Np mrd loader

Showing NP-Card for Bafilomycin F (NP0008929)

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Record Information
Version2.0
Created at2020-12-09 06:25:06 UTC
Updated at2021-07-15 17:01:49 UTC
NP-MRD IDNP0008929
Secondary Accession NumbersNone
Natural Product Identification
Common NameBafilomycin F
Provided ByNPAtlasNPAtlas Logo
Description Bafilomycin F is found in Streptomyces. Bafilomycin F was first documented in 2010 (PMID: 20028134).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008929 (Bafilomycin F)


  Mrv1652307012120303D          

122124  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0008929 (Bafilomycin F)

     RDKit          3D

122124  0  0  0  0  0  0  0  0999 V2000
   -2.7158    3.3607    4.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    2.8209    3.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057    2.2458    2.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    2.9958    1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4654    2.6580    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243    2.7456   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4844    2.2984   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8584    2.1997   -0.1151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3046    3.5126    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0008929 (Bafilomycin F)


  Mrv1652307012120303D          

122124  0  0  0  0            999 V2000
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   -5.3165    0.5872    3.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    2.6183    4.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    3.7852    5.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302    4.1429    3.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816    4.0455    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243    3.6426   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.8824   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    1.8567   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522    2.0610   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1324    1.3978    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4636    3.3753    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5707    4.3027    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2743    3.8457    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7084    2.5469   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2256    3.6548   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0768    0.3516   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393    0.1643   -3.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4899   -0.4003   -3.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0662    1.3386   -3.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7605   -0.7226    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2194   -0.0427   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9249   -2.2199   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7555   -3.6350   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0750   -2.7045   -3.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5909   -2.9274   -2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -0.6330   -2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -0.5315   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -2.8935    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807   -4.0136    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650   -4.1513   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6037   -3.9014    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960   -1.7981    2.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    0.0185    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448   -0.2445    3.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757    0.0815    3.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.2136    2.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249   -1.3239    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -3.5752    2.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259   -2.7229   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -4.5211    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -3.6470    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -3.4862    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581    0.1239   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195   -0.1887    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -1.9293    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354    0.1539   -0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868    0.8217    2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2876    2.5113    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8992    0.3581    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5719    3.8895    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8815    4.4415    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5212    4.9325   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5474    2.7459   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5012    4.1313   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755   -2.7052   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515   -0.8835   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9003   -2.4443   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422   -0.8955   -2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979   -0.9146   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802   -3.0062   -3.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176   -4.7152   -1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791   -4.3134   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728   -5.0139   -3.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727   -1.5042   -4.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -3.1289   -4.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907   -2.8493   -3.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
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 24 89  1  6  0  0  0
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 53121  1  0  0  0  0
 53122  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008929

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]([H])(SC1([H])[H])C([H])([H])C(=O)O[C@]1([H])C([H])([H])[C@@](O[H])(O[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C(OC([H])([H])[H])=C(\[H])/C(=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@]1([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H65NO13S/c1-21(2)37-26(7)32(54-34(44)18-33-39(47)43-29(20-57-33)40(48)49)19-42(51,56-37)28(9)36(46)27(8)38-30(52-10)14-12-13-22(3)15-24(5)35(45)25(6)16-23(4)17-31(53-11)41(50)55-38/h12-14,16-17,21,24-30,32-33,35-38,45-46,51H,15,18-20H2,1-11H3,(H,43,47)(H,48,49)/b14-12-,22-13-,23-16-,31-17+/t24-,25+,26-,27-,28-,29-,30-,32+,33-,35-,36+,37+,38+,42+/m0/s1

> <INCHI_KEY>
QUPRHGPFIADXHP-LNFOUSPRSA-N

> <FORMULA>
C42H65NO13S

> <MOLECULAR_WEIGHT>
824.04

> <EXACT_MASS>
823.417662331

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
88.23866813016282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6S)-6-(2-{[(2R,4R,5S,6R)-2-hydroxy-2-[(2S,4S)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-(propan-2-yl)oxan-4-yl]oxy}-2-oxoethyl)-5-oxothiomorpholine-3-carboxylic acid

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.738637977333333

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.337766257188775

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2502968551133686

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7344778963943409

> <JCHEM_POLAR_SURFACE_AREA>
207.37999999999997

> <JCHEM_REFRACTIVITY>
217.47220000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S)-6-(2-{[(2R,4R,5S,6R)-2-hydroxy-2-[(2S,4S)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl]oxy}-2-oxoethyl)-5-oxothiomorpholine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008929 (Bafilomycin F)

     RDKit          3D

122124  0  0  0  0  0  0  0  0999 V2000
   -2.7158    3.3607    4.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    2.8209    3.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057    2.2458    2.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    2.9958    1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4654    2.6580    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243    2.7456   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4844    2.2984   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8584    2.1997   -0.1151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3046    3.5126    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7575    2.0079   -1.3402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1310    2.6714   -2.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9836    0.5603   -1.6570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7784    0.3713   -3.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2059   -0.3987   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8815   -1.6730   -1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0087   -2.6238   -1.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565   -1.9901   -1.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -1.2364   -1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441   -1.1946   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184   -1.9176    0.6158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3516   -2.3054    0.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5317   -3.6597    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874   -1.0551    1.8027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2318   -0.6775    1.8957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9900    0.1870    3.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -1.8168    1.9378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5461   -2.6972    2.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -2.3652    0.7246 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2058   -3.6047    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -1.4335    0.0265 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7632   -0.2505   -0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -1.1148    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052   -0.6673    0.1284 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7982   -0.2758    0.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    1.0152    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7845    1.8378   -0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    1.4768    1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7236    1.4402    0.6970 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1383    1.9929    1.6664 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5069    3.6970    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3986    3.8704   -0.2891 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4982    3.1280   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083    2.2750   -1.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008929 (Bafilomycin F)

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      -2.716   3.361   4.360  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.934   2.821   3.896  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.906   2.246   2.598  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.565   2.996   1.583  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.465   2.658   0.182  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.124   2.746  -0.505  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.484   2.298  -0.588  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.858   2.200  -0.115  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.305   3.513   0.550  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.758   2.008  -1.340  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.131   2.671  -2.394  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.984   0.560  -1.657  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.778   0.371  -3.147  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.206  -0.399  -0.836  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.882  -1.673  -1.581  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.009  -2.624  -1.901  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.657  -1.990  -1.957  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.462  -1.236  -1.744  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.744  -1.195  -0.631  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.018  -1.918   0.616  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.352  -2.305   0.780  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.532  -3.660   0.920  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.687  -1.055   1.803  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.232  -0.678   1.896  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.990   0.187   3.143  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.271  -1.817   1.938  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.546  -2.697   2.981  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.329  -2.365   0.725  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.206  -3.605   1.117  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.360  -1.434   0.027  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.763  -0.251  -0.339  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.503  -1.115   0.934  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.705  -0.667   0.128  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.798  -0.276   0.891  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.299   1.015   0.751  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.785   1.838  -0.050  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.467   1.477   1.545  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.724   1.440   0.697  0.00  0.00           C+0
HETATM   39  S   UNK     0       9.138   1.993   1.666  0.00  0.00           S+0
HETATM   40  C   UNK     0       9.507   3.697   1.219  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.399   3.870  -0.289  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.498   3.128  -0.958  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.208   2.275  -1.821  0.00  0.00           O+0
HETATM   44  O   UNK     0      11.810   3.369  -0.638  0.00  0.00           O+0
HETATM   45  N   UNK     0       8.105   3.456  -0.778  0.00  0.00           N+0
HETATM   46  C   UNK     0       7.585   2.157  -0.566  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.959   1.560  -1.510  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.029  -1.819  -0.813  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.310  -1.498  -1.504  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.861  -1.907  -1.718  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.002  -2.934  -2.819  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.211  -4.329  -2.257  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.947  -2.568  -3.908  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.660  -2.105  -1.127  0.00  0.00           O+0
HETATM   55  O   UNK     0      -3.580  -0.039   1.813  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.277   0.810   2.545  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.316   0.587   3.283  0.00  0.00           O+0
HETATM   58  H   UNK     0      -1.897   2.618   4.426  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.811   3.785   5.382  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.330   4.143   3.642  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.282   4.045   1.848  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.624   3.643  -0.125  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.254   2.882  -1.598  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.510   1.857  -0.359  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.252   2.061  -1.644  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.132   1.398   0.550  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.464   3.375   1.630  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.571   4.303   0.306  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.274   3.846   0.128  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.708   2.547  -1.152  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.226   3.655  -2.183  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.077   0.352  -1.482  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.739   0.164  -3.411  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.490  -0.400  -3.542  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.066   1.339  -3.642  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.761  -0.723   0.066  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.219  -0.043  -0.493  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.925  -2.220  -1.476  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.755  -3.635  -1.513  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.075  -2.704  -3.004  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.591  -2.927  -2.539  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.011  -0.633  -2.580  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.850  -0.532  -0.648  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.466  -2.894   0.651  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.981  -4.014   1.806  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.165  -4.151  -0.027  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.604  -3.901   1.022  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.796  -1.798   2.670  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.964   0.019   1.047  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.145  -0.245   3.715  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.876   0.082   3.798  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.713   1.214   2.908  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.725  -1.324   2.463  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.868  -3.575   2.673  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.326  -2.723  -0.062  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.597  -4.521   0.989  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.009  -3.647   0.370  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.636  -3.486   2.106  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.158   0.124  -1.151  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.220  -0.189   1.522  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.813  -1.929   1.609  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.335   0.154  -0.543  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.587   0.822   2.411  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.288   2.511   1.895  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.899   0.358   0.451  0.00  0.00           H+0
HETATM  106  H   UNK     0      10.572   3.890   1.469  0.00  0.00           H+0
HETATM  107  H   UNK     0       8.882   4.441   1.718  0.00  0.00           H+0
HETATM  108  H   UNK     0       9.521   4.933  -0.486  0.00  0.00           H+0
HETATM  109  H   UNK     0      12.547   2.746  -0.949  0.00  0.00           H+0
HETATM  110  H   UNK     0       7.501   4.131  -1.323  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.176  -2.705  -0.165  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.952  -0.884  -0.797  0.00  0.00           H+0
HETATM  113  H   UNK     0       5.900  -2.444  -1.615  0.00  0.00           H+0
HETATM  114  H   UNK     0       5.242  -0.896  -2.408  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.798  -0.915  -2.259  0.00  0.00           H+0
HETATM  116  H   UNK     0       1.980  -3.006  -3.326  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.218  -4.715  -1.880  0.00  0.00           H+0
HETATM  118  H   UNK     0       3.879  -4.313  -1.383  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.573  -5.014  -3.037  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.773  -1.504  -4.180  0.00  0.00           H+0
HETATM  121  H   UNK     0       3.628  -3.129  -4.841  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.991  -2.849  -3.767  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   56                                                  
CONECT    4    3    5   61                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   62   63   64                                             
CONECT    7    5    8   65                                                  
CONECT    8    7    9   10   66                                             
CONECT    9    8   67   68   69                                             
CONECT   10    8   11   12   70                                             
CONECT   11   10   71                                                       
CONECT   12   10   13   14   72                                             
CONECT   13   12   73   74   75                                             
CONECT   14   12   15   76   77                                             
CONECT   15   14   16   17                                                  
CONECT   16   15   78   79   80                                             
CONECT   17   15   18   81                                                  
CONECT   18   17   19   82                                                  
CONECT   19   18   20   83                                                  
CONECT   20   19   21   23   84                                             
CONECT   21   20   22                                                       
CONECT   22   21   85   86   87                                             
CONECT   23   20   24   55   88                                             
CONECT   24   23   25   26   89                                             
CONECT   25   24   90   91   92                                             
CONECT   26   24   27   28   93                                             
CONECT   27   26   94                                                       
CONECT   28   26   29   30   95                                             
CONECT   29   28   96   97   98                                             
CONECT   30   28   31   32   54                                             
CONECT   31   30   99                                                       
CONECT   32   30   33  100  101                                             
CONECT   33   32   34   48  102                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38  103  104                                             
CONECT   38   37   39   46  105                                             
CONECT   39   38   40                                                       
CONECT   40   39   41  106  107                                             
CONECT   41   40   42   45  108                                             
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42  109                                                       
CONECT   45   41   46  110                                                  
CONECT   46   45   47   38                                                  
CONECT   47   46                                                            
CONECT   48   33   49   50  111                                             
CONECT   49   48  112  113  114                                             
CONECT   50   48   51   54  115                                             
CONECT   51   50   52   53  116                                             
CONECT   52   51  117  118  119                                             
CONECT   53   51  120  121  122                                             
CONECT   54   50   30                                                       
CONECT   55   23   56                                                       
CONECT   56   55   57    3                                                  
CONECT   57   56                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    4                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    9                                                            
CONECT   68    9                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   13                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   14                                                            
CONECT   78   16                                                            
CONECT   79   16                                                            
CONECT   80   16                                                            
CONECT   81   17                                                            
CONECT   82   18                                                            
CONECT   83   19                                                            
CONECT   84   20                                                            
CONECT   85   22                                                            
CONECT   86   22                                                            
CONECT   87   22                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   25                                                            
CONECT   91   25                                                            
CONECT   92   25                                                            
CONECT   93   26                                                            
CONECT   94   27                                                            
CONECT   95   28                                                            
CONECT   96   29                                                            
CONECT   97   29                                                            
CONECT   98   29                                                            
CONECT   99   31                                                            
CONECT  100   32                                                            
CONECT  101   32                                                            
CONECT  102   33                                                            
CONECT  103   37                                                            
CONECT  104   37                                                            
CONECT  105   38                                                            
CONECT  106   40                                                            
CONECT  107   40                                                            
CONECT  108   41                                                            
CONECT  109   44                                                            
CONECT  110   45                                                            
CONECT  111   48                                                            
CONECT  112   49                                                            
CONECT  113   49                                                            
CONECT  114   49                                                            
CONECT  115   50                                                            
CONECT  116   51                                                            
CONECT  117   52                                                            
CONECT  118   52                                                            
CONECT  119   52                                                            
CONECT  120   53                                                            
CONECT  121   53                                                            
CONECT  122   53                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  248    0
END
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3D PDB for NP0008929 (Bafilomycin F)

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SMILES for NP0008929 (Bafilomycin F)
[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]([H])(SC1([H])[H])C([H])([H])C(=O)O[C@]1([H])C([H])([H])[C@@](O[H])(O[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C(OC([H])([H])[H])=C(\[H])/C(=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@]1([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H]
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INCHI for NP0008929 (Bafilomycin F)
InChI=1S/C42H65NO13S/c1-21(2)37-26(7)32(54-34(44)18-33-39(47)43-29(20-57-33)40(48)49)19-42(51,56-37)28(9)36(46)27(8)38-30(52-10)14-12-13-22(3)15-24(5)35(45)25(6)16-23(4)17-31(53-11)41(50)55-38/h12-14,16-17,21,24-30,32-33,35-38,45-46,51H,15,18-20H2,1-11H3,(H,43,47)(H,48,49)/b14-12-,22-13-,23-16-,31-17+/t24-,25+,26-,27-,28-,29-,30-,32+,33-,35-,36+,37+,38+,42+/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC42H65NO13S
Average Mass824.0400 Da
Monoisotopic Mass823.41766 Da
IUPAC Name(3R,6S)-6-(2-{[(2R,4R,5S,6R)-2-hydroxy-2-[(2S,4S)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-(propan-2-yl)oxan-4-yl]oxy}-2-oxoethyl)-5-oxothiomorpholine-3-carboxylic acid
Traditional Name(3R,6S)-6-(2-{[(2R,4R,5S,6R)-2-hydroxy-2-[(2S,4S)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl]oxy}-2-oxoethyl)-5-oxothiomorpholine-3-carboxylic acid
CAS Registry NumberNot Available
SMILES
CO[C@H]1\C=C/C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(\C)/C=C(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)C[C@@H]2SC[C@H](NC2=O)C(O)=O)[C@H](C)[C@H](O1)C(C)C
InChI Identifier
InChI=1S/C42H65NO13S/c1-21(2)37-26(7)32(54-34(44)18-33-39(47)43-29(20-57-33)40(48)49)19-42(51,56-37)28(9)36(46)27(8)38-30(52-10)14-12-13-22(3)15-24(5)35(45)25(6)16-23(4)17-31(53-11)41(50)55-38/h12-14,16-17,21,24-30,32-33,35-38,45-46,51H,15,18-20H2,1-11H3,(H,43,47)(H,48,49)/b14-12-,22-13-,23-16-,31-17+/t24-,25+,26-,27-,28-,29-,30-,32+,33-,35-,36+,37+,38+,42+/m0/s1
InChI KeyQUPRHGPFIADXHP-LNFOUSPRSA-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
StreptomycesNPAtlas
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
logP3.7ALOGPS
logP4.74ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.25ChemAxon
pKa (Strongest Basic)-0.73ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area207.38 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity217.47 m³·mol⁻¹ChemAxon
Polarizability88.24 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Carr G, Williams DE, Diaz-Marrero AR, Patrick BO, Bottriell H, Balgi AD, Donohue E, Roberge M, Andersen RJ: Bafilomycins produced in culture by Streptomyces spp. isolated from marine habitats are potent inhibitors of autophagy. J Nat Prod. 2010 Mar 26;73(3):422-7. doi: 10.1021/np900632r. [PubMed:20028134  ]