Np mrd loader

Showing NP-Card for Moenomycin G (NP0021370)

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Record Information
Version2.0
Created at2021-01-06 06:37:42 UTC
Updated at2021-07-15 17:36:10 UTC
NP-MRD IDNP0021370
Secondary Accession NumbersNone
Natural Product Identification
Common NameMoenomycin G
Provided ByNPAtlasNPAtlas Logo
Description Moenomycin G is found in Streptomyces. Based on a literature review very few articles have been published on Moenomycin G.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0021370 (Moenomycin G)


  Mrv1652307042107593D          

139144  0  0  0  0            999 V2000
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 67131  1  0  0  0  0
 70132  1  1  0  0  0
 71133  1  0  0  0  0
 72134  1  1  0  0  0
 73135  1  0  0  0  0
 74136  1  6  0  0  0
 75137  1  0  0  0  0
 76138  1  1  0  0  0
 77139  1  0  0  0  0
M  END
Download

3D MOL for NP0021370 (Moenomycin G)

     RDKit          3D

139144  0  0  0  0  0  0  0  0999 V2000
   -0.1036   -3.9539    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -2.7175    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -2.6883    0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -1.6045    1.8742 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -0.3878    2.1178 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1026    0.8702    1.6165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3034    0.6640    0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882    0.7248    0.1630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3187   -0.4336   -0.4859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5004   -0.9018    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0061   -2.1192   -0.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701   -2.4700    0.6890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7341   -3.6249    1.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674   -4.6356    0.5756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0782   -5.8710    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -6.9096    0.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0652   -4.8919   -0.6463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2275   -5.2344   -1.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0641   -3.8644   -1.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2806   -4.4489   -1.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3390   -2.7820   -0.0575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8570   -1.6555   -0.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -0.2659   -1.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    0.6403   -2.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1856    0.5948   -3.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027    0.1929   -4.6863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5730   -1.0260   -5.4770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4320   -1.5962   -6.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012   -3.2578   -5.7171 P   0  0  2  0  0  5  0  0  0  0  0  0
   -0.0157   -3.5828   -4.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -3.9993   -6.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -3.8711   -5.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -0.8191   -6.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    0.4392   -6.9139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3002    0.3991   -8.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836    1.5266   -9.0398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836   -0.7312   -8.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    1.2467   -6.9433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5931    0.8404   -8.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267    1.2885   -5.6182 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6646    1.1156   -5.8937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189    2.0882   -5.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    1.8309   -5.9062 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    3.1327   -5.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528    1.9987   -1.9418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5997    3.0965   -2.6214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    4.0716   -3.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    5.1729   -4.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5646    4.0435   -3.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082    2.0566   -0.4659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3315    2.4396    0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579    1.8783    1.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525    1.8333    2.6279 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2921    1.3660    2.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    1.1765    3.8904 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3618    1.1786    4.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814    1.9853    5.9685 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0797    2.9934    5.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491    2.7476    6.8892 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1980    3.6388    6.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722    3.6759    7.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061    4.4577    5.4948 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477    5.3456    5.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403    6.1151    4.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    6.1795    3.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4772    6.9256    3.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    6.1578    4.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953    5.6509    5.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653    5.5403    7.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137    2.9395    8.2749 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2297    2.1759    9.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    2.4790    8.3500 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1722    3.5094    8.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    1.3652    7.2962 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8111    0.3841    7.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796   -0.2453    3.6008 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0710   -1.1427    4.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -3.8518    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   -4.3295    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972   -4.7669    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -1.7012    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -0.4406    1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    1.0987    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    0.8246    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145   -1.2986   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516   -0.1218    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766   -1.1240    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2653   -1.7027    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386   -4.3369    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0132   -6.1140    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984   -5.6119    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775   -7.5035    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6438   -5.8462   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6006   -5.9322   -2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6648   -3.3748   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7633   -3.7372   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0804   -3.1246    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7536   -1.8820   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729    0.3934   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -0.0772   -4.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002   -1.7789   -4.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -4.5847   -7.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438   -3.5556   -6.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5762    1.4790  -10.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3103    0.5803   -7.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4976    2.3510   -6.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190    1.1078   -5.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3754    2.8127   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0869    2.3075   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    2.9278    2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    1.2072    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    0.4779    2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    2.1489    2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130    1.7529    4.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4771    1.7034    6.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3780    4.4207    4.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    6.3140    2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8137    6.9617    2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2464   -1.8356    3.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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  5  6  1  0
  6  7  1  0
  7  8  1  0
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  9 23  1  0
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 24 25  1  0
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 29 28  1  1
 29 30  2  0
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 71133  1  0
 72134  1  1
 73135  1  0
 74136  1  6
 75137  1  0
 76138  1  1
 77139  1  0
M  END
Download

3D SDF for NP0021370 (Moenomycin G)


  Mrv1652307042107593D          

139144  0  0  0  0            999 V2000
   -0.1036   -3.9539    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -2.7175    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -2.6883    0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -1.6045    1.8742 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -0.3878    2.1178 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1026    0.8702    1.6165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3034    0.6640    0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882    0.7248    0.1630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3187   -0.4336   -0.4859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5004   -0.9018    0.3461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0061   -2.1192   -0.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701   -2.4700    0.6890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7341   -3.6249    1.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674   -4.6356    0.5756 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0021370

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(N([H])C(=O)[C@]2([H])O[C@@]([H])(O[C@]3([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])[C@]([H])(O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[P](=O)(O[H])O[H])O[C@]([H])(C(=O)N([H])[H])[C@]([H])(O[H])[C@]5([H])OC(=O)N([H])[H])O[C@]4([H])C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])O[C@]3([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(=O)C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H62N5O31P/c1-8-27(70-38-25(58)22(55)23(56)31(73-38)34(61)45-15-11(49)4-5-12(15)50)19(52)16(43-9(2)47)35(67-8)71-28-14(7-66-37-24(57)21(54)18(51)13(6-46)68-37)69-36(17(20(28)53)44-10(3)48)74-32-29(75-40(42)62)26(59)30(33(41)60)72-39(32)76-77(63,64)65/h8,13-14,16-32,35-39,46,49,51-59H,4-7H2,1-3H3,(H2,41,60)(H2,42,62)(H,43,47)(H,44,48)(H,45,61)(H2,63,64,65)/t8-,13+,14-,16-,17-,18+,19-,20-,21-,22-,23-,24+,25+,26-,27+,28-,29+,30+,31-,32-,35+,36+,37-,38-,39+/m1/s1

> <INCHI_KEY>
LJOHWCHJXFNADE-PNHRIPCMSA-N

> <FORMULA>
C40H62N5O31P

> <MOLECULAR_WEIGHT>
1139.914

> <EXACT_MASS>
1139.316637234

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
105.13751237854606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4S,5R,6S)-6-carbamoyl-4-(carbamoyloxy)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-methyl-5-{[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxyoxan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-10.62637345833333

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.944810561971777

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8823812848811632

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9473494455784186

> <JCHEM_POLAR_SURFACE_AREA>
572.14

> <JCHEM_REFRACTIVITY>
233.70460000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4S,5R,6S)-6-carbamoyl-4-(carbamoyloxy)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-methyl-5-{[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxyoxan-2-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0021370 (Moenomycin G)

     RDKit          3D

139144  0  0  0  0  0  0  0  0999 V2000
   -0.1036   -3.9539    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -2.7175    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -2.6883    0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -1.6045    1.8742 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -0.3878    2.1178 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1026    0.8702    1.6165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3034    0.6640    0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882    0.7248    0.1630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3187   -0.4336   -0.4859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5004   -0.9018    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0061   -2.1192   -0.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701   -2.4700    0.6890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7341   -3.6249    1.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674   -4.6356    0.5756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0782   -5.8710    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -6.9096    0.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0652   -4.8919   -0.6463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2275   -5.2344   -1.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0641   -3.8644   -1.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2806   -4.4489   -1.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3390   -2.7820   -0.0575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8570   -1.6555   -0.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -0.2659   -1.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    0.6403   -2.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1856    0.5948   -3.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027    0.1929   -4.6863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5730   -1.0260   -5.4770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4320   -1.5962   -6.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012   -3.2578   -5.7171 P   0  0  2  0  0  5  0  0  0  0  0  0
   -0.0157   -3.5828   -4.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -3.9993   -6.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -3.8711   -5.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -0.8191   -6.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    0.4392   -6.9139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3002    0.3991   -8.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836    1.5266   -9.0398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836   -0.7312   -8.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    1.2467   -6.9433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5931    0.8404   -8.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267    1.2885   -5.6182 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6646    1.1156   -5.8937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189    2.0882   -5.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    1.8309   -5.9062 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    3.1327   -5.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528    1.9987   -1.9418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5997    3.0965   -2.6214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    4.0716   -3.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    5.1729   -4.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5646    4.0435   -3.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082    2.0566   -0.4659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3315    2.4396    0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579    1.8783    1.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525    1.8333    2.6279 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2921    1.3660    2.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    1.1765    3.8904 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3618    1.1786    4.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814    1.9853    5.9685 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0797    2.9934    5.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491    2.7476    6.8892 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1980    3.6388    6.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722    3.6759    7.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061    4.4577    5.4948 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477    5.3456    5.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403    6.1151    4.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    6.1795    3.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4772    6.9256    3.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    6.1578    4.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953    5.6509    5.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653    5.5403    7.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137    2.9395    8.2749 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2297    2.1759    9.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    2.4790    8.3500 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1722    3.5094    8.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    1.3652    7.2962 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8111    0.3841    7.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796   -0.2453    3.6008 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0710   -1.1427    4.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -3.8518    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   -4.3295    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972   -4.7669    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -1.7012    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -0.4406    1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    1.0987    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    0.8246    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145   -1.2986   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516   -0.1218    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766   -1.1240    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2653   -1.7027    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386   -4.3369    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0132   -6.1140    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984   -5.6119    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775   -7.5035    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6438   -5.8462   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6006   -5.9322   -2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6648   -3.3748   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7633   -3.7372   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0804   -3.1246    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7536   -1.8820   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729    0.3934   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -0.0772   -4.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002   -1.7789   -4.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -4.5847   -7.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438   -3.5556   -6.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228    0.9884   -6.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066    2.4279   -8.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762    1.4790  -10.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158    2.2973   -7.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103    0.5803   -7.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    2.2981   -5.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    2.3510   -6.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190    1.1078   -5.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534    2.1276   -2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    3.1556   -2.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479    5.6878   -3.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238    4.6941   -4.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158    5.9309   -4.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    2.8127   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0869    2.3075   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    2.9278    2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    1.2072    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    0.4779    2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    2.1489    2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130    1.7529    4.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    2.5053    5.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    1.7034    6.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3780    4.4207    4.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    6.3140    2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8137    6.9617    2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578    7.9571    4.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9454    5.3203    4.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2516    6.8033    5.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    3.9872    8.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609    2.2007   10.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    2.0419    9.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259    4.2998    7.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    1.0069    7.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914   -0.4826    7.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -0.4897    4.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464   -1.8356    3.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 29 28  1  1
 29 30  2  0
 29 31  1  0
 29 32  1  0
 27 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 34 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 24 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 45 50  1  0
 50 51  1  0
  6 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
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 68 63  1  0
  1 78  1  0
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  9 85  1  6
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 67130  1  0
 67131  1  0
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 72134  1  1
 73135  1  0
 74136  1  6
 75137  1  0
 76138  1  1
 77139  1  0
M  END
Download

PDB for NP0021370 (Moenomycin G)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.104  -3.954   0.967  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.650  -2.717   1.199  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.853  -2.688   0.756  0.00  0.00           O+0
HETATM    4  N   UNK     0       0.094  -1.605   1.874  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.787  -0.388   2.118  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.103   0.870   1.617  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.303   0.664   0.315  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.688   0.725   0.163  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.319  -0.434  -0.486  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.500  -0.902   0.346  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.006  -2.119  -0.108  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.070  -2.470   0.689  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.734  -3.625   1.387  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.267  -4.636   0.576  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.078  -5.871   1.433  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.602  -6.910   0.634  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.065  -4.892  -0.646  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.228  -5.234  -1.739  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.064  -3.864  -1.039  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.281  -4.449  -1.469  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.339  -2.782  -0.058  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.857  -1.656  -0.703  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.720  -0.266  -1.801  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.904   0.640  -2.491  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.186   0.595  -3.810  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.203   0.193  -4.686  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.573  -1.026  -5.477  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.432  -1.596  -6.041  0.00  0.00           O+0
HETATM   29  P   UNK     0      -0.401  -3.258  -5.717  0.00  0.00           P+0
HETATM   30  O   UNK     0      -0.016  -3.583  -4.304  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.699  -3.999  -6.747  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.977  -3.871  -5.988  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.564  -0.819  -6.427  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.694   0.439  -6.914  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.300   0.399  -8.267  0.00  0.00           C+0
HETATM   36  N   UNK     0      -3.584   1.527  -9.040  0.00  0.00           N+0
HETATM   37  O   UNK     0      -3.584  -0.731  -8.765  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.428   1.247  -6.943  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.593   0.840  -8.001  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.727   1.289  -5.618  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.665   1.116  -5.894  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.619   2.088  -5.600  0.00  0.00           C+0
HETATM   43  N   UNK     0       2.975   1.831  -5.906  0.00  0.00           N+0
HETATM   44  O   UNK     0       1.198   3.133  -5.078  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.253   1.999  -1.942  0.00  0.00           C+0
HETATM   46  N   UNK     0      -1.600   3.096  -2.621  0.00  0.00           N+0
HETATM   47  C   UNK     0      -2.313   4.072  -3.368  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.585   5.173  -4.041  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.565   4.043  -3.489  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.108   2.057  -0.466  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.332   2.440   0.133  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.058   1.878   1.613  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.952   1.833   2.628  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.292   1.366   2.195  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.425   1.177   3.890  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.362   1.179   4.896  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.081   1.985   5.968  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.080   2.993   5.919  0.00  0.00           O+0
HETATM   59  C   UNK     0       4.049   2.748   6.889  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.198   3.639   6.636  0.00  0.00           C+0
HETATM   61  O   UNK     0       6.172   3.676   7.425  0.00  0.00           O+0
HETATM   62  N   UNK     0       5.206   4.458   5.495  0.00  0.00           N+0
HETATM   63  C   UNK     0       6.248   5.346   5.142  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.240   6.115   4.040  0.00  0.00           C+0
HETATM   65  O   UNK     0       5.222   6.180   3.070  0.00  0.00           O+0
HETATM   66  C   UNK     0       7.477   6.926   3.947  0.00  0.00           C+0
HETATM   67  C   UNK     0       8.485   6.158   4.814  0.00  0.00           C+0
HETATM   68  C   UNK     0       7.495   5.651   5.837  0.00  0.00           C+0
HETATM   69  O   UNK     0       7.765   5.540   7.041  0.00  0.00           O+0
HETATM   70  C   UNK     0       3.514   2.939   8.275  0.00  0.00           C+0
HETATM   71  O   UNK     0       4.230   2.176   9.207  0.00  0.00           O+0
HETATM   72  C   UNK     0       2.046   2.479   8.350  0.00  0.00           C+0
HETATM   73  O   UNK     0       1.172   3.509   8.027  0.00  0.00           O+0
HETATM   74  C   UNK     0       1.926   1.365   7.296  0.00  0.00           C+0
HETATM   75  O   UNK     0       2.811   0.384   7.651  0.00  0.00           O+0
HETATM   76  C   UNK     0       1.080  -0.245   3.601  0.00  0.00           C+0
HETATM   77  O   UNK     0       2.071  -1.143   4.009  0.00  0.00           O+0
HETATM   78  H   UNK     0      -0.910  -3.852   0.211  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.520  -4.330   1.933  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.597  -4.767   0.632  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.890  -1.701   2.209  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.771  -0.441   1.624  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.795   1.099   2.235  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.081   0.825   1.221  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.615  -1.299  -0.497  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.252  -0.122   0.447  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.077  -1.124   1.368  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.265  -1.703   1.468  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.239  -4.337   0.250  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.013  -6.114   1.959  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.298  -5.612   2.184  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.978  -7.503   1.107  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.644  -5.846  -0.461  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.601  -5.932  -2.298  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.665  -3.375  -1.976  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.763  -3.737  -1.961  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.080  -3.125   0.706  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.754  -1.882  -1.034  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.873   0.393  -2.184  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.322  -0.077  -4.066  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.000  -1.779  -4.776  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.200  -4.585  -7.400  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.244  -3.556  -6.900  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.423   0.988  -6.259  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.807   2.428  -8.582  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.576   1.479 -10.072  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.716   2.297  -7.204  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.310   0.580  -7.703  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.803   2.298  -5.162  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.498   2.351  -6.656  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.519   1.108  -5.390  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.353   2.128  -2.185  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.571   3.156  -2.551  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.848   5.688  -3.408  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.024   4.694  -4.881  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.316   5.931  -4.445  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.375   2.813  -0.114  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.087   2.308  -0.481  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.101   2.928   2.943  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.372   1.207   1.086  0.00  0.00           H+0
HETATM  121  H   UNK     0       3.674   0.478   2.768  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.088   2.149   2.395  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.513   1.753   4.128  0.00  0.00           H+0
HETATM  124  H   UNK     0       1.129   2.505   5.739  0.00  0.00           H+0
HETATM  125  H   UNK     0       4.477   1.703   6.751  0.00  0.00           H+0
HETATM  126  H   UNK     0       4.378   4.421   4.839  0.00  0.00           H+0
HETATM  127  H   UNK     0       5.458   6.314   2.091  0.00  0.00           H+0
HETATM  128  H   UNK     0       7.814   6.962   2.879  0.00  0.00           H+0
HETATM  129  H   UNK     0       7.358   7.957   4.323  0.00  0.00           H+0
HETATM  130  H   UNK     0       8.945   5.320   4.275  0.00  0.00           H+0
HETATM  131  H   UNK     0       9.252   6.803   5.248  0.00  0.00           H+0
HETATM  132  H   UNK     0       3.542   3.987   8.616  0.00  0.00           H+0
HETATM  133  H   UNK     0       3.761   2.201  10.095  0.00  0.00           H+0
HETATM  134  H   UNK     0       1.854   2.042   9.347  0.00  0.00           H+0
HETATM  135  H   UNK     0       1.726   4.300   7.776  0.00  0.00           H+0
HETATM  136  H   UNK     0       0.875   1.007   7.398  0.00  0.00           H+0
HETATM  137  H   UNK     0       2.491  -0.483   7.313  0.00  0.00           H+0
HETATM  138  H   UNK     0       0.186  -0.490   4.216  0.00  0.00           H+0
HETATM  139  H   UNK     0       2.246  -1.836   3.335  0.00  0.00           H+0
CONECT    1    2   78   79   80                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   81                                                  
CONECT    5    4    6   76   82                                             
CONECT    6    5    7   52   83                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   50   84                                             
CONECT    9    8   10   23   85                                             
CONECT   10    9   11   86   87                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   21   88                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   17   89                                             
CONECT   15   14   16   90   91                                             
CONECT   16   15   92                                                       
CONECT   17   14   18   19   93                                             
CONECT   18   17   94                                                       
CONECT   19   17   20   21   95                                             
CONECT   20   19   96                                                       
CONECT   21   19   22   12   97                                             
CONECT   22   21   98                                                       
CONECT   23    9   24                                                       
CONECT   24   23   25   45   99                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   40  100                                             
CONECT   27   26   28   33  101                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29  102                                                       
CONECT   32   29  103                                                       
CONECT   33   27   34                                                       
CONECT   34   33   35   38  104                                             
CONECT   35   34   36   37                                                  
CONECT   36   35  105  106                                                  
CONECT   37   35                                                            
CONECT   38   34   39   40  107                                             
CONECT   39   38  108                                                       
CONECT   40   38   41   26  109                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42  110  111                                                  
CONECT   44   42                                                            
CONECT   45   24   46   50  112                                             
CONECT   46   45   47  113                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47  114  115  116                                             
CONECT   49   47                                                            
CONECT   50   45   51    8  117                                             
CONECT   51   50  118                                                       
CONECT   52    6   53                                                       
CONECT   53   52   54   55  119                                             
CONECT   54   53  120  121  122                                             
CONECT   55   53   56   76  123                                             
CONECT   56   55   57                                                       
CONECT   57   56   58   74  124                                             
CONECT   58   57   59                                                       
CONECT   59   58   60   70  125                                             
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63  126                                                  
CONECT   63   62   64   68                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64  127                                                       
CONECT   66   64   67  128  129                                             
CONECT   67   66   68  130  131                                             
CONECT   68   67   69   63                                                  
CONECT   69   68                                                            
CONECT   70   59   71   72  132                                             
CONECT   71   70  133                                                       
CONECT   72   70   73   74  134                                             
CONECT   73   72  135                                                       
CONECT   74   72   75   57  136                                             
CONECT   75   74  137                                                       
CONECT   76   55   77    5  138                                             
CONECT   77   76  139                                                       
CONECT   78    1                                                            
CONECT   79    1                                                            
CONECT   80    1                                                            
CONECT   81    4                                                            
CONECT   82    5                                                            
CONECT   83    6                                                            
CONECT   84    8                                                            
CONECT   85    9                                                            
CONECT   86   10                                                            
CONECT   87   10                                                            
CONECT   88   12                                                            
CONECT   89   14                                                            
CONECT   90   15                                                            
CONECT   91   15                                                            
CONECT   92   16                                                            
CONECT   93   17                                                            
CONECT   94   18                                                            
CONECT   95   19                                                            
CONECT   96   20                                                            
CONECT   97   21                                                            
CONECT   98   22                                                            
CONECT   99   24                                                            
CONECT  100   26                                                            
CONECT  101   27                                                            
CONECT  102   31                                                            
CONECT  103   32                                                            
CONECT  104   34                                                            
CONECT  105   36                                                            
CONECT  106   36                                                            
CONECT  107   38                                                            
CONECT  108   39                                                            
CONECT  109   40                                                            
CONECT  110   43                                                            
CONECT  111   43                                                            
CONECT  112   45                                                            
CONECT  113   46                                                            
CONECT  114   48                                                            
CONECT  115   48                                                            
CONECT  116   48                                                            
CONECT  117   50                                                            
CONECT  118   51                                                            
CONECT  119   53                                                            
CONECT  120   54                                                            
CONECT  121   54                                                            
CONECT  122   54                                                            
CONECT  123   55                                                            
CONECT  124   57                                                            
CONECT  125   59                                                            
CONECT  126   62                                                            
CONECT  127   65                                                            
CONECT  128   66                                                            
CONECT  129   66                                                            
CONECT  130   67                                                            
CONECT  131   67                                                            
CONECT  132   70                                                            
CONECT  133   71                                                            
CONECT  134   72                                                            
CONECT  135   73                                                            
CONECT  136   74                                                            
CONECT  137   75                                                            
CONECT  138   76                                                            
CONECT  139   77                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  288    0
END
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3D PDB for NP0021370 (Moenomycin G)

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SMILES for NP0021370 (Moenomycin G)
[H]OC1=C(N([H])C(=O)[C@]2([H])O[C@@]([H])(O[C@]3([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])[C@]([H])(O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[P](=O)(O[H])O[H])O[C@]([H])(C(=O)N([H])[H])[C@]([H])(O[H])[C@]5([H])OC(=O)N([H])[H])O[C@]4([H])C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])O[C@]3([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(=O)C([H])([H])C1([H])[H]
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INCHI for NP0021370 (Moenomycin G)
InChI=1S/C40H62N5O31P/c1-8-27(70-38-25(58)22(55)23(56)31(73-38)34(61)45-15-11(49)4-5-12(15)50)19(52)16(43-9(2)47)35(67-8)71-28-14(7-66-37-24(57)21(54)18(51)13(6-46)68-37)69-36(17(20(28)53)44-10(3)48)74-32-29(75-40(42)62)26(59)30(33(41)60)72-39(32)76-77(63,64)65/h8,13-14,16-32,35-39,46,49,51-59H,4-7H2,1-3H3,(H2,41,60)(H2,42,62)(H,43,47)(H,44,48)(H,45,61)(H2,63,64,65)/t8-,13+,14-,16-,17-,18+,19-,20-,21-,22-,23-,24+,25+,26-,27+,28-,29+,30+,31-,32-,35+,36+,37-,38-,39+/m1/s1
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Synonyms
ValueSource
(3R,6R)-3,4,5-Trihydroxy-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)-6-{[(4R)-4-hydroxy-6-{[(4R)-4-hydroxy-6-{[(4S)-5-hydroxy-6-(C-hydroxycarbonimidoyl)-4-(C-hydroxycarbonimidoyloxy)-2-(phosphonooxy)oxan-3-yl]oxy}-5-[(1-hydroxyethylidene)amino]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-5-[(1-hydroxyethylidene)amino]-2-methyloxan-3-yl]oxy}oxane-2-carboximidateGenerator
Chemical FormulaC40H62N5O31P
Average Mass1139.9140 Da
Monoisotopic Mass1139.31664 Da
IUPAC Name{[(2S,3R,4S,5R,6S)-6-carbamoyl-4-(carbamoyloxy)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-methyl-5-{[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxyoxan-2-yl]oxy}phosphonic acid
Traditional Name[(2S,3R,4S,5R,6S)-6-carbamoyl-4-(carbamoyloxy)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-methyl-5-{[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxyoxan-2-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CC1OC(OC2[C@H](O)C(NC(C)=O)C(OC3C(OP(O)(O)=O)OC(C(O)[C@@H]3OC(N)=O)C(N)=O)OC2COC2OC(CO)C(O)C(O)C2O)C(NC(C)=O)[C@@H](O)C1O[C@@H]1OC([C@H](O)C(O)C1O)C(=O)NC1=C(O)CCC1=O
InChI Identifier
InChI=1S/C40H62N5O31P/c1-8-27(70-38-25(58)22(55)23(56)31(73-38)34(61)45-15-11(49)4-5-12(15)50)19(52)16(43-9(2)47)35(67-8)71-28-14(7-66-37-24(57)21(54)18(51)13(6-46)68-37)69-36(17(20(28)53)44-10(3)48)74-32-29(75-40(42)62)26(59)30(33(41)60)72-39(32)76-77(63,64)65/h8,13-14,16-32,35-39,46,49,51-59H,4-7H2,1-3H3,(H2,41,60)(H2,42,62)(H,43,47)(H,44,48)(H,45,61)(H2,63,64,65)/t8?,13?,14?,16?,17?,18?,19-,20-,21?,22?,23-,24?,25?,26?,27?,28?,29+,30?,31?,32?,35?,36?,37?,38-,39?/m1/s1
InChI KeyLJOHWCHJXFNADE-PNHRIPCMSA-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
logP-1.1ALOGPS
logP-11ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)0.88ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count29ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area572.14 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity233.7 m³·mol⁻¹ChemAxon
Polarizability105.14 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA000937  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78445767  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139583353  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References