Np mrd loader

Showing NP-Card for Microcionamide B (NP0026942)

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Record Information
Version2.0
Created at2021-06-19 18:42:07 UTC
Updated at2021-06-29 23:52:46 UTC
NP-MRD IDNP0026942
Secondary Accession NumbersNone
Natural Product Identification
Common NameMicrocionamide B
Provided ByJEOL DatabaseJEOL Logo
Description Microcionamide B is found in Clathria (Thalysias) abietina. Microcionamide B was first documented in 2004 (Davis, R. A., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0026942 (Microcionamide B)


  Mrv1652306192120423D          

130131  0  0  0  0            999 V2000
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   -1.2239    0.4794   -2.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0026942 (Microcionamide B)

     RDKit          3D

130131  0  0  0  0  0  0  0  0999 V2000
    3.3737    0.6411   -5.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.1019   -4.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182    0.6731   -3.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3952    1.9735   -2.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -0.2323   -2.1135 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0020    0.3991   -1.4999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.4794   -2.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080    0.0806   -3.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    1.2034   -1.3037 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0026942 (Microcionamide B)


  Mrv1652306192120423D          

130131  0  0  0  0            999 V2000
    3.3737    0.6411   -5.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.1019   -4.0003 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8182    0.6731   -3.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3952    1.9735   -2.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -0.2323   -2.1135 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0020    0.3991   -1.4999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.4794   -2.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080    0.0806   -3.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    1.2034   -1.3037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6879    2.5648   -1.9564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5576    3.5922   -1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    3.1051   -1.3878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5588    4.3117   -2.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8440    0.8665    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3323   -0.5175    2.5054 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6444   -2.2072    1.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -2.8623    3.2129 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.1500   -3.8439    3.6341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5340   -3.8874    5.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100   -5.2350    3.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0499   -4.3223    2.8426 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1808   -5.0706    1.3863 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016   -3.7134   -0.1427 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765   -4.1057   -0.7706 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6778   -2.9490   -1.5894 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0813   -3.3866   -2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023   -4.5083   -2.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185   -2.3716   -2.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169   -2.4892   -2.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923   -1.4739   -2.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8904   -0.1131   -1.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6081    0.1525   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2881    1.4481   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609    2.4860   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5524    2.2306   -2.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9342   -2.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -1.7062   -0.8004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -0.5234   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.3087   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    0.0007   -5.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9275    1.5449   -4.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400    0.9239   -5.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394   -0.3280   -3.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -1.0596   -4.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    0.9645   -3.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064    1.7870   -2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    2.6781   -3.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    2.4772   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159   -1.1596   -2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212    0.7385   -0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008    0.5409   -1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336    2.3894   -3.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    3.8962   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703    4.4929   -2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115    3.1920   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756    2.3131   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    3.3751   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5501    4.5777   -1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141    5.1865   -2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543    4.0969   -3.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678    1.8277    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870    0.0074    2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839    0.8149    3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270    3.0444    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784    3.1483    3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068    3.6365    3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    0.2851    5.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708    2.0003    5.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697    2.5091    6.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9423    0.8126    5.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482    1.2453    7.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    2.8415    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -0.3236    3.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073   -0.6240    5.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    2.0687    5.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960    0.4723    6.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    1.0216    6.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126    2.2132    4.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799    0.7831    3.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659   -0.1076    5.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    1.4037    6.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245    1.4350    5.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270    0.0350    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396   -2.7273    4.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -2.2774    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4477   -1.8006    3.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8895   -2.0130    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -3.3267    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5128   -5.2568    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4968   -5.9712    3.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -4.4701    2.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -4.9616    3.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -5.0117   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -4.3272    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865   -2.7760   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -1.4748   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6143   -3.4683   -2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2008   -1.6301   -2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317   -0.6470    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    1.6478    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    3.4943   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5302    3.0404   -3.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0824    0.7466   -3.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351   -1.7862    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57129  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026942

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(\[H])=C(\[H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])SSC1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H70N8O7S2/c1-11-25(7)33-40(55)47-30(37(52)45-21-20-29-18-16-15-17-19-29)22-59-60-23-31(46-39(54)32(44)24(5)6)38(53)48-34(26(8)12-2)41(56)50-36(28(10)14-4)43(58)51-35(27(9)13-3)42(57)49-33/h15-21,24-28,30-36H,11-14,22-23,44H2,1-10H3,(H,45,52)(H,46,54)(H,47,55)(H,48,53)(H,49,57)(H,50,56)(H,51,58)/b21-20-/t25-,26+,27+,28+,30+,31-,32-,33-,34-,35-,36-/m0/s1

> <INCHI_KEY>
KAIYBVUCMOTXEJ-PQJANRAXSA-N

> <FORMULA>
C43H70N8O7S2

> <MOLECULAR_WEIGHT>
875.2

> <EXACT_MASS>
874.480888974

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
93.95966318325489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7S,10S,13S,16S,19R)-19-[(2S)-2-amino-3-methylbutanamido]-10,13,16-tris[(2R)-butan-2-yl]-7-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-N-[(Z)-2-phenylethenyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.7270107559999994

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.919110610295375

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.527236087634163

> <JCHEM_PKA_STRONGEST_BASIC>
8.213243458468366

> <JCHEM_POLAR_SURFACE_AREA>
229.72

> <JCHEM_REFRACTIVITY>
237.72050000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7S,10S,13S,16S,19R)-19-[(2S)-2-amino-3-methylbutanamido]-10,13,16-tris[(2R)-butan-2-yl]-7-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-N-[(Z)-2-phenylethenyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0026942 (Microcionamide B)

     RDKit          3D

130131  0  0  0  0  0  0  0  0999 V2000
    3.3737    0.6411   -5.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.1019   -4.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182    0.6731   -3.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3952    1.9735   -2.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -0.2323   -2.1135 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0020    0.3991   -1.4999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.4794   -2.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080    0.0806   -3.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    1.2034   -1.3037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6879    2.5648   -1.9564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5576    3.5922   -1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    3.1051   -1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588    4.3117   -2.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102    1.3409    0.1225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440    0.8665    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    0.3151    0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0026942 (Microcionamide B)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.374   0.641  -5.234  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.878  -0.102  -4.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.818   0.673  -3.195  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.395   1.974  -2.619  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.173  -0.232  -2.114  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.002   0.399  -1.500  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.224   0.479  -2.112  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.408   0.081  -3.260  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.330   1.203  -1.304  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.688   2.565  -1.956  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.558   3.592  -1.818  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.018   3.105  -1.388  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.559   4.312  -2.143  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.010   1.341   0.123  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.844   0.867   1.113  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.917   0.315   0.876  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.295   1.017   2.559  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.417   1.470   3.528  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.878   2.906   3.247  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.974   1.294   4.994  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.103   1.479   5.998  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.117   1.889   2.611  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.185   1.600   2.904  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.014   2.453   2.580  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.592   0.238   3.524  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.454   0.392   4.814  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.631   1.030   5.938  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.789   1.140   4.600  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.771   0.954   5.752  0.00  0.00           C+0
HETATM   30  N   UNK     0       1.332  -0.518   2.505  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.604  -1.858   2.456  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.644  -2.207   1.887  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.707  -2.862   3.213  0.00  0.00           C+0
HETATM   34  N   UNK     0      -0.708  -2.580   3.027  0.00  0.00           N+0
HETATM   35  C   UNK     0      -1.692  -3.006   3.890  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.444  -3.495   4.985  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.120  -2.732   3.338  0.00  0.00           C+0
HETATM   38  N   UNK     0      -3.017  -2.447   1.880  0.00  0.00           N+0
HETATM   39  C   UNK     0      -4.150  -3.844   3.634  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.534  -3.887   5.117  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.710  -5.235   3.167  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.050  -4.322   2.843  0.00  0.00           C+0
HETATM   43  S   UNK     0       0.181  -5.071   1.386  0.00  0.00           S+0
HETATM   44  S   UNK     0       0.402  -3.713  -0.143  0.00  0.00           S+0
HETATM   45  C   UNK     0       2.076  -4.106  -0.771  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.678  -2.949  -1.589  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.081  -3.387  -2.064  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.302  -4.508  -2.515  0.00  0.00           O+0
HETATM   49  N   UNK     0       5.019  -2.372  -2.030  0.00  0.00           N+0
HETATM   50  C   UNK     0       6.317  -2.489  -2.452  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.192  -1.474  -2.439  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.890  -0.113  -1.984  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.608   0.153  -0.638  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.288   1.448  -0.230  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.261   2.486  -1.160  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.552   2.231  -2.499  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.867   0.934  -2.911  0.00  0.00           C+0
HETATM   58  N   UNK     0       2.764  -1.706  -0.800  0.00  0.00           N+0
HETATM   59  C   UNK     0       2.109  -0.523  -0.925  0.00  0.00           C+0
HETATM   60  O   UNK     0       2.254   0.309  -0.020  0.00  0.00           O+0
HETATM   61  H   UNK     0       4.050   0.001  -5.809  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.928   1.545  -4.964  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.540   0.924  -5.884  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.739  -0.328  -3.366  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.457  -1.060  -4.328  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.025   0.965  -3.896  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.306   1.787  -2.043  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.646   2.678  -3.418  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.678   2.477  -1.965  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.816  -1.160  -2.567  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.121   0.739  -0.554  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.201   0.541  -1.392  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.834   2.389  -3.031  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.413   3.896  -0.776  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.770   4.493  -2.402  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.612   3.192  -2.192  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.776   2.313  -1.431  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.899   3.375  -0.332  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.550   4.578  -1.762  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.914   5.186  -2.019  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.654   4.097  -3.212  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.168   1.828   0.403  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.987   0.007   2.828  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.284   0.815   3.367  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.127   3.044   2.190  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.778   3.148   3.819  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.107   3.636   3.513  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.567   0.285   5.128  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.171   2.000   5.233  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.470   2.509   6.008  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.942   0.813   5.773  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.748   1.245   7.007  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.236   2.841   2.283  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.293  -0.324   3.807  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.707  -0.624   5.148  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.374   2.069   5.708  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.296   0.472   6.101  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.176   1.022   6.887  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.613   2.213   4.472  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.280   0.783   3.688  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.966  -0.108   5.935  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.400   1.404   6.676  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.724   1.435   5.511  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.927   0.035   1.881  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.940  -2.727   4.277  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.048  -2.277   2.114  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.448  -1.801   3.816  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.890  -2.013   1.559  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.951  -3.327   1.364  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.070  -3.594   3.087  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.380  -4.567   5.272  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.838  -2.897   5.471  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.713  -4.240   5.747  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.513  -5.257   2.091  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.807  -5.570   3.686  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.497  -5.971   3.366  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.127  -4.470   2.711  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.761  -4.962   3.685  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.004  -5.012  -1.382  0.00  0.00           H+0
HETATM  120  H   UNK     0       2.734  -4.327   0.078  0.00  0.00           H+0
HETATM  121  H   UNK     0       2.087  -2.776  -2.492  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.710  -1.475  -1.664  0.00  0.00           H+0
HETATM  123  H   UNK     0       6.614  -3.468  -2.825  0.00  0.00           H+0
HETATM  124  H   UNK     0       8.201  -1.630  -2.814  0.00  0.00           H+0
HETATM  125  H   UNK     0       6.632  -0.647   0.099  0.00  0.00           H+0
HETATM  126  H   UNK     0       6.058   1.648   0.814  0.00  0.00           H+0
HETATM  127  H   UNK     0       6.010   3.494  -0.840  0.00  0.00           H+0
HETATM  128  H   UNK     0       6.530   3.040  -3.224  0.00  0.00           H+0
HETATM  129  H   UNK     0       7.082   0.747  -3.960  0.00  0.00           H+0
HETATM  130  H   UNK     0       3.235  -1.786   0.105  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    3    1   64   65                                             
CONECT    3    4    2    5   66                                             
CONECT    4    3   67   68   69                                             
CONECT    5    6    3   59   70                                             
CONECT    6    7    5   71                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   72                                             
CONECT   10    9   11   12   73                                             
CONECT   11   10   74   75   76                                             
CONECT   12   10   13   77   78                                             
CONECT   13   12   79   80   81                                             
CONECT   14   15    9   82                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22   83                                             
CONECT   18   17   19   20   84                                             
CONECT   19   18   85   86   87                                             
CONECT   20   18   21   88   89                                             
CONECT   21   20   90   91   92                                             
CONECT   22   23   17   93                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   30   26   23   94                                             
CONECT   26   25   27   28   95                                             
CONECT   27   26   96   97   98                                             
CONECT   28   26   29   99  100                                             
CONECT   29   28  101  102  103                                             
CONECT   30   25   31  104                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   34   31   42  105                                             
CONECT   34   33   35  106                                                  
CONECT   35   34   37   36                                                  
CONECT   36   35                                                            
CONECT   37   35   39   38  107                                             
CONECT   38   37  108  109                                                  
CONECT   39   40   41   37  110                                             
CONECT   40   39  111  112  113                                             
CONECT   41   39  114  115  116                                             
CONECT   42   43   33  117  118                                             
CONECT   43   44   42                                                       
CONECT   44   45   43                                                       
CONECT   45   46   44  119  120                                             
CONECT   46   58   47   45  121                                             
CONECT   47   48   49   46                                                  
CONECT   48   47                                                            
CONECT   49   47   50  122                                                  
CONECT   50   49   51  123                                                  
CONECT   51   50   52  124                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54  125                                                  
CONECT   54   53   55  126                                                  
CONECT   55   54   56  127                                                  
CONECT   56   55   57  128                                                  
CONECT   57   56   52  129                                                  
CONECT   58   59   46  130                                                  
CONECT   59   60    5   58                                                  
CONECT   60   59                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    2                                                            
CONECT   65    2                                                            
CONECT   66    3                                                            
CONECT   67    4                                                            
CONECT   68    4                                                            
CONECT   69    4                                                            
CONECT   70    5                                                            
CONECT   71    6                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   11                                                            
CONECT   75   11                                                            
CONECT   76   11                                                            
CONECT   77   12                                                            
CONECT   78   12                                                            
CONECT   79   13                                                            
CONECT   80   13                                                            
CONECT   81   13                                                            
CONECT   82   14                                                            
CONECT   83   17                                                            
CONECT   84   18                                                            
CONECT   85   19                                                            
CONECT   86   19                                                            
CONECT   87   19                                                            
CONECT   88   20                                                            
CONECT   89   20                                                            
CONECT   90   21                                                            
CONECT   91   21                                                            
CONECT   92   21                                                            
CONECT   93   22                                                            
CONECT   94   25                                                            
CONECT   95   26                                                            
CONECT   96   27                                                            
CONECT   97   27                                                            
CONECT   98   27                                                            
CONECT   99   28                                                            
CONECT  100   28                                                            
CONECT  101   29                                                            
CONECT  102   29                                                            
CONECT  103   29                                                            
CONECT  104   30                                                            
CONECT  105   33                                                            
CONECT  106   34                                                            
CONECT  107   37                                                            
CONECT  108   38                                                            
CONECT  109   38                                                            
CONECT  110   39                                                            
CONECT  111   40                                                            
CONECT  112   40                                                            
CONECT  113   40                                                            
CONECT  114   41                                                            
CONECT  115   41                                                            
CONECT  116   41                                                            
CONECT  117   42                                                            
CONECT  118   42                                                            
CONECT  119   45                                                            
CONECT  120   45                                                            
CONECT  121   46                                                            
CONECT  122   49                                                            
CONECT  123   50                                                            
CONECT  124   51                                                            
CONECT  125   53                                                            
CONECT  126   54                                                            
CONECT  127   55                                                            
CONECT  128   56                                                            
CONECT  129   57                                                            
CONECT  130   58                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  262    0
END
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3D PDB for NP0026942 (Microcionamide B)

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SMILES for NP0026942 (Microcionamide B)
[H]N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(\[H])=C(\[H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])SSC1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0026942 (Microcionamide B)
InChI=1S/C43H70N8O7S2/c1-11-25(7)33-40(55)47-30(37(52)45-21-20-29-18-16-15-17-19-29)22-59-60-23-31(46-39(54)32(44)24(5)6)38(53)48-34(26(8)12-2)41(56)50-36(28(10)14-4)43(58)51-35(27(9)13-3)42(57)49-33/h15-21,24-28,30-36H,11-14,22-23,44H2,1-10H3,(H,45,52)(H,46,54)(H,47,55)(H,48,53)(H,49,57)(H,50,56)(H,51,58)/b21-20-/t25-,26+,27+,28+,30+,31-,32-,33-,34-,35-,36-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC43H70N8O7S2
Average Mass875.2000 Da
Monoisotopic Mass874.48089 Da
IUPAC Name(4S,7S,10S,13S,16S,19R)-19-[(2S)-2-amino-3-methylbutanamido]-10,13,16-tris[(2R)-butan-2-yl]-7-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-N-[(Z)-2-phenylethenyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide
Traditional Name(4S,7S,10S,13S,16S,19R)-19-[(2S)-2-amino-3-methylbutanamido]-10,13,16-tris[(2R)-butan-2-yl]-7-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-N-[(Z)-2-phenylethenyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide
CAS Registry NumberNot Available
SMILES
[H]N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(\[H])=C(\[H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])SSC1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C43H70N8O7S2/c1-11-25(7)33-40(55)47-30(37(52)45-21-20-29-18-16-15-17-19-29)22-59-60-23-31(46-39(54)32(44)24(5)6)38(53)48-34(26(8)12-2)41(56)50-36(28(10)14-4)43(58)51-35(27(9)13-3)42(57)49-33/h15-21,24-28,30-36H,11-14,22-23,44H2,1-10H3,(H,45,52)(H,46,54)(H,47,55)(H,48,53)(H,49,57)(H,50,56)(H,51,58)/b21-20-/t25-,26+,27+,28+,30+,31-,32-,33-,34-,35-,36-/m0/s1
InChI KeyKAIYBVUCMOTXEJ-PQJANRAXSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Clathria abietinaJEOL database
    • Davis, R. A., et al, J. Org. Chem. 69, 4170 (2004)
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
logP3.53ALOGPS
logP3.73ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)11.53ChemAxon
pKa (Strongest Basic)8.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area229.72 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity237.72 m³·mol⁻¹ChemAxon
Polarizability93.96 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Davis, R. A., et al. (2004). Davis, R. A., et al, J. Org. Chem. 69, 4170 (2004). J. Org. Chem..