Np mrd loader

Showing NP-Card for Archazolid D (NP0007105)

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Record Information
Version2.0
Created at2020-12-09 03:59:29 UTC
Updated at2021-07-15 16:56:40 UTC
NP-MRD IDNP0007105
Secondary Accession NumbersNone
Natural Product Identification
Common NameArchazolid D
Provided ByNPAtlasNPAtlas Logo
Description Archazolid D is found in Cystobacter. Archazolid D was first documented in 2007 (PMID: 17551213). Based on a literature review very few articles have been published on N-methyl[(1S)-1-{4-[(2S,3S,4Z,6Z,8S,9S,10R,11Z,13Z,15E,17S,18S,19Z,22Z)-10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy]carboximidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0007105 (Archazolid D)


  Mrv1652307012119093D          

136138  0  0  0  0            999 V2000
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 59130  1  0  0  0  0
 60131  1  0  0  0  0
 61132  1  6  0  0  0
 62133  1  0  0  0  0
 62134  1  0  0  0  0
 62135  1  0  0  0  0
 63136  1  0  0  0  0
M  END
Download

3D MOL for NP0007105 (Archazolid D)

     RDKit          3D

136138  0  0  0  0  0  0  0  0999 V2000
   -9.5001   -3.3645   -2.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9609   -2.3577   -2.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8945   -3.2194   -3.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3846   -3.2766    0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1174   -3.1975   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
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 63136  1  0
M  END
Download

3D SDF for NP0007105 (Archazolid D)


  Mrv1652307012119093D          

136138  0  0  0  0            999 V2000
   -9.5001   -3.3645   -2.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2443   -2.8666   -2.5626 N   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.5518   -1.7167   -1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4624    0.3904   -1.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.6072   -1.5418    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1465   -1.1114    3.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569   -2.0769    3.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0007105

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])/C1=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])\C([H])=C(C([H])([H])[H])/C([H])([H])\C([H])=C(/C(=O)O[C@]([H])(C2=C([H])SC(=N2)[C@@]([H])(OC(=O)N([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])\C([H])=C(\[H])/C(=C\1/[H])/C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H72N2O13S/c1-26(2)19-38(62-48(58)49-10)45-50-35(25-64-45)44-30(6)14-12-13-29(5)43(59-11)33(9)36(53)18-16-27(3)20-34(23-51)22-32(8)37(21-28(4)15-17-31(7)46(57)63-44)60-47-42(56)41(55)40(54)39(24-52)61-47/h12-14,16-18,20-22,25-26,30,32-33,36-44,47,51-56H,15,19,23-24H2,1-11H3,(H,49,58)/b14-12-,18-16-,27-20-,28-21-,29-13-,31-17-,34-22+/t30-,32-,33-,36+,37+,38-,39+,40+,41-,42+,43+,44-,47+/m0/s1

> <INCHI_KEY>
PRYQWZDWIKKKKA-GAWLOLQLSA-N

> <FORMULA>
C48H72N2O13S

> <MOLECULAR_WEIGHT>
917.17

> <EXACT_MASS>
916.47551156

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
99.19734313602603

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-{4-[(2S,3S,4Z,6Z,8S,9S,10R,11Z,13Z,15E,17S,18S,19Z,22Z)-10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutyl N-methylcarbamate

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
5.197181207333333

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.15672750311207

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20488983374678

> <JCHEM_PKA_STRONGEST_BASIC>
0.774421986145846

> <JCHEM_POLAR_SURFACE_AREA>
226.58999999999997

> <JCHEM_REFRACTIVITY>
249.88620000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-{4-[(2S,3S,4Z,6Z,8S,9S,10R,11Z,13Z,15E,17S,18S,19Z,22Z)-10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0007105 (Archazolid D)

     RDKit          3D

136138  0  0  0  0  0  0  0  0999 V2000
   -9.5001   -3.3645   -2.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2443   -2.8666   -2.5626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9609   -2.3577   -2.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0554   -2.3507   -3.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5518   -1.7167   -1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2934   -1.1463   -1.2099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4624    0.3904   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2774    0.7250    0.1095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6421    0.1025    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4651    2.2500    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6072   -1.5418    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7739   -0.7954    0.7869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -1.2586    1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905   -0.4660    2.7507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1465   -1.1114    3.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569   -2.0769    3.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -1.8817    5.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -3.4640    3.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -4.5890    4.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -3.8795    2.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -2.9233    1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -3.0627    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -3.9104   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -2.4406   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -1.6159   -0.0905 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0528   -1.9581   -0.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119   -1.8969    0.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2918   -1.2786   -0.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9359   -2.1138   -1.4187 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1506   -2.3732   -2.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -3.2194   -3.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3992   -3.4328   -0.8488 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3846   -3.2766    0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406   -4.1440   -0.1962 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4009   -4.6163   -1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5754   -3.1911    0.7478 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5240   -2.9162    1.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476   -0.1360   -0.5646 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0849   -0.0618   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    0.7466    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    1.8986    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    2.3941    1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    3.6152    2.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735    2.5606   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    3.7446   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    3.9688   -2.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275    4.8162   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994    5.2404   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    4.6695   -1.7012 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0457    4.6845   -3.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501    3.3320   -1.2875 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1250    2.5336   -2.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155    3.2673   -0.5255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8714    3.9337   -1.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778    3.1939   -1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    3.9332    0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    5.3088    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092    3.4716    1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328    2.2193    2.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225    1.0811    2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382    0.8387    2.0055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8664    1.9406    2.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970   -2.5396    2.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6566   -2.9865    0.9616 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1174   -3.1975   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5415   -4.4790   -2.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2108   -2.9530   -3.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0358   -3.2468   -3.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380   -1.2823   -2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300    0.7758   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299    0.7503   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7397    0.4502    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3435    0.8100    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7213   -0.8920    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6221    2.6315   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3843    2.3928    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5924    2.7546    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5406   -4.9711    2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -1.9175    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -3.2564    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -4.4981   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -4.5802    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619   -3.2569   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601   -2.5278   -1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -1.4426    0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956   -1.2583    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0546   -1.4138   -3.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8810   -5.3609   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018   -3.6043    1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6776   -1.9569    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575    0.0928   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2222    2.5485    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0007105 (Archazolid D)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.500  -3.365  -2.599  0.00  0.00           C+0
HETATM    2  N   UNK     0      -8.244  -2.867  -2.563  0.00  0.00           N+0
HETATM    3  C   UNK     0      -6.961  -2.358  -2.525  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.055  -2.351  -3.396  0.00  0.00           O+0
HETATM    5  O   UNK     0      -6.552  -1.717  -1.317  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.293  -1.146  -1.210  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.462   0.390  -1.102  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.277   0.725   0.110  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.642   0.103   0.040  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.465   2.250   0.152  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.607  -1.542   0.054  0.00  0.00           C+0
HETATM   12  N   UNK     0      -3.774  -0.795   0.787  0.00  0.00           N+0
HETATM   13  C   UNK     0      -3.256  -1.259   1.869  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.291  -0.466   2.751  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.147  -1.111   3.070  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.657  -2.077   3.861  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.337  -1.882   5.135  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.395  -3.464   3.481  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.090  -4.589   4.239  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.430  -3.880   2.539  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.225  -2.923   1.719  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.003  -3.063   0.284  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.135  -3.910  -0.185  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.805  -2.441  -0.565  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.909  -1.616  -0.091  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.053  -1.958  -0.696  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.212  -1.897   0.022  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.292  -1.279  -0.524  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.936  -2.114  -1.419  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.151  -2.373  -2.692  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.894  -3.219  -3.515  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.399  -3.433  -0.849  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.385  -3.277   0.146  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.241  -4.144  -0.196  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.401  -4.616  -1.201  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.575  -3.191   0.748  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.524  -2.916   1.761  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.548  -0.136  -0.565  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.085  -0.062  -0.713  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.070   0.747   0.502  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.744   1.899   0.414  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.077   2.394   1.831  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.554   3.615   2.157  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.173   2.561  -0.760  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.883   3.745  -1.374  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.654   3.969  -2.674  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.127   4.816  -0.834  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.899   5.240  -0.923  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.822   4.670  -1.701  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.046   4.684  -3.082  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.350   3.332  -1.288  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.125   2.534  -2.580  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.916   3.267  -0.526  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.871   3.934  -1.323  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.978   3.194  -1.627  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.964   3.933   0.789  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.614   5.309   0.846  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.509   3.472   1.930  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.133   2.219   2.154  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.523   1.081   2.182  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.938   0.839   2.006  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.866   1.941   2.394  0.00  0.00           C+0
HETATM   63  C   UNK     0      -3.597  -2.540   2.236  0.00  0.00           C+0
HETATM   64  S   UNK     0      -4.657  -2.986   0.962  0.00  0.00           S+0
HETATM   65  H   UNK     0     -10.117  -3.197  -1.640  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.541  -4.479  -2.784  0.00  0.00           H+0
HETATM   67  H   UNK     0     -10.211  -2.953  -3.373  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.036  -3.247  -3.853  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.638  -1.282  -2.099  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.930   0.776  -2.018  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.430   0.750  -0.937  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.740   0.450   1.033  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.344   0.810   0.563  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.721  -0.892   0.497  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.980   0.103  -1.018  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.622   2.632  -0.865  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.384   2.393   0.796  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.592   2.755   0.584  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.961  -0.107   3.585  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.350  -4.296   5.250  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.355  -5.446   4.345  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.924  -4.986   3.663  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.541  -4.971   2.333  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.181  -1.918   2.118  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.296  -3.256   1.902  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.263  -4.498  -1.042  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.454  -4.580   0.615  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.962  -3.257  -0.553  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.660  -2.528  -1.658  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.968  -1.443   0.998  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.896  -1.258   0.940  0.00  0.00           H+0
HETATM   92  H   UNK     0       7.884  -1.587  -1.809  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.150  -2.759  -2.552  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.055  -1.414  -3.280  0.00  0.00           H+0
HETATM   95  H   UNK     0       7.783  -2.852  -3.728  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.839  -4.066  -1.662  0.00  0.00           H+0
HETATM   97  H   UNK     0       8.345  -4.008   0.817  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.615  -5.055   0.350  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.881  -5.361  -0.802  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.702  -3.604   1.289  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.678  -1.957   1.747  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.058   0.093  -1.491  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.638   0.830  -0.293  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.532  -0.900  -0.186  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.808  -0.098  -1.813  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.821   0.379   1.550  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.813   1.697   2.603  0.00  0.00           H+0
HETATM  108  H   UNK     0       5.222   2.549   1.846  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.216   4.226   2.499  0.00  0.00           H+0
HETATM  110  H   UNK     0       5.077   2.037  -1.258  0.00  0.00           H+0
HETATM  111  H   UNK     0       5.532   3.288  -2.749  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.054   3.754  -3.566  0.00  0.00           H+0
HETATM  113  H   UNK     0       5.120   4.984  -2.657  0.00  0.00           H+0
HETATM  114  H   UNK     0       3.726   5.596  -0.178  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.609   6.150  -0.322  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.078   5.348  -1.582  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.703   4.011  -3.331  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.236   2.850  -0.796  0.00  0.00           H+0
HETATM  119  H   UNK     0       1.101   2.128  -2.919  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.596   1.704  -2.431  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.234   3.259  -3.330  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.274   2.256  -0.419  0.00  0.00           H+0
HETATM  123  H   UNK     0      -3.542   2.883  -0.698  0.00  0.00           H+0
HETATM  124  H   UNK     0      -2.838   2.327  -2.287  0.00  0.00           H+0
HETATM  125  H   UNK     0      -3.657   3.888  -2.217  0.00  0.00           H+0
HETATM  126  H   UNK     0      -2.054   5.494   1.839  0.00  0.00           H+0
HETATM  127  H   UNK     0      -0.934   6.105   0.559  0.00  0.00           H+0
HETATM  128  H   UNK     0      -2.452   5.278   0.108  0.00  0.00           H+0
HETATM  129  H   UNK     0      -0.610   4.191   2.794  0.00  0.00           H+0
HETATM  130  H   UNK     0       1.241   2.168   2.348  0.00  0.00           H+0
HETATM  131  H   UNK     0       0.112   0.179   2.363  0.00  0.00           H+0
HETATM  132  H   UNK     0      -2.170   0.601   0.933  0.00  0.00           H+0
HETATM  133  H   UNK     0      -2.442   2.616   3.170  0.00  0.00           H+0
HETATM  134  H   UNK     0      -3.737   1.447   2.925  0.00  0.00           H+0
HETATM  135  H   UNK     0      -3.329   2.476   1.563  0.00  0.00           H+0
HETATM  136  H   UNK     0      -3.270  -3.105   3.114  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3   68                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11   69                                             
CONECT    7    6    8   70   71                                             
CONECT    8    7    9   10   72                                             
CONECT    9    8   73   74   75                                             
CONECT   10    8   76   77   78                                             
CONECT   11    6   12   64                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   63                                                  
CONECT   14   13   15   61   79                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   80   81   82                                             
CONECT   20   18   21   83                                                  
CONECT   21   20   22   84   85                                             
CONECT   22   21   23   24                                                  
CONECT   23   22   86   87   88                                             
CONECT   24   22   25   89                                                  
CONECT   25   24   26   38   90                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   36   91                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   32   92                                             
CONECT   30   29   31   93   94                                             
CONECT   31   30   95                                                       
CONECT   32   29   33   34   96                                             
CONECT   33   32   97                                                       
CONECT   34   32   35   36   98                                             
CONECT   35   34   99                                                       
CONECT   36   34   37   27  100                                             
CONECT   37   36  101                                                       
CONECT   38   25   39   40  102                                             
CONECT   39   38  103  104  105                                             
CONECT   40   38   41  106                                                  
CONECT   41   40   42   44                                                  
CONECT   42   41   43  107  108                                             
CONECT   43   42  109                                                       
CONECT   44   41   45  110                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45  111  112  113                                             
CONECT   47   45   48  114                                                  
CONECT   48   47   49  115                                                  
CONECT   49   48   50   51  116                                             
CONECT   50   49  117                                                       
CONECT   51   49   52   53  118                                             
CONECT   52   51  119  120  121                                             
CONECT   53   51   54   56  122                                             
CONECT   54   53   55                                                       
CONECT   55   54  123  124  125                                             
CONECT   56   53   57   58                                                  
CONECT   57   56  126  127  128                                             
CONECT   58   56   59  129                                                  
CONECT   59   58   60  130                                                  
CONECT   60   59   61  131                                                  
CONECT   61   60   62   14  132                                             
CONECT   62   61  133  134  135                                             
CONECT   63   13   64  136                                                  
CONECT   64   63   11                                                       
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    6                                                            
CONECT   70    7                                                            
CONECT   71    7                                                            
CONECT   72    8                                                            
CONECT   73    9                                                            
CONECT   74    9                                                            
CONECT   75    9                                                            
CONECT   76   10                                                            
CONECT   77   10                                                            
CONECT   78   10                                                            
CONECT   79   14                                                            
CONECT   80   19                                                            
CONECT   81   19                                                            
CONECT   82   19                                                            
CONECT   83   20                                                            
CONECT   84   21                                                            
CONECT   85   21                                                            
CONECT   86   23                                                            
CONECT   87   23                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   25                                                            
CONECT   91   27                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   37                                                            
CONECT  102   38                                                            
CONECT  103   39                                                            
CONECT  104   39                                                            
CONECT  105   39                                                            
CONECT  106   40                                                            
CONECT  107   42                                                            
CONECT  108   42                                                            
CONECT  109   43                                                            
CONECT  110   44                                                            
CONECT  111   46                                                            
CONECT  112   46                                                            
CONECT  113   46                                                            
CONECT  114   47                                                            
CONECT  115   48                                                            
CONECT  116   49                                                            
CONECT  117   50                                                            
CONECT  118   51                                                            
CONECT  119   52                                                            
CONECT  120   52                                                            
CONECT  121   52                                                            
CONECT  122   53                                                            
CONECT  123   55                                                            
CONECT  124   55                                                            
CONECT  125   55                                                            
CONECT  126   57                                                            
CONECT  127   57                                                            
CONECT  128   57                                                            
CONECT  129   58                                                            
CONECT  130   59                                                            
CONECT  131   60                                                            
CONECT  132   61                                                            
CONECT  133   62                                                            
CONECT  134   62                                                            
CONECT  135   62                                                            
CONECT  136   63                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  276    0
END
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3D PDB for NP0007105 (Archazolid D)

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SMILES for NP0007105 (Archazolid D)
[H]OC([H])([H])/C1=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])\C([H])=C(C([H])([H])[H])/C([H])([H])\C([H])=C(/C(=O)O[C@]([H])(C2=C([H])SC(=N2)[C@@]([H])(OC(=O)N([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])\C([H])=C(\[H])/C(=C\1/[H])/C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0007105 (Archazolid D)
InChI=1S/C48H72N2O13S/c1-26(2)19-38(62-48(58)49-10)45-50-35(25-64-45)44-30(6)14-12-13-29(5)43(59-11)33(9)36(53)18-16-27(3)20-34(23-51)22-32(8)37(21-28(4)15-17-31(7)46(57)63-44)60-47-42(56)41(55)40(54)39(24-52)61-47/h12-14,16-18,20-22,25-26,30,32-33,36-44,47,51-56H,15,19,23-24H2,1-11H3,(H,49,58)/b14-12-,18-16-,27-20-,28-21-,29-13-,31-17-,34-22+/t30-,32-,33-,36+,37+,38-,39+,40+,41-,42+,43+,44-,47+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
N-Methyl[(1S)-1-{4-[(2S,3S,4Z,6Z,8S,9S,10R,11Z,13Z,15E,17S,18S,19Z,22Z)-10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy]carboximidateGenerator
Chemical FormulaC48H72N2O13S
Average Mass917.1700 Da
Monoisotopic Mass916.47551 Da
IUPAC Name(1S)-1-{4-[(2S,3S,4Z,6Z,8S,9S,10R,11Z,13Z,15E,17S,18S,19Z,22Z)-10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutyl N-methylcarbamate
Traditional Name(1S)-1-{4-[(2S,3S,4Z,6Z,8S,9S,10R,11Z,13Z,15E,17S,18S,19Z,22Z)-10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutyl N-methylcarbamate
CAS Registry NumberNot Available
SMILES
CNC(=O)O[C@@H](CC(C)C)C1=NC(=CS1)[C@H]1OC(=O)\C(C)=C/C\C(C)=C/[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)\C=C(\CO)/C=C(/C)\C=C/[C@@H](O)[C@H](C)[C@H](OC)\C(C)=C/C=C\[C@@H]1C
InChI Identifier
InChI=1S/C48H72N2O13S/c1-26(2)19-38(62-48(58)49-10)45-50-35(25-64-45)44-30(6)14-12-13-29(5)43(59-11)33(9)36(53)18-16-27(3)20-34(23-51)22-32(8)37(21-28(4)15-17-31(7)46(57)63-44)60-47-42(56)41(55)40(54)39(24-52)61-47/h12-14,16-18,20-22,25-26,30,32-33,36-44,47,51-56H,15,19,23-24H2,1-11H3,(H,49,58)/b14-12-,18-16-,27-20-,28-21-,29-13-,31-17-,34-22+/t30-,32-,33-,36+,37+,38-,39+,40+,41-,42+,43+,44-,47+/m0/s1
InChI KeyPRYQWZDWIKKKKA-GAWLOLQLSA-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
CystobacterNPAtlas
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
logP4.13ALOGPS
logP5.2ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)0.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area226.59 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity249.89 m³·mol⁻¹ChemAxon
Polarizability99.2 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA006449  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139584920  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Menche D, Hassfeld J, Steinmetz H, Huss M, Wieczorek H, Sasse F: The first hydroxylated archazolid from the myxobacterium Cystobacter violaceus: isolation, structural elucidation and V-ATPase inhibition. J Antibiot (Tokyo). 2007 May;60(5):328-31. doi: 10.1038/ja.2007.43. [PubMed:17551213  ]