Np mrd loader

Showing NP-Card for Harpin (NP0006065)

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Record Information
Version1.0
Created at2020-12-09 03:08:32 UTC
Updated at2021-07-15 16:53:44 UTC
NP-MRD IDNP0006065
Secondary Accession NumbersNone
Natural Product Identification
Common NameHarpin
Provided ByNPAtlasNPAtlas Logo
Description Harpin is found in Erwinia amylovora. It was first documented in 1992 (PMID: 1621099). Based on a literature review very few articles have been published on Harpin.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0006065 (Harpin)


  Mrv1652307012119023D          

133132  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0006065 (Harpin)

     RDKit          3D

133132  0  0  0  0  0  0  0  0999 V2000
  -13.9623    3.6074    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5934    4.7855   -0.7430 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8116    5.2344   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0965    3.9101   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6034    4.0185   -0.7416 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0006065 (Harpin)


  Mrv1652307012119023D          

133132  0  0  0  0            999 V2000
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   -3.0592    0.7901   -1.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -0.2479   -1.0169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356    0.6802   -1.5849 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2197   -0.1137   -1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.2444   -2.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    0.4083   -1.2686 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807   -0.2857   -1.1226 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6343   -1.7341   -0.9151 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9602   -2.2695    0.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964    0.5474   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923    1.6778   -0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962    0.0896    1.1795 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    0.5510    2.3129 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9746    0.4009    1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652    1.0157    3.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366   -0.2352    0.8509 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0951   -0.5862   -0.0814 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4802   -1.8008    0.6027 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5900   -2.6854    0.2038 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3628   -3.2601   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4921   -3.9217    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7896    0.7021    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976    1.0541    1.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0763    1.6158   -0.8175 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6132    2.9298   -0.5160 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9797    3.0455   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2404    4.2730    0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9258    2.0638    0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2517    2.4057    0.5114 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1374    1.2628    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6004    3.6179   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2407    4.7202    0.2189 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2772    3.5738   -1.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783    1.5914   -0.2825 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8313    0.6903    0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191    2.1284    0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5194    4.1363    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0262    3.1955    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5431    2.7600    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5782    5.9306   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5753    5.5985    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2912    3.5593   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4653    3.1572   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5186    4.5966    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4572    5.6801   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3465    5.2613   -2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8166    1.5236   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5336    0.5404    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5956   -1.6642    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6340   -0.3703    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9239   -1.3472   -1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1033   -1.4365   -2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1603   -1.3799    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5488   -3.3615    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5230   -3.8348   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1776   -4.9520   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3031   -3.5434   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1591   -3.9639    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5201   -5.2344   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1681   -5.2909    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2032   -6.3398    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934   -6.3419    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7747   -1.8918    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -2.1396   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343   -0.5748    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    0.1813    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8577   -3.8115    2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217   -3.2401    3.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300   -1.2077   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    1.3485   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    1.4331   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181   -0.1897   -2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -2.2039   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -2.1103   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -2.5523   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630   -0.9157    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003    1.6154    2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749   -0.0360    3.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570   -0.6693    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6900   -0.6115   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376   -2.4888    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983   -1.6470    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5914   -2.2639    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031   -4.1919   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9171   -2.5437   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3475   -3.6413   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8715   -3.6822    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0033   -4.7494    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3765   -4.1556    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9328    1.3115   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4897    3.6269   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814    3.3306    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7472    1.0794   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    2.7918    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2093    1.3737    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6969    0.3359    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9963    1.0160   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7948    4.6996    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1514    5.6663   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459    2.3455   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    1.2106    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -0.2912    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879    0.3871    1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768    1.8261    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
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 65133  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006065

> <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@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H68N12O14S/c1-17(2)10-22(33(59)42-13-28(55)44-19(5)31(41)57)45-29(56)14-43-34(60)25(15-51)49-38(64)30(20(6)53)50-36(62)24(12-27(40)54)47-35(61)23(11-18(3)4)46-37(63)26(16-52)48-32(58)21(39)8-9-65-7/h17-26,30,51-53H,8-16,39H2,1-7H3,(H2,40,54)(H2,41,57)(H,42,59)(H,43,60)(H,44,55)(H,45,56)(H,46,63)(H,47,61)(H,48,58)(H,49,64)(H,50,62)/t19-,20-,21-,22+,23-,24+,25+,26-,30-/m0/s1

> <INCHI_KEY>
RRJUKBQQCRGQRI-UHFFFAOYSA-N

> <FORMULA>
C38H68N12O14S

> <MOLECULAR_WEIGHT>
949.09

> <EXACT_MASS>
948.469866092

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
99.14940474582897

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-4-methylpentanamido}-N-[(1S,2S)-1-{[(1R)-1-[({[(1R)-1-[({[(1S)-1-carbamoylethyl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]butanediamide

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-8.365114097

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.620673903674666

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.193216107145389

> <JCHEM_PKA_STRONGEST_BASIC>
8.11448453700918

> <JCHEM_POLAR_SURFACE_AREA>
434.78999999999985

> <JCHEM_REFRACTIVITY>
230.35170000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-4-methylpentanamido}-N-[(1S,2S)-1-{[(1R)-1-[({[(1R)-1-[({[(1S)-1-carbamoylethyl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]succinamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0006065 (Harpin)

     RDKit          3D

133132  0  0  0  0  0  0  0  0999 V2000
  -13.9623    3.6074    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5934    4.7855   -0.7430 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8116    5.2344   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0965    3.9101   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6034    4.0185   -0.7416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8730    4.8806   -1.5784 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0006065 (Harpin)

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     -13.962   3.607   0.597  0.00  0.00           C+0
HETATM    2  S   UNK     0     -13.593   4.785  -0.743  0.00  0.00           S+0
HETATM    3  C   UNK     0     -11.812   5.234  -0.648  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.097   3.910  -0.908  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.603   4.019  -0.742  0.00  0.00           C+0
HETATM    6  N   UNK     0      -8.873   4.881  -1.578  0.00  0.00           N+0
HETATM    7  C   UNK     0      -9.074   2.703  -0.464  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.883   2.545  -0.039  0.00  0.00           O+0
HETATM    9  N   UNK     0      -9.882   1.502  -0.645  0.00  0.00           N+0
HETATM   10  C   UNK     0      -9.312   0.253  -0.267  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.162  -0.774   0.336  0.00  0.00           C+0
HETATM   12  O   UNK     0     -11.170  -1.295  -0.461  0.00  0.00           O+0
HETATM   13  C   UNK     0      -8.433  -0.303  -1.388  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.588   0.128  -2.507  0.00  0.00           O+0
HETATM   15  N   UNK     0      -7.480  -1.264  -0.945  0.00  0.00           N+0
HETATM   16  C   UNK     0      -6.611  -2.135  -0.553  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.628  -3.388   0.183  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.466  -4.561  -0.241  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.950  -4.274  -0.216  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.261  -5.691   0.759  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.211  -1.931  -1.294  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.168  -1.992  -2.500  0.00  0.00           O+0
HETATM   23  N   UNK     0      -4.237  -1.690  -0.360  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.923  -1.399  -0.053  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.953  -0.779   1.415  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.595  -1.713   2.294  0.00  0.00           C+0
HETATM   27  N   UNK     0      -3.247  -3.025   2.659  0.00  0.00           N+0
HETATM   28  O   UNK     0      -4.702  -1.291   2.857  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.341  -0.161  -0.786  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.059   0.790  -1.083  0.00  0.00           O+0
HETATM   31  N   UNK     0      -1.008  -0.248  -1.017  0.00  0.00           N+0
HETATM   32  C   UNK     0      -0.036   0.680  -1.585  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.220  -0.114  -1.726  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.110  -1.244  -2.219  0.00  0.00           O+0
HETATM   35  N   UNK     0       2.403   0.408  -1.269  0.00  0.00           N+0
HETATM   36  C   UNK     0       3.681  -0.286  -1.123  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.634  -1.734  -0.915  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.960  -2.269   0.136  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.396   0.547  -0.129  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.792   1.678  -0.464  0.00  0.00           O+0
HETATM   41  N   UNK     0       4.596   0.090   1.180  0.00  0.00           N+0
HETATM   42  C   UNK     0       5.235   0.551   2.313  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.975   0.401   1.966  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.165   1.016   3.038  0.00  0.00           O+0
HETATM   45  N   UNK     0       6.837  -0.235   0.851  0.00  0.00           N+0
HETATM   46  C   UNK     0       8.095  -0.586  -0.081  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.480  -1.801   0.603  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.590  -2.685   0.204  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.363  -3.260  -1.197  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.492  -3.922   1.145  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.790   0.702   0.248  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.098   1.054   1.402  0.00  0.00           O+0
HETATM   53  N   UNK     0       9.076   1.616  -0.818  0.00  0.00           N+0
HETATM   54  C   UNK     0       9.613   2.930  -0.516  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.980   3.046  -0.044  0.00  0.00           C+0
HETATM   56  O   UNK     0      11.240   4.273   0.334  0.00  0.00           O+0
HETATM   57  N   UNK     0      11.926   2.064   0.008  0.00  0.00           N+0
HETATM   58  C   UNK     0      13.252   2.406   0.511  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.137   1.263   0.210  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.600   3.618  -0.349  0.00  0.00           C+0
HETATM   61  N   UNK     0      14.241   4.720   0.219  0.00  0.00           N+0
HETATM   62  O   UNK     0      13.277   3.574  -1.557  0.00  0.00           O+0
HETATM   63  C   UNK     0       0.278   1.591  -0.283  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.831   0.690   0.753  0.00  0.00           C+0
HETATM   65  O   UNK     0      -0.919   2.128   0.114  0.00  0.00           O+0
HETATM   66  H   UNK     0     -14.519   4.136   1.378  0.00  0.00           H+0
HETATM   67  H   UNK     0     -13.026   3.196   1.053  0.00  0.00           H+0
HETATM   68  H   UNK     0     -14.543   2.760   0.213  0.00  0.00           H+0
HETATM   69  H   UNK     0     -11.578   5.931  -1.435  0.00  0.00           H+0
HETATM   70  H   UNK     0     -11.575   5.598   0.378  0.00  0.00           H+0
HETATM   71  H   UNK     0     -11.291   3.559  -1.917  0.00  0.00           H+0
HETATM   72  H   UNK     0     -11.465   3.157  -0.184  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.519   4.597   0.353  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.457   5.680  -1.081  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.347   5.261  -2.417  0.00  0.00           H+0
HETATM   76  H   UNK     0     -10.817   1.524  -1.044  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.534   0.540   0.550  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.596  -1.664   0.727  0.00  0.00           H+0
HETATM   79  H   UNK     0     -10.634  -0.370   1.297  0.00  0.00           H+0
HETATM   80  H   UNK     0     -10.924  -1.347  -1.430  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.103  -1.437  -2.286  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.160  -1.380   0.435  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.549  -3.361   1.307  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.523  -3.835  -0.028  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.178  -4.952  -1.260  0.00  0.00           H+0
HETATM   86  H   UNK     0      -9.303  -3.543  -0.929  0.00  0.00           H+0
HETATM   87  H   UNK     0      -9.159  -3.964   0.853  0.00  0.00           H+0
HETATM   88  H   UNK     0      -9.520  -5.234  -0.334  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.168  -5.291   1.785  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.203  -6.340   0.823  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.393  -6.342   0.477  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.775  -1.892   0.696  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.189  -2.140  -0.133  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.934  -0.575   1.667  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.518   0.181   1.306  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.858  -3.812   2.348  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.422  -3.240   3.195  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.530  -1.208  -0.787  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.358   1.349  -2.300  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.452   1.433  -1.006  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.118  -0.190  -2.179  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.166  -2.204  -1.839  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.704  -2.110  -0.970  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.018  -2.552  -0.012  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.063  -0.916   1.356  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.200   1.615   2.473  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.275  -0.036   3.194  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.057  -0.669   0.359  0.00  0.00           H+0
HETATM  109  H   UNK     0       7.690  -0.612  -1.047  0.00  0.00           H+0
HETATM  110  H   UNK     0       7.538  -2.489   0.564  0.00  0.00           H+0
HETATM  111  H   UNK     0       8.498  -1.647   1.753  0.00  0.00           H+0
HETATM  112  H   UNK     0      10.591  -2.264   0.282  0.00  0.00           H+0
HETATM  113  H   UNK     0       8.703  -4.192  -1.105  0.00  0.00           H+0
HETATM  114  H   UNK     0       8.917  -2.544  -1.875  0.00  0.00           H+0
HETATM  115  H   UNK     0      10.348  -3.641  -1.518  0.00  0.00           H+0
HETATM  116  H   UNK     0       9.871  -3.682   2.150  0.00  0.00           H+0
HETATM  117  H   UNK     0      10.003  -4.749   0.643  0.00  0.00           H+0
HETATM  118  H   UNK     0       8.377  -4.156   1.162  0.00  0.00           H+0
HETATM  119  H   UNK     0       8.933   1.312  -1.791  0.00  0.00           H+0
HETATM  120  H   UNK     0       9.490   3.627  -1.368  0.00  0.00           H+0
HETATM  121  H   UNK     0       8.981   3.331   0.398  0.00  0.00           H+0
HETATM  122  H   UNK     0      11.747   1.079  -0.303  0.00  0.00           H+0
HETATM  123  H   UNK     0      13.198   2.792   1.521  0.00  0.00           H+0
HETATM  124  H   UNK     0      15.209   1.374   0.420  0.00  0.00           H+0
HETATM  125  H   UNK     0      13.697   0.336   0.685  0.00  0.00           H+0
HETATM  126  H   UNK     0      13.996   1.016  -0.910  0.00  0.00           H+0
HETATM  127  H   UNK     0      14.795   4.700   1.082  0.00  0.00           H+0
HETATM  128  H   UNK     0      14.151   5.666  -0.232  0.00  0.00           H+0
HETATM  129  H   UNK     0       0.946   2.345  -0.616  0.00  0.00           H+0
HETATM  130  H   UNK     0       1.622   1.211   1.321  0.00  0.00           H+0
HETATM  131  H   UNK     0       1.176  -0.291   0.357  0.00  0.00           H+0
HETATM  132  H   UNK     0       0.088   0.387   1.549  0.00  0.00           H+0
HETATM  133  H   UNK     0      -1.077   1.826   1.056  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   69   70                                             
CONECT    4    3    5   71   72                                             
CONECT    5    4    6    7   73                                             
CONECT    6    5   74   75                                                  
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   76                                                  
CONECT   10    9   11   13   77                                             
CONECT   11   10   12   78   79                                             
CONECT   12   11   80                                                       
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   81                                                  
CONECT   16   15   17   21   82                                             
CONECT   17   16   18   83   84                                             
CONECT   18   17   19   20   85                                             
CONECT   19   18   86   87   88                                             
CONECT   20   18   89   90   91                                             
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   92                                                  
CONECT   24   23   25   29   93                                             
CONECT   25   24   26   94   95                                             
CONECT   26   25   27   28                                                  
CONECT   27   26   96   97                                                  
CONECT   28   26                                                            
CONECT   29   24   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   98                                                  
CONECT   32   31   33   63   99                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36  100                                                  
CONECT   36   35   37   39  101                                             
CONECT   37   36   38  102  103                                             
CONECT   38   37  104                                                       
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42  105                                                  
CONECT   42   41   43  106  107                                             
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46  108                                                  
CONECT   46   45   47   51  109                                             
CONECT   47   46   48  110  111                                             
CONECT   48   47   49   50  112                                             
CONECT   49   48  113  114  115                                             
CONECT   50   48  116  117  118                                             
CONECT   51   46   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54  119                                                  
CONECT   54   53   55  120  121                                             
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58  122                                                  
CONECT   58   57   59   60  123                                             
CONECT   59   58  124  125  126                                             
CONECT   60   58   61   62                                                  
CONECT   61   60  127  128                                                  
CONECT   62   60                                                            
CONECT   63   32   64   65  129                                             
CONECT   64   63  130  131  132                                             
CONECT   65   63  133                                                       
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    3                                                            
CONECT   70    3                                                            
CONECT   71    4                                                            
CONECT   72    4                                                            
CONECT   73    5                                                            
CONECT   74    6                                                            
CONECT   75    6                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   11                                                            
CONECT   79   11                                                            
CONECT   80   12                                                            
CONECT   81   15                                                            
CONECT   82   16                                                            
CONECT   83   17                                                            
CONECT   84   17                                                            
CONECT   85   18                                                            
CONECT   86   19                                                            
CONECT   87   19                                                            
CONECT   88   19                                                            
CONECT   89   20                                                            
CONECT   90   20                                                            
CONECT   91   20                                                            
CONECT   92   23                                                            
CONECT   93   24                                                            
CONECT   94   25                                                            
CONECT   95   25                                                            
CONECT   96   27                                                            
CONECT   97   27                                                            
CONECT   98   31                                                            
CONECT   99   32                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   37                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   41                                                            
CONECT  106   42                                                            
CONECT  107   42                                                            
CONECT  108   45                                                            
CONECT  109   46                                                            
CONECT  110   47                                                            
CONECT  111   47                                                            
CONECT  112   48                                                            
CONECT  113   49                                                            
CONECT  114   49                                                            
CONECT  115   49                                                            
CONECT  116   50                                                            
CONECT  117   50                                                            
CONECT  118   50                                                            
CONECT  119   53                                                            
CONECT  120   54                                                            
CONECT  121   54                                                            
CONECT  122   57                                                            
CONECT  123   58                                                            
CONECT  124   59                                                            
CONECT  125   59                                                            
CONECT  126   59                                                            
CONECT  127   61                                                            
CONECT  128   61                                                            
CONECT  129   63                                                            
CONECT  130   64                                                            
CONECT  131   64                                                            
CONECT  132   64                                                            
CONECT  133   65                                                            
MASTER        0    0    0    0    0    0    0    0  133    0  264    0
END
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3D PDB for NP0006065 (Harpin)

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SMILES for NP0006065 (Harpin)
[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@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0006065 (Harpin)
InChI=1S/C38H68N12O14S/c1-17(2)10-22(33(59)42-13-28(55)44-19(5)31(41)57)45-29(56)14-43-34(60)25(15-51)49-38(64)30(20(6)53)50-36(62)24(12-27(40)54)47-35(61)23(11-18(3)4)46-37(63)26(16-52)48-32(58)21(39)8-9-65-7/h17-26,30,51-53H,8-16,39H2,1-7H3,(H2,40,54)(H2,41,57)(H,42,59)(H,43,60)(H,44,55)(H,45,56)(H,46,63)(H,47,61)(H,48,58)(H,49,64)(H,50,62)/t19-,20-,21-,22+,23-,24+,25+,26-,30-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-N-{2-hydroxy-1-[(2-hydroxy-1-{[({1-[({[1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]propyl}butanediimidateGenerator
2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-N-{2-hydroxy-1-[(2-hydroxy-1-{[({1-[({[1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]propyl}butanediimidateGenerator
2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-N-{2-hydroxy-1-[(2-hydroxy-1-{[({1-[({[1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]propyl}butanediimidic acidGenerator
Chemical FormulaC38H68N12O14S
Average Mass949.0900 Da
Monoisotopic Mass948.46987 Da
IUPAC Name(2R)-2-{2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-4-methylpentanamido}-N-[(1S,2S)-1-{[(1R)-1-[({[(1R)-1-[({[(1S)-1-carbamoylethyl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]butanediamide
Traditional Name(2R)-2-{2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-4-methylpentanamido}-N-[(1S,2S)-1-{[(1R)-1-[({[(1R)-1-[({[(1S)-1-carbamoylethyl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}-2-hydroxypropyl]succinamide
CAS Registry NumberNot Available
SMILES
CSCCC(N)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C)C(N)=O
InChI Identifier
InChI=1S/C38H68N12O14S/c1-17(2)10-22(33(59)42-13-28(55)44-19(5)31(41)57)45-29(56)14-43-34(60)25(15-51)49-38(64)30(20(6)53)50-36(62)24(12-27(40)54)47-35(61)23(11-18(3)4)46-37(63)26(16-52)48-32(58)21(39)8-9-65-7/h17-26,30,51-53H,8-16,39H2,1-7H3,(H2,40,54)(H2,41,57)(H,42,59)(H,43,60)(H,44,55)(H,45,56)(H,46,63)(H,47,61)(H,48,58)(H,49,64)(H,50,62)
InChI KeyRRJUKBQQCRGQRI-UHFFFAOYSA-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
Erwinia amylovoraNPAtlas
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-2ALOGPS
logP-8.4ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)11.19ChemAxon
pKa (Strongest Basic)8.11ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area434.79 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity230.35 m³·mol⁻¹ChemAxon
Polarizability99.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA004526  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78444516  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkRichard Harpin  
METLIN IDNot Available
PubChem Compound139584351  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Wei ZM, Laby RJ, Zumoff CH, Bauer DW, He SY, Collmer A, Beer SV: Harpin, elicitor of the hypersensitive response produced by the plant pathogen Erwinia amylovora. Science. 1992 Jul 3;257(5066):85-8. doi: 10.1126/science.1621099. [PubMed:1621099  ]