Np mrd loader

Showing NP-Card for Halovir B (NP0004730)

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Record Information
Version2.0
Created at2020-12-09 02:09:08 UTC
Updated at2021-07-15 16:49:59 UTC
NP-MRD IDNP0004730
Secondary Accession NumbersNone
Natural Product Identification
Common NameHalovir B
Provided ByNPAtlasNPAtlas Logo
Description Halovir B is found in Scytalidium sp. Based on a literature review very few articles have been published on (2S)-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2S,4R)-4-hydroxy-1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl]methylidene}amino)-4-methylpentylidene]amino}propylidene]amino}-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediimidic acid.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004730 (Halovir B)


  Mrv1652307012117543D          

138138  0  0  0  0            999 V2000
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 58135  1  0  0  0  0
 59136  1  0  0  0  0
 59137  1  0  0  0  0
 59138  1  0  0  0  0
M  END
Download

3D MOL for NP0004730 (Halovir B)

     RDKit          3D

138138  0  0  0  0  0  0  0  0999 V2000
   13.5913    4.8839    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3728    3.9958    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    2.6467   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7786    2.0124    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2256    1.8044    1.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3494   -0.4604    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3156   -1.4953    1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.9554    4.4438   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0319    4.6783    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0004730 (Halovir B)


  Mrv1652307012117543D          

138138  0  0  0  0            999 V2000
   13.5913    4.8839    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3728    3.9958    0.0524 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.7786    2.0124    0.4933 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2256    1.8044    1.8619 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0006    0.8742    1.8657 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3494   -0.4604    1.3478 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.3442   -1.0175   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H79N7O9/c1-9-10-11-12-13-14-15-16-17-18-19-20-37(54)49-43(7,8)42(59)50-26-32(52)25-35(50)41(58)48-34(24-29(4)5)40(57)45-30(6)38(55)47-33(21-22-36(44)53)39(56)46-31(27-51)23-28(2)3/h28-35,51-52H,9-27H2,1-8H3,(H2,44,53)(H,45,57)(H,46,56)(H,47,55)(H,48,58)(H,49,54)/t30-,31-,32+,33-,34-,35-/m0/s1

> <INCHI_KEY>
FFCLYSVFZQXUHI-XUVLUQBSSA-N

> <FORMULA>
C43H79N7O9

> <MOLECULAR_WEIGHT>
838.145

> <EXACT_MASS>
837.593927152

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
96.36820491338719

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-{[(2S,4R)-4-hydroxy-1-(2-methyl-2-tetradecanamidopropanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido]propanamido]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
2.7339177703333326

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.245415197665448

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.848712746048548

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7537858526249384

> <JCHEM_POLAR_SURFACE_AREA>
249.35999999999999

> <JCHEM_REFRACTIVITY>
225.47870000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-{[(2S,4R)-4-hydroxy-1-(2-methyl-2-tetradecanamidopropanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido]propanamido]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004730 (Halovir B)

     RDKit          3D

138138  0  0  0  0  0  0  0  0999 V2000
   13.5913    4.8839    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3728    3.9958    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    2.6467   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7786    2.0124    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2256    1.8044    1.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0006    0.8742    1.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3494   -0.4604    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3156   -1.4953    1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993   -1.3975    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2152   -0.2800    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1271   -0.5465   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958    0.5293   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    0.2404   -1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -1.0175   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964   -1.5142   -0.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954   -1.7134   -2.5525 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058   -2.9429   -2.2605 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3926   -3.3682   -3.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698   -4.0653   -1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -2.7475   -1.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764   -1.8114   -2.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782   -3.3845   -0.4779 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922   -4.2708    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295   -3.8968    1.8063 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6522   -5.0094    2.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390   -3.0029    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -3.4855    0.0123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3802   -2.9614   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -2.4780   -1.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -2.9922   -0.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759   -2.5030   -0.6542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0294   -3.4252   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043   -4.7573   -1.2228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6291   -4.6925   -2.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944   -5.6157   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321   -1.1907   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237   -0.6326    0.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5012   -0.5522   -0.5762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116    0.6921   -0.0782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8826    1.7923   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4352    0.6384    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0987   -0.3943    0.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1313    1.7857    0.8163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5143    1.7288    1.1560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7389    1.7481    2.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1455    0.6337    3.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815    0.5552    3.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0551   -0.7190    3.6284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9944    1.5877    3.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2132    2.8838    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6002    3.6895   -0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5835    3.1087    0.7659 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3050    4.2312    0.1804 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2036    5.4281    1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7698    5.0975    2.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7262    3.8547   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5399    4.9568   -0.6715 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.9965    5.4014   -2.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9554    4.4438   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0319    4.6783    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2799    5.9450    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3394    4.6419   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8905    3.8858    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7249    4.4898   -0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8923    2.0253   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2810    2.7419   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1609    1.1161   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6244    2.7235    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0070    1.2911    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9181    2.7410    2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7889    0.7478    2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1482    1.3695    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8429   -0.3945    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2130   -0.9154    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8260   -1.5925    2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8076   -2.5308    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6625   -1.3775   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6195   -2.4029    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7080   -0.1989    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6820    0.6882    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7042   -1.5544   -0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6945   -0.5215   -1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946    0.5703    0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5106    1.5291   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    1.1308   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6172    0.1305   -2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -1.2883   -3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280   -4.3710   -3.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368   -3.2528   -4.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631   -2.6699   -3.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587   -4.9300   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582   -3.7635   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423   -4.4173   -2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599   -4.0557    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061   -5.2966    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -3.3402    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -5.4917    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -1.9713    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -3.1934    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098   -4.6413    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -3.3688    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800   -2.2264   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -3.5455    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752   -2.9652   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838   -5.3354   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -4.8508   -3.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518   -5.5284   -2.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -3.7611   -3.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851   -6.7098   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448   -5.3899    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836   -5.3793   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0004730 (Halovir B)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      13.591   4.884   0.203  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.373   3.996   0.052  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.787   2.647  -0.475  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.779   2.012   0.493  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.226   1.804   1.862  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.001   0.874   1.866  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.349  -0.460   1.348  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.316  -1.495   1.265  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.199  -1.397   0.332  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.215  -0.280   0.382  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.127  -0.547  -0.697  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.096   0.529  -0.739  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.060   0.240  -1.819  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.344  -1.018  -1.565  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.396  -1.514  -0.414  0.00  0.00           O+0
HETATM   16  N   UNK     0       4.595  -1.713  -2.553  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.906  -2.943  -2.260  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.393  -3.368  -3.724  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.770  -4.065  -1.802  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.618  -2.748  -1.569  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.876  -1.811  -2.099  0.00  0.00           O+0
HETATM   22  N   UNK     0       2.078  -3.385  -0.478  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.792  -4.271   0.467  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.130  -3.897   1.806  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.652  -5.009   2.457  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.939  -3.003   1.447  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.731  -3.486   0.012  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.380  -2.961  -0.695  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.387  -2.478  -1.826  0.00  0.00           O+0
HETATM   30  N   UNK     0      -1.670  -2.992  -0.030  0.00  0.00           N+0
HETATM   31  C   UNK     0      -2.876  -2.503  -0.654  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.029  -3.425  -0.580  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.904  -4.757  -1.223  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.629  -4.692  -2.698  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.894  -5.616  -0.539  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.332  -1.191  -0.061  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.724  -0.633   0.872  0.00  0.00           O+0
HETATM   38  N   UNK     0      -4.501  -0.552  -0.576  0.00  0.00           N+0
HETATM   39  C   UNK     0      -5.012   0.692  -0.078  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.883   1.792  -1.150  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.435   0.638   0.272  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.099  -0.394   0.119  0.00  0.00           O+0
HETATM   43  N   UNK     0      -7.131   1.786   0.816  0.00  0.00           N+0
HETATM   44  C   UNK     0      -8.514   1.729   1.156  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.739   1.748   2.638  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.146   0.634   3.420  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.681   0.555   3.428  0.00  0.00           C+0
HETATM   48  N   UNK     0      -6.055  -0.719   3.628  0.00  0.00           N+0
HETATM   49  O   UNK     0      -5.994   1.588   3.268  0.00  0.00           O+0
HETATM   50  C   UNK     0      -9.213   2.884   0.539  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.600   3.689  -0.198  0.00  0.00           O+0
HETATM   52  N   UNK     0     -10.584   3.109   0.766  0.00  0.00           N+0
HETATM   53  C   UNK     0     -11.305   4.231   0.180  0.00  0.00           C+0
HETATM   54  C   UNK     0     -11.204   5.428   1.147  0.00  0.00           C+0
HETATM   55  O   UNK     0     -11.770   5.098   2.372  0.00  0.00           O+0
HETATM   56  C   UNK     0     -12.726   3.855  -0.066  0.00  0.00           C+0
HETATM   57  C   UNK     0     -13.540   4.957  -0.672  0.00  0.00           C+0
HETATM   58  C   UNK     0     -12.996   5.401  -2.008  0.00  0.00           C+0
HETATM   59  C   UNK     0     -14.955   4.444  -0.922  0.00  0.00           C+0
HETATM   60  H   UNK     0      14.032   4.678   1.185  0.00  0.00           H+0
HETATM   61  H   UNK     0      13.280   5.945   0.093  0.00  0.00           H+0
HETATM   62  H   UNK     0      14.339   4.642  -0.578  0.00  0.00           H+0
HETATM   63  H   UNK     0      11.890   3.886   1.022  0.00  0.00           H+0
HETATM   64  H   UNK     0      11.725   4.490  -0.707  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.892   2.025  -0.618  0.00  0.00           H+0
HETATM   66  H   UNK     0      13.281   2.742  -1.464  0.00  0.00           H+0
HETATM   67  H   UNK     0      14.161   1.116  -0.003  0.00  0.00           H+0
HETATM   68  H   UNK     0      14.624   2.724   0.577  0.00  0.00           H+0
HETATM   69  H   UNK     0      14.007   1.291   2.462  0.00  0.00           H+0
HETATM   70  H   UNK     0      12.918   2.741   2.315  0.00  0.00           H+0
HETATM   71  H   UNK     0      11.789   0.748   2.979  0.00  0.00           H+0
HETATM   72  H   UNK     0      11.148   1.369   1.463  0.00  0.00           H+0
HETATM   73  H   UNK     0      12.843  -0.395   0.322  0.00  0.00           H+0
HETATM   74  H   UNK     0      13.213  -0.915   1.958  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.826  -1.593   2.319  0.00  0.00           H+0
HETATM   76  H   UNK     0      11.808  -2.531   1.150  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.662  -1.377  -0.727  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.620  -2.403   0.314  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.708  -0.199   1.342  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.682   0.688   0.072  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.704  -1.554  -0.578  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.694  -0.522  -1.645  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.595   0.570   0.242  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.511   1.529  -0.957  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.399   1.131  -1.855  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.617   0.131  -2.784  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.575  -1.288  -3.493  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.028  -4.371  -3.550  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.237  -3.253  -4.410  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.563  -2.670  -3.905  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.159  -4.930  -1.481  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.458  -3.764  -0.996  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.442  -4.417  -2.670  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.860  -4.056   0.544  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.506  -5.297   0.200  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.856  -3.340   2.441  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.991  -5.492   1.916  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.302  -1.971   1.441  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.070  -3.193   2.082  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.610  -4.641   0.139  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.774  -3.369   0.941  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.580  -2.226  -1.694  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.287  -3.546   0.520  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.975  -2.965  -0.994  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.884  -5.335  -1.143  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.558  -4.851  -3.309  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.952  -5.528  -2.957  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.106  -3.761  -3.004  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.085  -6.710  -0.701  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.945  -5.390   0.558  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.884  -5.379  -0.910  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.022  -1.006  -1.360  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.392   1.004   0.804  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.214   2.590  -0.784  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.848   2.177  -1.481  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.400   1.327  -2.040  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.590   2.662   0.933  0.00  0.00           H+0
HETATM  118  H   UNK     0      -8.974   0.783   0.725  0.00  0.00           H+0
HETATM  119  H   UNK     0      -8.377   2.707   3.094  0.00  0.00           H+0
HETATM  120  H   UNK     0      -9.843   1.758   2.871  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.597  -0.358   3.151  0.00  0.00           H+0
HETATM  122  H   UNK     0      -8.462   0.774   4.495  0.00  0.00           H+0
HETATM  123  H   UNK     0      -6.437  -1.552   3.167  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.210  -0.835   4.234  0.00  0.00           H+0
HETATM  125  H   UNK     0     -11.115   2.459   1.366  0.00  0.00           H+0
HETATM  126  H   UNK     0     -10.792   4.572  -0.736  0.00  0.00           H+0
HETATM  127  H   UNK     0     -11.721   6.306   0.738  0.00  0.00           H+0
HETATM  128  H   UNK     0     -10.135   5.705   1.250  0.00  0.00           H+0
HETATM  129  H   UNK     0     -11.792   5.895   2.964  0.00  0.00           H+0
HETATM  130  H   UNK     0     -12.806   2.956  -0.731  0.00  0.00           H+0
HETATM  131  H   UNK     0     -13.223   3.535   0.888  0.00  0.00           H+0
HETATM  132  H   UNK     0     -13.562   5.812   0.054  0.00  0.00           H+0
HETATM  133  H   UNK     0     -11.971   5.776  -1.902  0.00  0.00           H+0
HETATM  134  H   UNK     0     -13.615   6.295  -2.321  0.00  0.00           H+0
HETATM  135  H   UNK     0     -13.061   4.580  -2.728  0.00  0.00           H+0
HETATM  136  H   UNK     0     -15.137   3.684  -0.132  0.00  0.00           H+0
HETATM  137  H   UNK     0     -15.016   4.005  -1.925  0.00  0.00           H+0
HETATM  138  H   UNK     0     -15.717   5.252  -0.818  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3   63   64                                             
CONECT    3    2    4   65   66                                             
CONECT    4    3    5   67   68                                             
CONECT    5    4    6   69   70                                             
CONECT    6    5    7   71   72                                             
CONECT    7    6    8   73   74                                             
CONECT    8    7    9   75   76                                             
CONECT    9    8   10   77   78                                             
CONECT   10    9   11   79   80                                             
CONECT   11   10   12   81   82                                             
CONECT   12   11   13   83   84                                             
CONECT   13   12   14   85   86                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   87                                                  
CONECT   17   16   18   19   20                                             
CONECT   18   17   88   89   90                                             
CONECT   19   17   91   92   93                                             
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24   94   95                                             
CONECT   24   23   25   26   96                                             
CONECT   25   24   97                                                       
CONECT   26   24   27   98   99                                             
CONECT   27   26   28   22  100                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31  101                                                  
CONECT   31   30   32   36  102                                             
CONECT   32   31   33  103  104                                             
CONECT   33   32   34   35  105                                             
CONECT   34   33  106  107  108                                             
CONECT   35   33  109  110  111                                             
CONECT   36   31   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39  112                                                  
CONECT   39   38   40   41  113                                             
CONECT   40   39  114  115  116                                             
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44  117                                                  
CONECT   44   43   45   50  118                                             
CONECT   45   44   46  119  120                                             
CONECT   46   45   47  121  122                                             
CONECT   47   46   48   49                                                  
CONECT   48   47  123  124                                                  
CONECT   49   47                                                            
CONECT   50   44   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53  125                                                  
CONECT   53   52   54   56  126                                             
CONECT   54   53   55  127  128                                             
CONECT   55   54  129                                                       
CONECT   56   53   57  130  131                                             
CONECT   57   56   58   59  132                                             
CONECT   58   57  133  134  135                                             
CONECT   59   57  136  137  138                                             
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    2                                                            
CONECT   65    3                                                            
CONECT   66    3                                                            
CONECT   67    4                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    5                                                            
CONECT   71    6                                                            
CONECT   72    6                                                            
CONECT   73    7                                                            
CONECT   74    7                                                            
CONECT   75    8                                                            
CONECT   76    8                                                            
CONECT   77    9                                                            
CONECT   78    9                                                            
CONECT   79   10                                                            
CONECT   80   10                                                            
CONECT   81   11                                                            
CONECT   82   11                                                            
CONECT   83   12                                                            
CONECT   84   12                                                            
CONECT   85   13                                                            
CONECT   86   13                                                            
CONECT   87   16                                                            
CONECT   88   18                                                            
CONECT   89   18                                                            
CONECT   90   18                                                            
CONECT   91   19                                                            
CONECT   92   19                                                            
CONECT   93   19                                                            
CONECT   94   23                                                            
CONECT   95   23                                                            
CONECT   96   24                                                            
CONECT   97   25                                                            
CONECT   98   26                                                            
CONECT   99   26                                                            
CONECT  100   27                                                            
CONECT  101   30                                                            
CONECT  102   31                                                            
CONECT  103   32                                                            
CONECT  104   32                                                            
CONECT  105   33                                                            
CONECT  106   34                                                            
CONECT  107   34                                                            
CONECT  108   34                                                            
CONECT  109   35                                                            
CONECT  110   35                                                            
CONECT  111   35                                                            
CONECT  112   38                                                            
CONECT  113   39                                                            
CONECT  114   40                                                            
CONECT  115   40                                                            
CONECT  116   40                                                            
CONECT  117   43                                                            
CONECT  118   44                                                            
CONECT  119   45                                                            
CONECT  120   45                                                            
CONECT  121   46                                                            
CONECT  122   46                                                            
CONECT  123   48                                                            
CONECT  124   48                                                            
CONECT  125   52                                                            
CONECT  126   53                                                            
CONECT  127   54                                                            
CONECT  128   54                                                            
CONECT  129   55                                                            
CONECT  130   56                                                            
CONECT  131   56                                                            
CONECT  132   57                                                            
CONECT  133   58                                                            
CONECT  134   58                                                            
CONECT  135   58                                                            
CONECT  136   59                                                            
CONECT  137   59                                                            
CONECT  138   59                                                            
MASTER        0    0    0    0    0    0    0    0  138    0  276    0
END
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3D PDB for NP0004730 (Halovir B)

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SMILES for NP0004730 (Halovir B)
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0004730 (Halovir B)
InChI=1S/C43H79N7O9/c1-9-10-11-12-13-14-15-16-17-18-19-20-37(54)49-43(7,8)42(59)50-26-32(52)25-35(50)41(58)48-34(24-29(4)5)40(57)45-30(6)38(55)47-33(21-22-36(44)53)39(56)46-31(27-51)23-28(2)3/h28-35,51-52H,9-27H2,1-8H3,(H2,44,53)(H,45,57)(H,46,56)(H,47,55)(H,48,58)(H,49,54)/t30-,31-,32+,33-,34-,35-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2S,4R)-4-hydroxy-1-{2-[(1-hydroxytetradecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl]methylidene}amino)-4-methylpentylidene]amino}propylidene]amino}-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediimidateGenerator
Chemical FormulaC43H79N7O9
Average Mass838.1450 Da
Monoisotopic Mass837.59393 Da
IUPAC Name(2S)-2-[(2S)-2-[(2S)-2-{[(2S,4R)-4-hydroxy-1-(2-methyl-2-tetradecanamidopropanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido]propanamido]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide
Traditional Name(2S)-2-[(2S)-2-[(2S)-2-{[(2S,4R)-4-hydroxy-1-(2-methyl-2-tetradecanamidopropanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido]propanamido]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(C)C
InChI Identifier
InChI=1S/C43H79N7O9/c1-9-10-11-12-13-14-15-16-17-18-19-20-37(54)49-43(7,8)42(59)50-26-32(52)25-35(50)41(58)48-34(24-29(4)5)40(57)45-30(6)38(55)47-33(21-22-36(44)53)39(56)46-31(27-51)23-28(2)3/h28-35,51-52H,9-27H2,1-8H3,(H2,44,53)(H,45,57)(H,46,56)(H,47,55)(H,48,58)(H,49,54)/t30-,31-,32+,33-,34-,35-/m0/s1
InChI KeyFFCLYSVFZQXUHI-XUVLUQBSSA-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
Scytalidium 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
logP3.91ALOGPS
logP2.73ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)11.85ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area249.36 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity225.48 m³·mol⁻¹ChemAxon
Polarizability96.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA018758  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78438522  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139291843  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References