Np mrd loader

Showing NP-Card for Holrhizin A (NP0018701)

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Record Information
Version2.0
Created at2021-01-06 03:20:55 UTC
Updated at2021-07-15 17:28:55 UTC
NP-MRD IDNP0018701
Secondary Accession NumbersNone
Natural Product Identification
Common NameHolrhizin A
Provided ByNPAtlasNPAtlas Logo
Description Holrhizin A is found in Burkholderia. Holrhizin A was first documented in 2018 (PMID: 30209475). Based on a literature review very few articles have been published on Holrhizin A.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0018701 (Holrhizin A)


  Mrv1652307042107413D          

126126  0  0  0  0            999 V2000
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   13.9432   -3.4354    0.5592 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5902   -3.0714   -0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6254   -2.3102   -1.2878 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2296   -2.0857   -1.7913 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4081   -1.3603   -0.7685 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0129   -1.1012   -1.2846 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2120   -0.4453   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7150   -0.2947    0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066   -0.0438   -0.6028 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    0.6121    0.2609 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6049    0.0342    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593   -0.9386   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.4583    0.7457 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -0.1869    0.4705 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4474   -0.8572    1.5767 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2493   -1.9874    2.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6614   -3.0698    3.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187   -4.2133    2.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0018701 (Holrhizin A)

     RDKit          3D

126126  0  0  0  0  0  0  0  0999 V2000
   14.7374   -4.3535   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9432   -3.4354    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902   -3.0714   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6254   -2.3102   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2296   -2.0857   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081   -1.3603   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0129   -1.1012   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2120   -0.4453   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7150   -0.2947    0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066   -0.0438   -0.6028 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    0.6121    0.2609 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6049    0.0342    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593   -0.9386   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0018701 (Holrhizin A)


  Mrv1652307042107413D          

126126  0  0  0  0            999 V2000
   14.7374   -4.3535   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9432   -3.4354    0.5592 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5902   -3.0714   -0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6254   -2.3102   -1.2878 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2296   -2.0857   -1.7913 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4081   -1.3603   -0.7685 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0129   -1.1012   -1.2846 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2120   -0.4453   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7150   -0.2947    0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066   -0.0438   -0.6028 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    0.6121    0.2609 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6049    0.0342    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593   -0.9386   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.4583    0.7457 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -0.1869    0.4705 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4474   -0.8572    1.5767 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -11.1622    3.9007    0.5713 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -12.0499    2.7154    0.6874 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2243    1.9390   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8078    1.7451    1.7840 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9257    2.2952    3.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5546   -0.3133    0.5656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9129   -0.3597    1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465   -1.7649    0.5131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1120   -2.6932   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874    2.1211    0.0582 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7260    2.4538   -1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    2.6794    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8077   -4.1369   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4033   -4.2210   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6083   -5.3992    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8286   -3.7912    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5486   -2.4840    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1487   -2.3677    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9462   -3.9629   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2617   -2.7773   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0880   -1.3144   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2068   -1.5850   -2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7642   -3.1016   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8607   -0.3694   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2924   -2.0089    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5236   -1.9972   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0555   -0.3327   -2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5833   -0.2110   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866    0.4587    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142    1.2370    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.0781   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -0.1196    2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084   -1.0968    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -1.1249    3.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -3.0958    4.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -5.0554    3.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370   -5.0433    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597   -3.0914    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7268    1.6224   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6628   -1.6099   -2.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6830    4.4547   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1370    2.3664   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58125  1  0  0  0  0
 58126  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018701

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H68N6O10/c1-9-12-13-14-18-21-32(49)46-34(25(4)5)40(55)45-31(24-29-19-16-15-17-20-29)39(54)44-30(22-23-33(50)51)38(53)47-35(26(6)10-2)41(56)43-28(8)37(52)48-36(42(57)58)27(7)11-3/h15-17,19-20,25-28,30-31,34-36H,9-14,18,21-24H2,1-8H3,(H,43,56)(H,44,54)(H,45,55)(H,46,49)(H,47,53)(H,48,52)(H,50,51)(H,57,58)/t26-,27-,28-,30-,31-,34-,35-,36-/m0/s1

> <INCHI_KEY>
AOSJRZIKVHUEBB-ZDTXDFEDSA-N

> <FORMULA>
C42H68N6O10

> <MOLECULAR_WEIGHT>
817.038

> <EXACT_MASS>
816.499692414

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
91.13073527828652

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-4-carboxy-2-[(2S)-2-[(2S)-3-methyl-2-octanamidobutanamido]-3-phenylpropanamido]butanamido]-3-methylpentanamido]propanamido]-3-methylpentanoic acid

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
4.335718130333332

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.228133251714628

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6057748609532427

> <JCHEM_POLAR_SURFACE_AREA>
249.2

> <JCHEM_REFRACTIVITY>
215.65820000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-4-carboxy-2-[(2S)-2-[(2S)-3-methyl-2-octanamidobutanamido]-3-phenylpropanamido]butanamido]-3-methylpentanamido]propanamido]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0018701 (Holrhizin A)

     RDKit          3D

126126  0  0  0  0  0  0  0  0999 V2000
   14.7374   -4.3535   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9432   -3.4354    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902   -3.0714   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6254   -2.3102   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2296   -2.0857   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081   -1.3603   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0129   -1.1012   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2120   -0.4453   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7150   -0.2947    0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066   -0.0438   -0.6028 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    0.6121    0.2609 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6049    0.0342    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593   -0.9386   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.4583    0.7457 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -0.1869    0.4705 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4474   -0.8572    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493   -1.9874    2.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -1.9934    3.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614   -3.0698    3.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187   -4.2133    2.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328   -4.1714    1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -3.1054    1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    0.5924   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253    1.7253   -0.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    0.0139   -0.8756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794    0.5874   -1.7132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1924   -0.1238   -3.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -1.5459   -2.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -2.5201   -2.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -2.4013   -2.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711   -3.7476   -1.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    0.5097   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0018701 (Holrhizin A)

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      14.737  -4.354  -0.321  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.943  -3.435   0.559  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.590  -3.071  -0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.625  -2.310  -1.288  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.230  -2.086  -1.791  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.408  -1.360  -0.769  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.013  -1.101  -1.285  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.212  -0.445  -0.214  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.715  -0.295   0.911  0.00  0.00           O+0
HETATM   10  N   UNK     0       6.907  -0.044  -0.603  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.930   0.612   0.261  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.605   0.034   0.089  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.459  -0.939  -0.709  0.00  0.00           O+0
HETATM   14  N   UNK     0       3.394   0.458   0.746  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.156  -0.187   0.471  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.447  -0.857   1.577  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.249  -1.987   2.145  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.899  -1.993   3.326  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.661  -3.070   3.704  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.819  -4.213   2.910  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.133  -4.171   1.695  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.374  -3.105   1.315  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.248   0.592  -0.447  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.625   1.725  -0.779  0.00  0.00           O+0
HETATM   25  N   UNK     0       0.045   0.014  -0.876  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.979   0.587  -1.713  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.192  -0.124  -3.044  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.586  -1.546  -2.928  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.709  -2.520  -2.370  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.524  -2.401  -2.225  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.271  -3.748  -1.938  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.283   0.510  -0.918  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.186   0.464   0.281  0.00  0.00           O+0
HETATM   34  N   UNK     0      -3.568   0.483  -1.599  0.00  0.00           N+0
HETATM   35  C   UNK     0      -4.758   0.353  -0.729  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.416   1.647  -0.588  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.770   2.703  -0.306  0.00  0.00           O+0
HETATM   38  N   UNK     0      -6.823   1.821  -0.754  0.00  0.00           N+0
HETATM   39  C   UNK     0      -7.577   3.002  -0.579  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.615   3.873  -1.848  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.043   2.759  -0.248  0.00  0.00           C+0
HETATM   42  O   UNK     0      -9.395   1.596  -0.431  0.00  0.00           O+0
HETATM   43  N   UNK     0      -9.827   3.824   0.215  0.00  0.00           N+0
HETATM   44  C   UNK     0     -11.162   3.901   0.571  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.518   4.876   1.648  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.604   5.574   2.189  0.00  0.00           O+0
HETATM   47  O   UNK     0     -12.827   4.997   2.035  0.00  0.00           O+0
HETATM   48  C   UNK     0     -12.050   2.715   0.687  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.224   1.939  -0.625  0.00  0.00           C+0
HETATM   50  C   UNK     0     -11.808   1.745   1.784  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.926   2.295   3.149  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.555  -0.313   0.566  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.913  -0.360   1.308  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.146  -1.765   0.513  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.112  -2.693  -0.138  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.987   2.121   0.058  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.726   2.454  -1.372  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.318   2.679   0.488  0.00  0.00           C+0
HETATM   59  H   UNK     0      15.808  -4.137  -0.235  0.00  0.00           H+0
HETATM   60  H   UNK     0      14.403  -4.221  -1.364  0.00  0.00           H+0
HETATM   61  H   UNK     0      14.608  -5.399   0.032  0.00  0.00           H+0
HETATM   62  H   UNK     0      13.829  -3.791   1.578  0.00  0.00           H+0
HETATM   63  H   UNK     0      14.549  -2.484   0.613  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.149  -2.368   0.759  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.946  -3.963  -0.058  0.00  0.00           H+0
HETATM   66  H   UNK     0      13.262  -2.777  -2.079  0.00  0.00           H+0
HETATM   67  H   UNK     0      13.088  -1.314  -1.040  0.00  0.00           H+0
HETATM   68  H   UNK     0      11.207  -1.585  -2.780  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.764  -3.102  -1.930  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.861  -0.369  -0.517  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.292  -2.009   0.149  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.524  -1.997  -1.675  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.056  -0.333  -2.116  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.583  -0.211  -1.585  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.287   0.459   1.299  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.514   1.237   1.407  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.445  -1.078  -0.244  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.406  -0.120   2.452  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.408  -1.097   1.387  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.800  -1.125   3.973  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.186  -3.096   4.658  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.421  -5.055   3.211  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.237  -5.043   1.023  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.860  -3.091   0.341  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.174  -0.934  -0.513  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.727   1.622  -1.950  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.918   0.465  -3.594  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.242  -0.083  -3.634  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.663  -1.610  -2.502  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.815  -1.893  -4.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.262  -4.028  -0.994  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.646   0.553  -2.572  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.482  -0.334  -1.309  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.348   0.957  -1.088  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.176   3.691   0.186  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.199   4.814  -1.611  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.632   4.221  -2.151  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.114   3.389  -2.690  0.00  0.00           H+0
HETATM   99  H   UNK     0      -9.268   4.766   0.364  0.00  0.00           H+0
HETATM  100  H   UNK     0     -11.683   4.455  -0.385  0.00  0.00           H+0
HETATM  101  H   UNK     0     -13.059   5.290   2.963  0.00  0.00           H+0
HETATM  102  H   UNK     0     -13.130   3.128   0.849  0.00  0.00           H+0
HETATM  103  H   UNK     0     -13.308   1.833  -0.897  0.00  0.00           H+0
HETATM  104  H   UNK     0     -11.908   0.881  -0.387  0.00  0.00           H+0
HETATM  105  H   UNK     0     -11.732   2.381  -1.474  0.00  0.00           H+0
HETATM  106  H   UNK     0     -12.584   0.906   1.707  0.00  0.00           H+0
HETATM  107  H   UNK     0     -10.832   1.245   1.656  0.00  0.00           H+0
HETATM  108  H   UNK     0     -11.613   1.474   3.863  0.00  0.00           H+0
HETATM  109  H   UNK     0     -12.986   2.613   3.352  0.00  0.00           H+0
HETATM  110  H   UNK     0     -11.265   3.160   3.318  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.879   0.209   1.256  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.753  -0.135   2.395  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.311  -1.420   1.327  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.665   0.288   0.936  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.094  -1.950   0.202  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.105  -2.063   1.618  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.909  -2.156  -0.689  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.657  -3.462  -0.801  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.676  -3.245   0.684  0.00  0.00           H+0
HETATM  120  H   UNK     0       5.233   2.554   0.752  0.00  0.00           H+0
HETATM  121  H   UNK     0       5.351   1.517  -1.869  0.00  0.00           H+0
HETATM  122  H   UNK     0       6.694   2.681  -1.843  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.955   3.249  -1.473  0.00  0.00           H+0
HETATM  124  H   UNK     0       8.137   2.366  -0.162  0.00  0.00           H+0
HETATM  125  H   UNK     0       7.524   2.300   1.535  0.00  0.00           H+0
HETATM  126  H   UNK     0       7.291   3.803   0.603  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3   62   63                                             
CONECT    3    2    4   64   65                                             
CONECT    4    3    5   66   67                                             
CONECT    5    4    6   68   69                                             
CONECT    6    5    7   70   71                                             
CONECT    7    6    8   72   73                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   74                                                  
CONECT   11   10   12   56   75                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   76                                                  
CONECT   15   14   16   23   77                                             
CONECT   16   15   17   78   79                                             
CONECT   17   16   18   22                                                  
CONECT   18   17   19   80                                                  
CONECT   19   18   20   81                                                  
CONECT   20   19   21   82                                                  
CONECT   21   20   22   83                                                  
CONECT   22   21   17   84                                                  
CONECT   23   15   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   85                                                  
CONECT   26   25   27   32   86                                             
CONECT   27   26   28   87   88                                             
CONECT   28   27   29   89   90                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   91                                                       
CONECT   32   26   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   92                                                  
CONECT   35   34   36   52   93                                             
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   94                                                  
CONECT   39   38   40   41   95                                             
CONECT   40   39   96   97   98                                             
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   99                                                  
CONECT   44   43   45   48  100                                             
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45  101                                                       
CONECT   48   44   49   50  102                                             
CONECT   49   48  103  104  105                                             
CONECT   50   48   51  106  107                                             
CONECT   51   50  108  109  110                                             
CONECT   52   35   53   54  111                                             
CONECT   53   52  112  113  114                                             
CONECT   54   52   55  115  116                                             
CONECT   55   54  117  118  119                                             
CONECT   56   11   57   58  120                                             
CONECT   57   56  121  122  123                                             
CONECT   58   56  124  125  126                                             
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    2                                                            
CONECT   63    2                                                            
CONECT   64    3                                                            
CONECT   65    3                                                            
CONECT   66    4                                                            
CONECT   67    4                                                            
CONECT   68    5                                                            
CONECT   69    5                                                            
CONECT   70    6                                                            
CONECT   71    6                                                            
CONECT   72    7                                                            
CONECT   73    7                                                            
CONECT   74   10                                                            
CONECT   75   11                                                            
CONECT   76   14                                                            
CONECT   77   15                                                            
CONECT   78   16                                                            
CONECT   79   16                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   20                                                            
CONECT   83   21                                                            
CONECT   84   22                                                            
CONECT   85   25                                                            
CONECT   86   26                                                            
CONECT   87   27                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   31                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
CONECT   97   40                                                            
CONECT   98   40                                                            
CONECT   99   43                                                            
CONECT  100   44                                                            
CONECT  101   47                                                            
CONECT  102   48                                                            
CONECT  103   49                                                            
CONECT  104   49                                                            
CONECT  105   49                                                            
CONECT  106   50                                                            
CONECT  107   50                                                            
CONECT  108   51                                                            
CONECT  109   51                                                            
CONECT  110   51                                                            
CONECT  111   52                                                            
CONECT  112   53                                                            
CONECT  113   53                                                            
CONECT  114   53                                                            
CONECT  115   54                                                            
CONECT  116   54                                                            
CONECT  117   55                                                            
CONECT  118   55                                                            
CONECT  119   55                                                            
CONECT  120   56                                                            
CONECT  121   57                                                            
CONECT  122   57                                                            
CONECT  123   57                                                            
CONECT  124   58                                                            
CONECT  125   58                                                            
CONECT  126   58                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  252    0
END
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3D PDB for NP0018701 (Holrhizin A)

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SMILES for NP0018701 (Holrhizin A)
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(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])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
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INCHI for NP0018701 (Holrhizin A)
InChI=1S/C42H68N6O10/c1-9-12-13-14-18-21-32(49)46-34(25(4)5)40(55)45-31(24-29-19-16-15-17-20-29)39(54)44-30(22-23-33(50)51)38(53)47-35(26(6)10-2)41(56)43-28(8)37(52)48-36(42(57)58)27(7)11-3/h15-17,19-20,25-28,30-31,34-36H,9-14,18,21-24H2,1-8H3,(H,43,56)(H,44,54)(H,45,55)(H,46,49)(H,47,53)(H,48,52)(H,50,51)(H,57,58)/t26-,27-,28-,30-,31-,34-,35-,36-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S,3S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-4-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxyoctylidene)amino]-3-methylbutylidene]amino}-3-phenylpropylidene]amino}butylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxypropylidene]amino}-3-methylpentanoateGenerator
Chemical FormulaC42H68N6O10
Average Mass817.0380 Da
Monoisotopic Mass816.49969 Da
IUPAC Name(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-4-carboxy-2-[(2S)-2-[(2S)-3-methyl-2-octanamidobutanamido]-3-phenylpropanamido]butanamido]-3-methylpentanamido]propanamido]-3-methylpentanoic acid
Traditional Name(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-4-carboxy-2-[(2S)-2-[(2S)-3-methyl-2-octanamidobutanamido]-3-phenylpropanamido]butanamido]-3-methylpentanamido]propanamido]-3-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O
InChI Identifier
InChI=1S/C42H68N6O10/c1-9-12-13-14-18-21-32(49)46-34(25(4)5)40(55)45-31(24-29-19-16-15-17-20-29)39(54)44-30(22-23-33(50)51)38(53)47-35(26(6)10-2)41(56)43-28(8)37(52)48-36(42(57)58)27(7)11-3/h15-17,19-20,25-28,30-31,34-36H,9-14,18,21-24H2,1-8H3,(H,43,56)(H,44,54)(H,45,55)(H,46,49)(H,47,53)(H,48,52)(H,50,51)(H,57,58)/t26-,27-,28-,30-,31-,34-,35-,36-/m0/s1
InChI KeyAOSJRZIKVHUEBB-ZDTXDFEDSA-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
BurkholderiaNPAtlas
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
logP2.8ALOGPS
logP4.34ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)3.61ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area249.2 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity215.66 m³·mol⁻¹ChemAxon
Polarizability91.13 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA027789  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146684039  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Niehs SP, Scherlach K, Hertweck C: Genomics-driven discovery of a linear lipopeptide promoting host colonization by endofungal bacteria. Org Biomol Chem. 2018 Sep 26;16(37):8345-8352. doi: 10.1039/c8ob01515e. [PubMed:30209475  ]