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Showing NP-Card for SCH 42282 (NP0023778)

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Record Information
Version2.0
Created at2021-01-06 08:49:14 UTC
Updated at2021-07-15 17:42:40 UTC
NP-MRD IDNP0023778
Secondary Accession NumbersNone
Natural Product Identification
Common NameSCH 42282
Provided ByNPAtlasNPAtlas Logo
Description SCH 42282 is found in Microtetraspora sp. SCC 1829 and Microtetraspora sp.. SCH 42282 was first documented in 1998 (PMID: 9666174). Based on a literature review very few articles have been published on (2R,3S,4R,5R,6S)-2-{[(2S,3R,4S,5S,6S)-6-{[(2S,3S,4S,5S,6R)-4-amino-5-hydroxy-6-methyl-2-{[5,9,13-triethyl-14-hydroxy-1-azacyclotetradec-1(14)-en-6-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0023778 (SCH 42282)


  Mrv1652307042108203D          

122125  0  0  0  0            999 V2000
   -3.0894    2.1983   -2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797    0.9650   -2.2907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1539   -0.3467   -2.1804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0618   -1.4708   -2.4773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9343   -2.1474   -1.5692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5934   -1.5541   -0.4144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0279   -1.2585   -0.3795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7918   -2.1200   -1.3478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6745   -3.5685   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3679    0.1981   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1882    0.4826   -1.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8558    1.2213    0.2951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3360    1.1686    1.6383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8917    1.4648    1.8077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2198    0.3295    2.4951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7591    0.2504    2.4405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1883   -0.8509    3.3046 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0506    0.4387    1.1226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6999    0.7927    1.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670    2.0715    1.1628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2833    2.8965    2.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    4.1765    2.0592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2032    4.9396    1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    4.4758    1.0472 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3882    4.3729    1.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    3.6053   -0.1519 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0155    4.0083   -1.0316 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.8787    2.1642    0.3548 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0106    1.3516   -0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995    0.6549   -0.6513 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0523    0.9415   -1.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    0.6661   -1.3462 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0738    1.9236   -0.9095 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.6890   -2.4391    0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2960   -4.5620    0.0317 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3263   -5.1985   -0.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0023778 (SCH 42282)

     RDKit          3D

122125  0  0  0  0  0  0  0  0999 V2000
   -3.0894    2.1983   -2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797    0.9650   -2.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -0.3467   -2.1804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0618   -1.4708   -2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343   -2.1474   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934   -1.5541   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0279   -1.2585   -0.3795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7918   -2.1200   -1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6745   -3.5685   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3679    0.1981   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1882    0.4826   -1.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8558    1.2213    0.2951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3360    1.1686    1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917    1.4648    1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0023778 (SCH 42282)


  Mrv1652307042108203D          

122125  0  0  0  0            999 V2000
   -3.0894    2.1983   -2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0618   -1.4708   -2.4773 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.5934   -1.5541   -0.4144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0279   -1.2585   -0.3795 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4900   -1.2687   -1.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178   -0.7162    0.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0587   -0.5088   -1.2503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3694    2.6314   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200    1.9953   -2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    2.9987   -2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8706    0.9668   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190    1.0234   -3.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -0.2793   -3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265   -2.2757   -2.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596   -1.1111   -3.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7702   -2.5945   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4379   -3.1254   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3481   -2.2124    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9766   -0.6363   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4268   -1.6359    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6243   -1.8244   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8767   -1.8321   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7835   -3.8920   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6200   -3.9609   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6201   -4.1059   -2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8167    2.1929   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9447    1.8265    2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5703    0.1281    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872    1.8009    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7853    2.3537    2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007    0.4051    3.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874   -0.6361    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244    1.1899    3.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586   -0.7750    3.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -0.6833    4.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559   -2.3288    2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -2.6904    2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954   -2.9033    3.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389    1.3301    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059    2.5304    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    4.7150    3.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571    5.1604    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    5.9533    2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    4.3915    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621    5.5596    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    4.4846    2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707    3.6285   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179    4.9922   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687    3.3746   -1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    2.0326    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    0.9164    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728    0.3557   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190    1.7126   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546    2.6287   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214    2.5693    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237   -0.0517    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -0.5414    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6116   -3.1669    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3356   -4.6191   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554   -5.0506    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0757   -5.4589   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307   -2.5480   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9732   -3.0091   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6593   -1.1696   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022    0.0895   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9512    0.5535    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0205   -0.8913    2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -2.2153   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -2.3178    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317   -1.1044    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -2.0914   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -1.3216    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -1.4126    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -1.4154   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    0.3030   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 54121  1  0  0  0  0
 54122  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023778

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[C@]3([H])[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]3([H])N([H])[H])O[C@@]2([H])C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H68N2O15/c1-5-19-10-8-11-21(7-3)34(48)39-15-9-12-20(6-2)22(14-13-19)50-37-33(25(38)26(42)18(4)49-37)54-36-31(47)29(45)32(24(17-41)52-36)53-35-30(46)28(44)27(43)23(16-40)51-35/h18-33,35-37,40-47H,5-17,38H2,1-4H3,(H,39,48)/t18-,19-,20-,21+,22+,23+,24+,25+,26-,27+,28-,29+,30+,31+,32+,33+,35-,36+,37-/m1/s1

> <INCHI_KEY>
RIPZNAKDQBCTCM-RFPABOQDSA-N

> <FORMULA>
C37H68N2O15

> <MOLECULAR_WEIGHT>
780.95

> <EXACT_MASS>
780.461969498

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
82.59520128901443

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,10S,11R)-10-{[(2S,3S,4S,5S,6R)-4-amino-3-{[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-3,7,11-triethyl-1-azacyclotetradecan-2-one

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.1909955886666666

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.46164868445942

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.92989309797095

> <JCHEM_PKA_STRONGEST_BASIC>
9.002810393985602

> <JCHEM_POLAR_SURFACE_AREA>
272.3399999999999

> <JCHEM_REFRACTIVITY>
190.08780000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,10S,11R)-10-{[(2S,3S,4S,5S,6R)-4-amino-3-{[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-3,7,11-triethyl-1-azacyclotetradecan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0023778 (SCH 42282)

     RDKit          3D

122125  0  0  0  0  0  0  0  0999 V2000
   -3.0894    2.1983   -2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797    0.9650   -2.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -0.3467   -2.1804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0618   -1.4708   -2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343   -2.1474   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934   -1.5541   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0279   -1.2585   -0.3795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7918   -2.1200   -1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6745   -3.5685   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3679    0.1981   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1882    0.4826   -1.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8558    1.2213    0.2951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3360    1.1686    1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917    1.4648    1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198    0.3295    2.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591    0.2504    2.4405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1883   -0.8509    3.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   -2.2283    2.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506    0.4387    1.1226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6999    0.7927    1.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670    2.0715    1.1628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2833    2.8965    2.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    4.1765    2.0592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2032    4.9396    1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    4.4758    1.0472 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3882    4.3729    1.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    3.6053   -0.1519 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0155    4.0083   -1.0316 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    2.1642    0.3548 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0106    1.3516   -0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995    0.6549   -0.6513 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0523    0.9415   -1.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    0.6661   -1.3462 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0738    1.9236   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    2.5171    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068   -0.4607   -0.3951 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7284   -1.1428   -0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5199   -1.1138    0.5725 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0023778 (SCH 42282)

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      -3.089   2.198  -2.059  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.880   0.965  -2.291  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.154  -0.347  -2.180  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.062  -1.471  -2.477  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.934  -2.147  -1.569  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.593  -1.554  -0.414  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.028  -1.258  -0.380  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.792  -2.120  -1.348  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.675  -3.568  -1.070  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.368   0.198  -0.499  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.188   0.483  -1.404  0.00  0.00           O+0
HETATM   12  N   UNK     0      -6.856   1.221   0.295  0.00  0.00           N+0
HETATM   13  C   UNK     0      -6.336   1.169   1.638  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.892   1.465   1.808  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.220   0.330   2.495  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.759   0.250   2.441  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.188  -0.851   3.305  0.00  0.00           C+0
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HETATM   19  C   UNK     0      -2.051   0.439   1.123  0.00  0.00           C+0
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HETATM   21  C   UNK     0      -0.367   2.071   1.163  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.283   2.897   2.298  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.062   4.176   2.059  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.203   4.940   1.670  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.101   4.476   1.047  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.388   4.373   1.632  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.066   3.605  -0.152  0.00  0.00           C+0
HETATM   28  N   UNK     0       0.016   4.008  -1.032  0.00  0.00           N+0
HETATM   29  C   UNK     0       0.879   2.164   0.355  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.011   1.352  -0.723  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.200   0.655  -0.651  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.052   0.942  -1.715  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.346   0.666  -1.346  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.074   1.924  -0.910  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.452   2.517   0.179  0.00  0.00           O+0
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HETATM   37  O   UNK     0       5.728  -1.143  -0.550  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.520  -1.114   0.573  0.00  0.00           C+0
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HETATM   40  C   UNK     0       7.676  -3.101   0.302  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.296  -4.562   0.032  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.326  -5.199  -0.666  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.046  -2.496  -1.023  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.089  -3.282  -1.551  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.585  -1.117  -0.809  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.414  -0.291  -1.909  0.00  0.00           O+0
HETATM   47  C   UNK     0       7.881  -0.532   0.396  0.00  0.00           C+0
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HETATM   70  H   UNK     0      -6.784  -3.892  -0.498  0.00  0.00           H+0
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HETATM   77  H   UNK     0      -4.785   2.354   2.503  0.00  0.00           H+0
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HETATM   81  H   UNK     0      -1.059  -0.775   3.349  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.475  -0.683   4.388  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.656  -2.329   2.612  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.871  -2.690   2.298  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.595  -2.903   3.885  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.439   1.330   0.665  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.206   2.530   0.598  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.408   4.715   3.005  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.257   5.160   0.589  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.234   5.953   2.163  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.111   4.391   1.943  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.062   5.560   0.720  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.320   4.485   2.594  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.071   3.628  -0.627  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.218   4.992  -1.319  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.069   3.375  -1.860  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.778   2.033   1.040  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.766   0.916   0.268  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.873   0.356  -2.299  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.119   1.713  -0.614  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.155   2.629  -1.770  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.021   2.569   0.970  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.524  -0.052   0.637  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.024  -0.541   1.401  0.00  0.00           H+0
HETATM  105  H   UNK     0       8.612  -3.167   0.905  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.336  -4.619  -0.517  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.155  -5.051   1.005  0.00  0.00           H+0
HETATM  108  H   UNK     0       8.076  -5.459  -1.572  0.00  0.00           H+0
HETATM  109  H   UNK     0       7.231  -2.548  -1.773  0.00  0.00           H+0
HETATM  110  H   UNK     0       9.973  -3.009  -1.212  0.00  0.00           H+0
HETATM  111  H   UNK     0       9.659  -1.170  -0.594  0.00  0.00           H+0
HETATM  112  H   UNK     0       7.502   0.090  -1.966  0.00  0.00           H+0
HETATM  113  H   UNK     0       7.951   0.554   0.366  0.00  0.00           H+0
HETATM  114  H   UNK     0       8.021  -0.891   2.321  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.555  -2.215  -1.217  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.409  -2.318   1.086  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.332  -1.104   0.191  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.958  -2.091  -2.168  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.171  -1.322   0.461  0.00  0.00           H+0
HETATM  120  H   UNK     0      -2.890  -1.413   0.559  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.469  -1.415  -1.678  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.306   0.303  -1.431  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3   58   59                                             
CONECT    3    2    4   54   60                                             
CONECT    4    3    5   61   62                                             
CONECT    5    4    6   63   64                                             
CONECT    6    5    7   65   66                                             
CONECT    7    6    8   10   67                                             
CONECT    8    7    9   68   69                                             
CONECT    9    8   70   71   72                                             
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   73                                                  
CONECT   13   12   14   74   75                                             
CONECT   14   13   15   76   77                                             
CONECT   15   14   16   78   79                                             
CONECT   16   15   17   19   80                                             
CONECT   17   16   18   81   82                                             
CONECT   18   17   83   84   85                                             
CONECT   19   16   20   53   86                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   29   87                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25   88                                             
CONECT   24   23   89   90   91                                             
CONECT   25   23   26   27   92                                             
CONECT   26   25   93                                                       
CONECT   27   25   28   29   94                                             
CONECT   28   27   95   96                                                  
CONECT   29   27   30   21   97                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   51   98                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   36   99                                             
CONECT   34   33   35  100  101                                             
CONECT   35   34  102                                                       
CONECT   36   33   37   49  103                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   47  104                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   43  105                                             
CONECT   41   40   42  106  107                                             
CONECT   42   41  108                                                       
CONECT   43   40   44   45  109                                             
CONECT   44   43  110                                                       
CONECT   45   43   46   47  111                                             
CONECT   46   45  112                                                       
CONECT   47   45   48   38  113                                             
CONECT   48   47  114                                                       
CONECT   49   36   50   51  115                                             
CONECT   50   49  116                                                       
CONECT   51   49   52   31  117                                             
CONECT   52   51  118                                                       
CONECT   53   19   54  119  120                                             
CONECT   54   53    3  121  122                                             
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    6                                                            
CONECT   67    7                                                            
CONECT   68    8                                                            
CONECT   69    8                                                            
CONECT   70    9                                                            
CONECT   71    9                                                            
CONECT   72    9                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   14                                                            
CONECT   78   15                                                            
CONECT   79   15                                                            
CONECT   80   16                                                            
CONECT   81   17                                                            
CONECT   82   17                                                            
CONECT   83   18                                                            
CONECT   84   18                                                            
CONECT   85   18                                                            
CONECT   86   19                                                            
CONECT   87   21                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   24                                                            
CONECT   91   24                                                            
CONECT   92   25                                                            
CONECT   93   26                                                            
CONECT   94   27                                                            
CONECT   95   28                                                            
CONECT   96   28                                                            
CONECT   97   29                                                            
CONECT   98   31                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   34                                                            
CONECT  102   35                                                            
CONECT  103   36                                                            
CONECT  104   38                                                            
CONECT  105   40                                                            
CONECT  106   41                                                            
CONECT  107   41                                                            
CONECT  108   42                                                            
CONECT  109   43                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   50                                                            
CONECT  117   51                                                            
CONECT  118   52                                                            
CONECT  119   53                                                            
CONECT  120   53                                                            
CONECT  121   54                                                            
CONECT  122   54                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  250    0
END
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3D PDB for NP0023778 (SCH 42282)

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SMILES for NP0023778 (SCH 42282)
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[C@]3([H])[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]3([H])N([H])[H])O[C@@]2([H])C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
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INCHI for NP0023778 (SCH 42282)
InChI=1S/C37H68N2O15/c1-5-19-10-8-11-21(7-3)34(48)39-15-9-12-20(6-2)22(14-13-19)50-37-33(25(38)26(42)18(4)49-37)54-36-31(47)29(45)32(24(17-41)52-36)53-35-30(46)28(44)27(43)23(16-40)51-35/h18-33,35-37,40-47H,5-17,38H2,1-4H3,(H,39,48)/t18-,19-,20-,21+,22+,23+,24+,25+,26-,27+,28-,29+,30+,31+,32+,33+,35-,36+,37-/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC37H68N2O15
Average Mass780.9500 Da
Monoisotopic Mass780.46197 Da
IUPAC Name(3S,10S,11R)-10-{[(2S,3S,4S,5S,6R)-4-amino-3-{[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-3,7,11-triethyl-1-azacyclotetradecan-2-one
Traditional Name(3S,10S,11R)-10-{[(2S,3S,4S,5S,6R)-4-amino-3-{[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-3,7,11-triethyl-1-azacyclotetradecan-2-one
CAS Registry NumberNot Available
SMILES
CCC1CCCC(CC)C(=O)NCCCC(CC)C(CC1)O[C@H]1O[C@H](C)[C@@H](O)[C@H](N)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C37H68N2O15/c1-5-19-10-8-11-21(7-3)34(48)39-15-9-12-20(6-2)22(14-13-19)50-37-33(25(38)26(42)18(4)49-37)54-36-31(47)29(45)32(24(17-41)52-36)53-35-30(46)28(44)27(43)23(16-40)51-35/h18-33,35-37,40-47H,5-17,38H2,1-4H3,(H,39,48)/t18-,19?,20?,21?,22?,23+,24+,25+,26-,27+,28-,29+,30+,31+,32+,33+,35-,36+,37-/m1/s1
InChI KeyRIPZNAKDQBCTCM-RFPABOQDSA-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
Microtetraspora  sp. SCC 1829-
Microtetraspora sp.NPAtlas
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
logP0.73ALOGPS
logP0.19ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)11.93ChemAxon
pKa (Strongest Basic)9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area272.34 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity190.09 m³·mol⁻¹ChemAxon
Polarizability82.6 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA006612  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78445120  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139584972  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Hegde VR, Patel MG, Horan AC, King AH, Gentile F, Puar MS, Loebenberg D: A novel macrolactam-trisaccharide antifungal antibiotic. Taxonomy, fermentation, isolation, physico-chemical properties, structure elucidation and biological activity. J Antibiot (Tokyo). 1998 May;51(5):464-70. doi: 10.7164/antibiotics.51.464. [PubMed:9666174  ]