Np mrd loader

Showing NP-Card for LL-BMgamma2 (NP0021938)

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Record Information
Version2.0
Created at2021-01-06 07:10:54 UTC
Updated at2021-07-15 17:37:42 UTC
NP-MRD IDNP0021938
Secondary Accession NumbersNone
Natural Product Identification
Common NameLL-BMgamma2
Provided ByNPAtlasNPAtlas Logo
Description LL-BMgamma2 is found in Nocardia sp. Based on a literature review very few articles have been published on (2E)-3-(4-{[(2R,3R,4R,5S,6R)-5-{N-[(2S,3R,4R,5R)-5-{[(3aS,6S,7R,7aR)-2-hydroxy-7-[(C-hydroxycarbonimidoyl)amino]-3aH,4H,6H,7H,7aH-pyrano[4,3-d][1,3]oxazol-6-yl]oxy}-4-hydroxy-3-[(C-hydroxycarbonimidoyl)amino]oxan-2-yl]-(C-hydroxycarbonimidoyl)amino}-3-carbamimidamido-4-hydroxy-6-methyloxan-2-yl]oxy}phenyl)-N-{3-[(4-aminobutyl)amino]propyl}prop-2-enimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0021938 (LL-BMgamma2)


  Mrv1652307042108023D          

122126  0  0  0  0            999 V2000
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   -0.1650    1.4497   -0.0640 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8251    1.3450    0.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909    0.1265    0.9101 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2681   -0.1225   -0.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -0.2330   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5211   -0.0978    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9059   -0.2301    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -0.5000   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7754   -0.4796   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1968   -0.6114   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9776   -0.4358    0.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7022   -0.9235   -1.5446 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1200   -1.0497   -1.7712 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6622   -2.1635   -0.9005 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1313   -2.2644   -1.1451 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.8067    1.1064    1.0436 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9289    2.1254    0.8527 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0021938 (LL-BMgamma2)

     RDKit          3D

122126  0  0  0  0  0  0  0  0999 V2000
   -0.7773    2.8331    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650    1.4497   -0.0640 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8251    1.3450    0.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909    0.1265    0.9101 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2681   -0.1225   -0.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -0.2330   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5211   -0.0978    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9059   -0.2301    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -0.5000   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8587   -0.6307   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7754   -0.4796   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1968   -0.6114   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9776   -0.4358    0.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0021938 (LL-BMgamma2)


  Mrv1652307042108023D          

122126  0  0  0  0            999 V2000
   -0.7773    2.8331    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8251    1.3450    0.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909    0.1265    0.9101 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6236   -0.2330   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5211   -0.0978    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9059   -0.2301    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7754   -0.4796   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1200   -1.0497   -1.7712 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -11.9775    1.5640    0.5330 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7987    1.8243    1.6962 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9121    3.1247    2.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7117    3.4038    3.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2893    4.0967    1.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9795   -0.8293    0.8488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3047   -1.1117    2.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9452   -0.7110   -0.2517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5838   -0.4041   -1.4900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4601   -1.1793   -2.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1193   -0.8280   -3.8795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7490   -2.2135   -2.6686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    3.5434    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598    3.1211   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    2.9043    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    1.4018   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    0.1740    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270    0.1157    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317   -0.1071    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124   -0.8702   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4506   -0.2387    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0872   -1.0789   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6558   -0.1072   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628   -1.4200   -2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3646   -2.1230    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1468   -3.1224   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4525   -3.2272   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2354   -2.4873   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8951   -0.4281   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1974   -0.1267    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7273   -1.7840    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5160   -0.9133    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9226   -0.1039    2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2237    1.0224    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1111    1.4764    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5870    1.7614    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5009    2.2770    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3693    4.0322    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7495    3.7510   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514   -0.8514   -2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -0.6233   -2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8729   -2.5054    2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8251   -5.4361    1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -0.8570   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8189    0.4468    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0021938

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]3([H])OC(=O)N([H])[C@]3([H])[C@@]2([H])N([H])C(=O)N([H])[H])C([H])([H])O[C@]([H])(N([H])C(=O)N([H])[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(N=C(N([H])[H])N([H])[H])[C@@]([H])(OC3=C([H])C([H])=C(\C([H])=C(/[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])=C3[H])O[C@]2([H])C([H])([H])[H])[C@]1([H])N([H])C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H59N13O13/c1-17-23(29(53)27(45-33(39)40)32(60-17)61-19-8-5-18(6-9-19)7-10-22(51)44-14-4-13-43-12-3-2-11-38)48-36(56)50-30-26(47-35(42)55)28(52)21(16-58-30)62-31-25(46-34(41)54)24-20(15-59-31)63-37(57)49-24/h5-10,17,20-21,23-32,43,52-53H,2-4,11-16,38H2,1H3,(H,44,51)(H,49,57)(H4,39,40,45)(H3,41,46,54)(H3,42,47,55)(H2,48,50,56)/b10-7+/t17-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30+,31+,32-/m1/s1

> <INCHI_KEY>
JFKMOESWBQOEER-DXFZHRLCSA-N

> <FORMULA>
C37H59N13O13

> <MOLECULAR_WEIGHT>
893.957

> <EXACT_MASS>
893.435529012

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
93.13256317995696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(4-{[(2R,3R,4S,5S,6R)-5-({[(2S,3R,4R,5R)-5-{[(3aS,6S,7R,7aR)-7-(carbamoylamino)-2-oxo-hexahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy}-3-(carbamoylamino)-4-hydroxyoxan-2-yl]carbamoyl}amino)-3-[(diaminomethylidene)amino]-4-hydroxy-6-methyloxan-2-yl]oxy}phenyl)-N-{3-[(4-aminobutyl)amino]propyl}prop-2-enamide

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-5.134160057470367

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.404185311798727

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.866948359188607

> <JCHEM_PKA_STRONGEST_BASIC>
10.960727576740204

> <JCHEM_POLAR_SURFACE_AREA>
407.85999999999984

> <JCHEM_REFRACTIVITY>
216.334

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-{[(2R,3R,4S,5S,6R)-5-({[(2S,3R,4R,5R)-5-{[(3aS,6S,7R,7aR)-7-(carbamoylamino)-2-oxo-hexahydropyrano[4,3-d][1,3]oxazol-6-yl]oxy}-3-(carbamoylamino)-4-hydroxyoxan-2-yl]carbamoyl}amino)-3-[(diaminomethylidene)amino]-4-hydroxy-6-methyloxan-2-yl]oxy}phenyl)-N-{3-[(4-aminobutyl)amino]propyl}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0021938 (LL-BMgamma2)

     RDKit          3D

122126  0  0  0  0  0  0  0  0999 V2000
   -0.7773    2.8331    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650    1.4497   -0.0640 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8251    1.3450    0.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909    0.1265    0.9101 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2681   -0.1225   -0.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -0.2330   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5211   -0.0978    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9059   -0.2301    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -0.5000   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8587   -0.6307   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7754   -0.4796   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1968   -0.6114   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9776   -0.4358    0.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7022   -0.9235   -1.5446 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1200   -1.0497   -1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6622   -2.1635   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1313   -2.2644   -1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9531   -1.1876   -0.8163 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2947   -0.8395    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3568   -0.2405    1.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8067    1.1064    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9289    2.1254    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2743    3.3708    0.4730 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143   -0.6389   -1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -0.5064   -1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367   -1.0435    1.1097 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2374   -2.2808    1.1010 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -3.3382    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -3.2313    2.1519 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347   -4.5829    1.6149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -0.9500   -0.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2973   -2.0200   -0.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816    0.3789    0.1889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3759    0.4647   -0.5765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422    0.4539    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0021938 (LL-BMgamma2)

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      -0.777   2.833   0.075  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.165   1.450  -0.064  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.825   1.345   0.877  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.491   0.127   0.910  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.268  -0.123  -0.215  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.624  -0.233  -0.312  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.521  -0.098   0.721  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.906  -0.230   0.520  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.419  -0.500  -0.717  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.859  -0.631  -0.958  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.775  -0.480  -0.032  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.197  -0.611  -0.280  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.978  -0.436   0.683  0.00  0.00           O+0
HETATM   14  N   UNK     0      10.702  -0.924  -1.545  0.00  0.00           N+0
HETATM   15  C   UNK     0      12.120  -1.050  -1.771  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.662  -2.163  -0.901  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.131  -2.264  -1.145  0.00  0.00           C+0
HETATM   18  N   UNK     0      14.953  -1.188  -0.816  0.00  0.00           N+0
HETATM   19  C   UNK     0      15.295  -0.840   0.479  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.357  -0.241   1.448  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.807   1.106   1.044  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.929   2.125   0.853  0.00  0.00           C+0
HETATM   23  N   UNK     0      14.274   3.371   0.473  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.514  -0.639  -1.772  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.159  -0.506  -1.559  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.537  -1.044   1.110  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.237  -2.281   1.101  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.672  -3.338   1.606  0.00  0.00           C+0
HETATM   29  N   UNK     0      -0.626  -3.231   2.152  0.00  0.00           N+0
HETATM   30  N   UNK     0       1.335  -4.583   1.615  0.00  0.00           N+0
HETATM   31  C   UNK     0      -0.445  -0.950  -0.068  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.297  -2.020  -0.143  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.182   0.379   0.189  0.00  0.00           C+0
HETATM   34  N   UNK     0      -2.376   0.465  -0.577  0.00  0.00           N+0
HETATM   35  C   UNK     0      -3.642   0.454   0.115  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.690   0.369   1.369  0.00  0.00           O+0
HETATM   37  N   UNK     0      -4.866   0.538  -0.597  0.00  0.00           N+0
HETATM   38  C   UNK     0      -6.105   0.522   0.121  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.919   1.610  -0.112  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.887   1.673   0.857  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.755   0.464   0.994  0.00  0.00           C+0
HETATM   42  O   UNK     0      -9.858   0.449   0.150  0.00  0.00           O+0
HETATM   43  C   UNK     0     -11.030   0.431   0.866  0.00  0.00           C+0
HETATM   44  O   UNK     0     -11.734  -0.782   0.657  0.00  0.00           O+0
HETATM   45  C   UNK     0     -11.777  -1.093  -0.722  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.032   0.174  -1.453  0.00  0.00           C+0
HETATM   47  O   UNK     0     -12.883   0.065  -2.574  0.00  0.00           O+0
HETATM   48  C   UNK     0     -13.398   1.370  -2.736  0.00  0.00           C+0
HETATM   49  O   UNK     0     -13.844   1.869  -3.814  0.00  0.00           O+0
HETATM   50  N   UNK     0     -13.336   2.043  -1.484  0.00  0.00           N+0
HETATM   51  C   UNK     0     -12.908   1.046  -0.538  0.00  0.00           C+0
HETATM   52  C   UNK     0     -11.977   1.564   0.533  0.00  0.00           C+0
HETATM   53  N   UNK     0     -12.799   1.824   1.696  0.00  0.00           N+0
HETATM   54  C   UNK     0     -12.912   3.125   2.253  0.00  0.00           C+0
HETATM   55  N   UNK     0     -13.712   3.404   3.392  0.00  0.00           N+0
HETATM   56  O   UNK     0     -12.289   4.097   1.738  0.00  0.00           O+0
HETATM   57  C   UNK     0      -7.979  -0.829   0.849  0.00  0.00           C+0
HETATM   58  O   UNK     0      -7.305  -1.112   2.030  0.00  0.00           O+0
HETATM   59  C   UNK     0      -6.945  -0.711  -0.252  0.00  0.00           C+0
HETATM   60  N   UNK     0      -7.584  -0.404  -1.490  0.00  0.00           N+0
HETATM   61  C   UNK     0      -7.460  -1.179  -2.672  0.00  0.00           C+0
HETATM   62  N   UNK     0      -8.119  -0.828  -3.880  0.00  0.00           N+0
HETATM   63  O   UNK     0      -6.749  -2.213  -2.669  0.00  0.00           O+0
HETATM   64  H   UNK     0       0.091   3.543   0.134  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.360   3.121  -0.803  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.336   2.904   1.027  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.253   1.402  -1.095  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.109   0.174   1.856  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.127   0.116   1.703  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.532  -0.107   1.395  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.212  -0.870  -1.973  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.451  -0.239   0.996  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.087  -1.079  -2.382  0.00  0.00           H+0
HETATM   74  H   UNK     0      12.656  -0.107  -1.710  0.00  0.00           H+0
HETATM   75  H   UNK     0      12.263  -1.420  -2.852  0.00  0.00           H+0
HETATM   76  H   UNK     0      12.365  -2.123   0.148  0.00  0.00           H+0
HETATM   77  H   UNK     0      12.147  -3.122  -1.278  0.00  0.00           H+0
HETATM   78  H   UNK     0      14.453  -3.227  -0.613  0.00  0.00           H+0
HETATM   79  H   UNK     0      14.235  -2.487  -2.260  0.00  0.00           H+0
HETATM   80  H   UNK     0      14.895  -0.428  -1.510  0.00  0.00           H+0
HETATM   81  H   UNK     0      16.197  -0.127   0.447  0.00  0.00           H+0
HETATM   82  H   UNK     0      15.727  -1.784   0.972  0.00  0.00           H+0
HETATM   83  H   UNK     0      13.516  -0.913   1.706  0.00  0.00           H+0
HETATM   84  H   UNK     0      14.923  -0.104   2.442  0.00  0.00           H+0
HETATM   85  H   UNK     0      13.224   1.022   0.143  0.00  0.00           H+0
HETATM   86  H   UNK     0      13.111   1.476   1.857  0.00  0.00           H+0
HETATM   87  H   UNK     0      15.587   1.761   0.039  0.00  0.00           H+0
HETATM   88  H   UNK     0      15.501   2.277   1.783  0.00  0.00           H+0
HETATM   89  H   UNK     0      14.369   4.032   1.257  0.00  0.00           H+0
HETATM   90  H   UNK     0      14.749   3.751  -0.361  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.951  -0.851  -2.733  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.494  -0.623  -2.411  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.046  -0.836   2.034  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.354  -3.905   1.846  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.873  -2.505   2.846  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.333  -4.638   1.354  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.825  -5.436   1.880  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.166  -0.857  -0.995  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.255  -2.438  -1.035  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.418   0.372   1.276  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.392   0.534  -1.594  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.815   0.610  -1.651  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.923   0.459   1.214  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.414   1.977   1.811  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.561   2.536   0.583  0.00  0.00           H+0
HETATM  106  H   UNK     0      -9.141   0.461   2.037  0.00  0.00           H+0
HETATM  107  H   UNK     0     -10.819   0.447   1.960  0.00  0.00           H+0
HETATM  108  H   UNK     0     -12.551  -1.863  -0.857  0.00  0.00           H+0
HETATM  109  H   UNK     0     -10.765  -1.452  -0.997  0.00  0.00           H+0
HETATM  110  H   UNK     0     -11.134   0.707  -1.784  0.00  0.00           H+0
HETATM  111  H   UNK     0     -13.551   3.039  -1.283  0.00  0.00           H+0
HETATM  112  H   UNK     0     -13.717   0.423  -0.141  0.00  0.00           H+0
HETATM  113  H   UNK     0     -11.466   2.475   0.170  0.00  0.00           H+0
HETATM  114  H   UNK     0     -13.327   1.053   2.151  0.00  0.00           H+0
HETATM  115  H   UNK     0     -14.648   3.010   3.532  0.00  0.00           H+0
HETATM  116  H   UNK     0     -13.316   4.045   4.120  0.00  0.00           H+0
HETATM  117  H   UNK     0      -8.647  -1.660   0.567  0.00  0.00           H+0
HETATM  118  H   UNK     0      -7.638  -0.502   2.720  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.330  -1.621  -0.270  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.184   0.450  -1.534  0.00  0.00           H+0
HETATM  121  H   UNK     0      -7.942  -1.344  -4.764  0.00  0.00           H+0
HETATM  122  H   UNK     0      -8.807  -0.045  -3.944  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3   33   67                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   26   68                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    8   69                                                  
CONECT    8    7    9   70                                                  
CONECT    9    8   10   24                                                  
CONECT   10    9   11   71                                                  
CONECT   11   10   12   72                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   73                                                  
CONECT   15   14   16   74   75                                             
CONECT   16   15   17   76   77                                             
CONECT   17   16   18   78   79                                             
CONECT   18   17   19   80                                                  
CONECT   19   18   20   81   82                                             
CONECT   20   19   21   83   84                                             
CONECT   21   20   22   85   86                                             
CONECT   22   21   23   87   88                                             
CONECT   23   22   89   90                                                  
CONECT   24    9   25   91                                                  
CONECT   25   24    6   92                                                  
CONECT   26    4   27   31   93                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   94   95                                                  
CONECT   30   28   96   97                                                  
CONECT   31   26   32   33   98                                             
CONECT   32   31   99                                                       
CONECT   33   31   34    2  100                                             
CONECT   34   33   35  101                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38  102                                                  
CONECT   38   37   39   59  103                                             
CONECT   39   38   40                                                       
CONECT   40   39   41  104  105                                             
CONECT   41   40   42   57  106                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   52  107                                             
CONECT   44   43   45                                                       
CONECT   45   44   46  108  109                                             
CONECT   46   45   47   51  110                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51  111                                                  
CONECT   51   50   52   46  112                                             
CONECT   52   51   53   43  113                                             
CONECT   53   52   54  114                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54  115  116                                                  
CONECT   56   54                                                            
CONECT   57   41   58   59  117                                             
CONECT   58   57  118                                                       
CONECT   59   57   60   38  119                                             
CONECT   60   59   61  120                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61  121  122                                                  
CONECT   63   61                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    2                                                            
CONECT   68    4                                                            
CONECT   69    7                                                            
CONECT   70    8                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   14                                                            
CONECT   74   15                                                            
CONECT   75   15                                                            
CONECT   76   16                                                            
CONECT   77   16                                                            
CONECT   78   17                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   19                                                            
CONECT   83   20                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   21                                                            
CONECT   87   22                                                            
CONECT   88   22                                                            
CONECT   89   23                                                            
CONECT   90   23                                                            
CONECT   91   24                                                            
CONECT   92   25                                                            
CONECT   93   26                                                            
CONECT   94   29                                                            
CONECT   95   29                                                            
CONECT   96   30                                                            
CONECT   97   30                                                            
CONECT   98   31                                                            
CONECT   99   32                                                            
CONECT  100   33                                                            
CONECT  101   34                                                            
CONECT  102   37                                                            
CONECT  103   38                                                            
CONECT  104   40                                                            
CONECT  105   40                                                            
CONECT  106   41                                                            
CONECT  107   43                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   50                                                            
CONECT  112   51                                                            
CONECT  113   52                                                            
CONECT  114   53                                                            
CONECT  115   55                                                            
CONECT  116   55                                                            
CONECT  117   57                                                            
CONECT  118   58                                                            
CONECT  119   59                                                            
CONECT  120   60                                                            
CONECT  121   62                                                            
CONECT  122   62                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  252    0
END
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3D PDB for NP0021938 (LL-BMgamma2)

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SMILES for NP0021938 (LL-BMgamma2)
[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]3([H])OC(=O)N([H])[C@]3([H])[C@@]2([H])N([H])C(=O)N([H])[H])C([H])([H])O[C@]([H])(N([H])C(=O)N([H])[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(N=C(N([H])[H])N([H])[H])[C@@]([H])(OC3=C([H])C([H])=C(\C([H])=C(/[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])=C3[H])O[C@]2([H])C([H])([H])[H])[C@]1([H])N([H])C(=O)N([H])[H]
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INCHI for NP0021938 (LL-BMgamma2)
InChI=1S/C37H59N13O13/c1-17-23(29(53)27(45-33(39)40)32(60-17)61-19-8-5-18(6-9-19)7-10-22(51)44-14-4-13-43-12-3-2-11-38)48-36(56)50-30-26(47-35(42)55)28(52)21(16-58-30)62-31-25(46-34(41)54)24-20(15-59-31)63-37(57)49-24/h5-10,17,20-21,23-32,43,52-53H,2-4,11-16,38H2,1H3,(H,44,51)(H,49,57)(H4,39,40,45)(H3,41,46,54)(H3,42,47,55)(H2,48,50,56)/b10-7+/t17-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30+,31+,32-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2E)-3-(4-{[(2R,3R,4R,5S,6R)-5-{n-[(2S,3R,4R,5R)-5-{[(3as,6S,7R,7ar)-2-hydroxy-7-[(C-hydroxycarbonimidoyl)amino]-3ah,4H,6H,7H,7ah-pyrano[4,3-D][1,3]oxazol-6-yl]oxy}-4-hydroxy-3-[(C-hydroxycarbonimidoyl)amino]oxan-2-yl]-(C-hydroxycarbonimidoyl)amino}-3-carbamimidamido-4-hydroxy-6-methyloxan-2-yl]oxy}phenyl)-N-{3-[(4-aminobutyl)amino]propyl}prop-2-enimidateGenerator
Chemical FormulaC37H59N13O13
Average Mass893.9570 Da
Monoisotopic Mass893.43553 Da
IUPAC Name(2E)-3-(4-{[(2R,3R,4S,5S,6R)-5-({[(2S,3R,4R,5R)-5-{[(3aS,6S,7R,7aR)-7-(carbamoylamino)-2-oxo-hexahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]oxy}-3-(carbamoylamino)-4-hydroxyoxan-2-yl]carbamoyl}amino)-3-[(diaminomethylidene)amino]-4-hydroxy-6-methyloxan-2-yl]oxy}phenyl)-N-{3-[(4-aminobutyl)amino]propyl}prop-2-enamide
Traditional Name(2E)-3-(4-{[(2R,3R,4S,5S,6R)-5-({[(2S,3R,4R,5R)-5-{[(3aS,6S,7R,7aR)-7-(carbamoylamino)-2-oxo-hexahydropyrano[4,3-d][1,3]oxazol-6-yl]oxy}-3-(carbamoylamino)-4-hydroxyoxan-2-yl]carbamoyl}amino)-3-[(diaminomethylidene)amino]-4-hydroxy-6-methyloxan-2-yl]oxy}phenyl)-N-{3-[(4-aminobutyl)amino]propyl}prop-2-enamide
CAS Registry NumberNot Available
SMILES
C[C@H]1O[C@H](OC2=CC=C(\C=C\C(=O)NCCCNCCCCN)C=C2)[C@H](N=C(N)N)[C@@H](O)[C@@H]1NC(=O)N[C@H]1OC[C@@H](O[C@@H]2OC[C@H]3OC(=O)N[C@@H]3[C@H]2NC(N)=O)[C@H](O)[C@H]1NC(N)=O
InChI Identifier
InChI=1S/C37H59N13O13/c1-17-23(29(53)27(45-33(39)40)32(60-17)61-19-8-5-18(6-9-19)7-10-22(51)44-14-4-13-43-12-3-2-11-38)48-36(56)50-30-26(47-35(42)55)28(52)21(16-58-30)62-31-25(46-34(41)54)24-20(15-59-31)63-37(57)49-24/h5-10,17,20-21,23-32,43,52-53H,2-4,11-16,38H2,1H3,(H,44,51)(H,49,57)(H4,39,40,45)(H3,41,46,54)(H3,42,47,55)(H2,48,50,56)/b10-7+/t17-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30+,31+,32-/m1/s1
InChI KeyJFKMOESWBQOEER-DXFZHRLCSA-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
Nocardia 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
logP-1.2ALOGPS
logP-5.1ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)11.87ChemAxon
pKa (Strongest Basic)10.96ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area407.86 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity216.33 m³·mol⁻¹ChemAxon
Polarizability93.13 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA015623  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5022839  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6540486  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References