710   2.341   0.791  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.598   3.128   1.731  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.915   3.313  -0.050  0.00  0.00           C+0
HETATM   43  N   UNK     0      -8.440   0.532   2.424  0.00  0.00           N+0
HETATM   44  C   UNK     0      -9.681  -0.068   2.149  0.00  0.00           C+0
HETATM   45  O   UNK     0     -10.514  -0.134   3.122  0.00  0.00           O+0
HETATM   46  C   UNK     0     -10.059  -0.615   0.816  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.349  -0.651   0.343  0.00  0.00           C+0
HETATM   48  S   UNK     0     -11.099  -1.394  -1.204  0.00  0.00           S+0
HETATM   49  C   UNK     0      -9.397  -1.593  -1.115  0.00  0.00           C+0
HETATM   50  N   UNK     0      -9.127  -1.090   0.063  0.00  0.00           N+0
HETATM   51  C   UNK     0      -8.372  -2.133  -1.990  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.791  -2.959  -2.970  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.231  -3.295  -3.138  0.00  0.00           C+0
HETATM   54  N   UNK     0      -6.980  -1.890  -1.944  0.00  0.00           N+0
HETATM   55  C   UNK     0      -6.118  -1.888  -0.820  0.00  0.00           C+0
HETATM   56  O   UNK     0      -5.541  -0.750  -0.599  0.00  0.00           O+0
HETATM   57  C   UNK     0      -5.797  -2.968   0.097  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.950  -3.694   0.733  0.00  0.00           C+0
HETATM   59  C   UNK     0      -7.513  -4.638  -0.303  0.00  0.00           C+0
HETATM   60  O   UNK     0      -6.354  -4.532   1.723  0.00  0.00           O+0
HETATM   61  N   UNK     0      -4.883  -3.921  -0.547  0.00  0.00           N+0
HETATM   62  C   UNK     0      -3.883  -4.670   0.091  0.00  0.00           C+0
HETATM   63  O   UNK     0      -4.052  -5.967   0.063  0.00  0.00           O+0
HETATM   64  C   UNK     0      -2.664  -4.173   0.787  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.368  -4.507   2.097  0.00  0.00           C+0
HETATM   66  S   UNK     0      -0.840  -3.746   2.295  0.00  0.00           S+0
HETATM   67  C   UNK     0      -0.698  -3.063   0.701  0.00  0.00           C+0
HETATM   68  N   UNK     0      -1.797  -3.450   0.144  0.00  0.00           N+0
HETATM   69  N   UNK     0       5.243  -0.959  -1.178  0.00  0.00           N+0
HETATM   70  N   UNK     0       8.780  -0.096  -1.536  0.00  0.00           N+0
HETATM   71  C   UNK     0      14.064   0.826  -0.776  0.00  0.00           C+0
HETATM   72  O   UNK     0      13.154   0.985   0.155  0.00  0.00           O+0
HETATM   73  N   UNK     0      15.175   1.645  -0.597  0.00  0.00           N+0
HETATM   74  C   UNK     0      15.296   2.565   0.536  0.00  0.00           C+0
HETATM   75  C   UNK     0      15.285   1.869   1.857  0.00  0.00           C+0
HETATM   76  C   UNK     0      16.452   0.923   2.060  0.00  0.00           C+0
HETATM   77  O   UNK     0      15.421   2.870   2.843  0.00  0.00           O+0
HETATM   78  H   UNK     0      15.745   1.104  -3.413  0.00  0.00           H+0
HETATM   79  H   UNK     0      16.513  -0.155  -2.329  0.00  0.00           H+0
HETATM   80  H   UNK     0      16.104  -0.518  -3.987  0.00  0.00           H+0
HETATM   81  H   UNK     0      14.025  -1.284  -3.448  0.00  0.00           H+0
HETATM   82  H   UNK     0      12.414  -1.845  -1.435  0.00  0.00           H+0
HETATM   83  H   UNK     0      10.661  -2.816  -1.031  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.739   1.943  -1.893  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.797  -2.851  -0.150  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.758  -3.904   0.751  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.735  -0.358  -3.068  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.296   1.936   0.585  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.158   3.797  -0.637  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.904   3.042  -0.119  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.184   3.274   1.631  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.073   4.704   0.476  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.755   6.024   1.413  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.152   5.007   0.029  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.643   6.064   0.016  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.941   1.244   2.303  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.915   4.691   4.498  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.091   0.995   0.822  0.00  0.00           H+0
HETATM   99  H   UNK     0      -9.372   1.736   0.133  0.00  0.00           H+0
HETATM  100  H   UNK     0     -10.673   2.997   1.464  0.00  0.00           H+0
HETATM  101  H   UNK     0      -9.339   4.214   1.736  0.00  0.00           H+0
HETATM  102  H   UNK     0      -9.475   2.792   2.775  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.285   4.366   0.052  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.843   3.319   0.218  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.977   3.034  -1.139  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.935   0.297   3.333  0.00  0.00           H+0
HETATM  107  H   UNK     0     -12.289  -0.310   0.796  0.00  0.00           H+0
HETATM  108  H   UNK     0      -8.118  -3.416  -3.683  0.00  0.00           H+0
HETATM  109  H   UNK     0     -10.349  -4.170  -3.831  0.00  0.00           H+0
HETATM  110  H   UNK     0     -10.839  -2.442  -3.501  0.00  0.00           H+0
HETATM  111  H   UNK     0     -10.559  -3.688  -2.153  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.512  -1.680  -2.910  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.209  -2.543   0.964  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.633  -3.047   1.236  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.277  -5.715  -0.030  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.999  -4.530  -1.299  0.00  0.00           H+0
HETATM  117  H   UNK     0      -8.589  -4.572  -0.456  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.733  -5.436   1.684  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.044  -4.038  -1.593  0.00  0.00           H+0
HETATM  120  H   UNK     0      -2.934  -5.109   2.834  0.00  0.00           H+0
HETATM  121  H   UNK     0      15.973   1.664  -1.247  0.00  0.00           H+0
HETATM  122  H   UNK     0      14.408   3.267   0.545  0.00  0.00           H+0
HETATM  123  H   UNK     0      16.197   3.159   0.420  0.00  0.00           H+0
HETATM  124  H   UNK     0      14.363   1.317   2.045  0.00  0.00           H+0
HETATM  125  H   UNK     0      17.384   1.427   2.321  0.00  0.00           H+0
HETATM  126  H   UNK     0      16.618   0.356   1.118  0.00  0.00           H+0
HETATM  127  H   UNK     0      16.237   0.151   2.839  0.00  0.00           H+0
HETATM  128  H   UNK     0      15.164   3.751   2.501  0.00  0.00           H+0
CONECT    1    2   78   79   80                                             
CONECT    2    1    3   81                                                  
CONECT    3    2    4   71                                                  
CONECT    4    3    5   82                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   70                                                  
CONECT    8    7    9   83                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   70                                                  
CONECT   11   10   12   69                                                  
CONECT   12   11   13   84                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   69                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   85                                                  
CONECT   17   16   18   86                                                  
CONECT   18   17   19   67                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22   25                                                  
CONECT   22   21   23   87                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   21                                                       
CONECT   26   24   27   31   88                                             
CONECT   27   26   28   29   89                                             
CONECT   28   27   90   91   92                                             
CONECT   29   27   30                                                       
CONECT   30   29   93   94   95                                             
CONECT   31   26   32   96                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38                                                  
CONECT   35   34   36   97                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   34                                                       
CONECT   39   37   40   43   98                                             
CONECT   40   39   41   42   99                                             
CONECT   41   40  100  101  102                                             
CONECT   42   40  103  104  105                                             
CONECT   43   39   44  106                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   50                                                  
CONECT   47   46   48  107                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   46                                                       
CONECT   51   49   52   54                                                  
CONECT   52   51   53  108                                                  
CONECT   53   52  109  110  111                                             
CONECT   54   51   55  112                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   61  113                                             
CONECT   58   57   59   60  114                                             
CONECT   59   58  115  116  117                                             
CONECT   60   58  118                                                       
CONECT   61   57   62  119                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   68                                                  
CONECT   65   64   66  120                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   18                                                  
CONECT   68   67   64                                                       
CONECT   69   14   11                                                       
CONECT   70   10    7                                                       
CONECT   71    3   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74  121                                                  
CONECT   74   73   75  122  123                                             
CONECT   75   74   76   77  124                                             
CONECT   76   75  125  126  127                                             
CONECT   77   75  128                                                       
CONECT   78    1                                                            
CONECT   79    1                                                            
CONECT   80    1                                                            
CONECT   81    2                                                            
CONECT   82    4                                                            
CONECT   83    8                                                            
CONECT   84   12                                                            
CONECT   85   16                                                            
CONECT   86   17                                                            
CONECT   87   22                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   28                                                            
CONECT   92   28                                                            
CONECT   93   30                                                            
CONECT   94   30                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   35                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   41                                                            
CONECT  101   41                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   47                                                            
CONECT  108   52                                                            
CONECT  109   53                                                            
CONECT  110   53                                                            
CONECT  111   53                                                            
CONECT  112   54                                                            
CONECT  113   57                                                            
CONECT  114   58                                                            
CONECT  115   59                                                            
CONECT  116   59                                                            
CONECT  117   59                                                            
CONECT  118   60                                                            
CONECT  119   61                                                            
CONECT  120   65                                                            
CONECT  121   73                                                            
CONECT  122   74                                                            
CONECT  123   74                                                            
CONECT  124   75                                                            
CONECT  125   76                                                            
CONECT  126   76                                                            
CONECT  127   76                                                            
CONECT  128   77                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  270    0
END
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3D PDB for NP0022785 (Thiocillin III)

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SMILES for NP0022785 (Thiocillin III)
[H]O[C@]([H])(C([H])([H])[H])C([H])([H])N([H])C(=O)C(\N([H])C(=O)C1=C([H])SC(=N1)C1=C([H])SC(=N1)C1=C([H])C([H])=C2C3=NC(=C([H])S3)C(=O)N([H])[C@@]([H])(C(=O)N([H])\C(=C(/[H])C([H])([H])[H])C3=NC(=C([H])S3)C(=O)N([H])[C@]([H])(C3=NC(=C([H])S3)C(=O)N([H])[C@]([H])(C3=NC(=C([H])S3)C2=N1)[C@@]([H])(OC([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])=C(\[H])C([H])([H])[H]
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INCHI for NP0022785 (Thiocillin III)
InChI=1S/C49H51N13O9S6/c1-9-25(38(65)50-13-21(5)63)52-39(66)29-16-74-47(57-29)33-19-75-46(59-33)27-12-11-24-37(51-27)28-14-76-49(54-28)36(23(7)71-8)62-42(69)32-18-77-48(58-32)34(20(3)4)60-40(67)31-17-73-45(56-31)26(10-2)53-43(70)35(22(6)64)61-41(68)30-15-72-44(24)55-30/h9-12,14-23,34-36,63-64H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)/b25-9+,26-10+/t21-,22-,23+,34+,35-,36+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2E)-2-{[(2-{2-[(12S,19S,26E,29R)-26-ethylidene-14,21,28,31-tetrahydroxy-29-[(1R)-1-hydroxyethyl]-12-[(1S)-1-methoxyethyl]-19-(propan-2-yl)-10,17,24,34-tetrathia-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]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)(hydroxy)methylidene]amino}-N-[(2R)-2-hydroxypropyl]but-2-enimidateGenerator
Chemical FormulaC49H51N13O9S6
Average Mass1158.3900 Da
Monoisotopic Mass1157.22570 Da
IUPAC Name(2E)-2-[(2-{2-[(12S,19S,26E,29R)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(1S)-1-methoxyethyl]-14,21,28,31-tetraoxo-19-(propan-2-yl)-10,17,24,34-tetrathia-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]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)formamido]-N-[(2R)-2-hydroxypropyl]but-2-enamide
Traditional Name(2E)-2-[(2-{2-[(12S,19S,26E,29R)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-19-isopropyl-12-[(1S)-1-methoxyethyl]-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-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]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)formamido]-N-[(2R)-2-hydroxypropyl]but-2-enamide
CAS Registry NumberNot Available
SMILES
CO[C@@H](C)[C@@H]1NC(=O)C2=CSC(=N2)[C@@H](NC(=O)C2=CSC(=N2)\C(NC(=O)[C@H](NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C2=NC(=CS2)C2=NC(=CS2)C(=O)N\C(=C\C)C(=O)NC[C@@H](C)O)C2=CSC1=N2)[C@@H](C)O)=C/C)C(C)C
InChI Identifier
InChI=1S/C49H51N13O9S6/c1-9-25(38(65)50-13-21(5)63)52-39(66)29-16-74-47(57-29)33-19-75-46(59-33)27-12-11-24-37(51-27)28-14-76-49(54-28)36(23(7)71-8)62-42(69)32-18-77-48(58-32)34(20(3)4)60-40(67)31-17-73-45(56-31)26(10-2)53-43(70)35(22(6)64)61-41(68)30-15-72-44(24)55-30/h9-12,14-23,34-36,63-64H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)/b25-9+,26-10+/t21-,22-,23+,34+,35-,36+/m1/s1
InChI KeyXNGPWJFNCGGKBM-YJLHQFMLSA-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
BacillusNPAtlas
Bacillus badius AR-91Bacteria
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.74ALOGPS
logP4.55ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)10.82ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area314.52 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity320.92 m³·mol⁻¹ChemAxon
Polarizability121.07 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA021146  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78443148  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139589171  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References