Np mrd loader

Showing NP-Card for Linear trichrysobactin (NP0010009)

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Record Information
Version2.0
Created at2021-01-05 19:40:20 UTC
Updated at2021-07-15 17:04:52 UTC
NP-MRD IDNP0010009
Secondary Accession NumbersNone
Natural Product Identification
Common NameLinear trichrysobactin
Provided ByNPAtlasNPAtlas Logo
DescriptionLinear trichrysobactin belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Linear trichrysobactin is found in Dickeya and Dickeya chrysanthemi. Linear trichrysobactin was first documented in 2011 (PMID: 21545171). Based on a literature review very few articles have been published on Linear trichrysobactin.
Structure
Data?1621576212
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0010009 (Linear trichrysobactin)


  Mrv1652307012121303D          

141143  0  0  0  0            999 V2000
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 53122  1  0  0  0  0
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 58126  1  0  0  0  0
 59127  1  0  0  0  0
 59128  1  0  0  0  0
 60129  1  0  0  0  0
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 61131  1  0  0  0  0
 61132  1  0  0  0  0
 62133  1  0  0  0  0
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 63135  1  0  0  0  0
 67136  1  0  0  0  0
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 69138  1  0  0  0  0
 71139  1  0  0  0  0
 73140  1  0  0  0  0
 76141  1  0  0  0  0
M  END
Download

3D MOL for NP0010009 (Linear trichrysobactin)

     RDKit          3D

141143  0  0  0  0  0  0  0  0999 V2000
   -6.5073    4.3281   -1.1748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2966    2.9443   -1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9384    2.9176   -2.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5678    1.5522   -2.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    0.4825   -1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    0.5086   -0.8185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1060    1.6873    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    2.7736   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691    2.5409   -1.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957    4.0211    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194    4.9863   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662    6.2278    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695    6.6193    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    5.7170    1.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    6.1701    3.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    4.4579    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    3.5932    2.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694   -0.7941   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -0.8637    0.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480   -1.8938   -0.3417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -3.0915   -0.4393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6825   -3.2474    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287   -2.0658    0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -1.4966    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544   -2.2100    0.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169    0.0895    0.6132 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2208    0.5740    1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295    0.7379    2.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    0.7853    3.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    0.5961    4.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    1.0514    5.2327 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3279    2.4291    5.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327    3.2121    5.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -0.0286    5.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214   -0.2087    4.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371    0.6258    3.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -1.4820    4.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9828   -1.3695    4.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7234   -0.2162    3.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545   -0.4431    2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    0.7803    1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3568    0.5712    0.2960 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -2.4631    4.2454 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -3.7753    3.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838   -4.5484    3.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350   -4.2833    4.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -3.3648    4.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -3.7220    4.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384   -5.0166    4.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -5.9383    3.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538   -7.2337    3.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -5.5848    3.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973   -6.5198    3.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046    0.2632   -0.7652 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402   -0.4651   -1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -1.3666   -1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -0.1558   -3.2297 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6680   -0.6103   -4.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874   -2.0493   -3.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289   -2.2808   -4.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -3.7401   -4.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614   -4.0520   -3.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -0.8534   -3.6083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -0.0925   -4.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    1.1038   -4.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -0.6170   -4.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -1.8022   -4.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599   -2.1966   -4.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6154   -1.4537   -5.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627   -0.2541   -5.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9778    0.5312   -6.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    0.1469   -5.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    1.3808   -6.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979   -4.3002   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899   -4.1332   -0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -5.5541   -0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763    4.6357   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4168    4.9357   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2982    2.3385   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
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 76141  1  0
M  END
Download

3D SDF for NP0010009 (Linear trichrysobactin)


  Mrv1652307012121303D          

141143  0  0  0  0            999 V2000
   -6.5073    4.3281   -1.1748 N   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2966    2.9443   -1.5496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9384    2.9176   -2.2550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5678    1.5522   -2.6960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3828    0.4825   -1.7172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1860    0.5086   -0.8185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1060    1.6873    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    2.7736   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0010009

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H65N9O19/c49-19-4-1-13-28(52-40(65)25-10-7-16-34(59)37(25)62)43(68)55-31(22-58)47(73)76-24-33(57-45(70)30(15-3-6-21-51)54-42(67)27-12-9-18-36(61)39(27)64)48(74)75-23-32(46(71)72)56-44(69)29(14-2-5-20-50)53-41(66)26-11-8-17-35(60)38(26)63/h7-12,16-18,28-33,58-64H,1-6,13-15,19-24,49-51H2,(H,52,65)(H,53,66)(H,54,67)(H,55,68)(H,56,69)(H,57,70)(H,71,72)/t28-,29-,30-,31+,32+,33+/m1/s1

> <INCHI_KEY>
YTIOHQGZCPYGOD-OKYIMTKNSA-N

> <FORMULA>
C48H65N9O19

> <MOLECULAR_WEIGHT>
1072.092

> <EXACT_MASS>
1071.439670909

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
104.51490080087618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido]-3-{[(2S)-2-[(2R)-6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido]-3-{[(2S)-2-{6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido}-3-hydroxypropanoyl]oxy}propanoyl]oxy}propanoic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-6.819925468850482

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
7.874042683916035

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.719157848696041

> <JCHEM_PKA_STRONGEST_BASIC>
11.941803680439515

> <JCHEM_POLAR_SURFACE_AREA>
484.16999999999996

> <JCHEM_REFRACTIVITY>
265.19570000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido]-3-{[(2S)-2-[(2R)-6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido]-3-{[(2S)-2-{6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido}-3-hydroxypropanoyl]oxy}propanoyl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0010009 (Linear trichrysobactin)

     RDKit          3D

141143  0  0  0  0  0  0  0  0999 V2000
   -6.5073    4.3281   -1.1748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2966    2.9443   -1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9384    2.9176   -2.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5678    1.5522   -2.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    0.4825   -1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    0.5086   -0.8185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1060    1.6873    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    2.7736   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691    2.5409   -1.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957    4.0211    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194    4.9863   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662    6.2278    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695    6.6193    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    5.7170    1.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    6.1701    3.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    4.4579    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    3.5932    2.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694   -0.7941   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -0.8637    0.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480   -1.8938   -0.3417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -3.0915   -0.4393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6825   -3.2474    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287   -2.0658    0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -1.4966    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544   -2.2100    0.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169    0.0895    0.6132 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2208    0.5740    1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295    0.7379    2.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    0.7853    3.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    0.5961    4.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    1.0514    5.2327 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3279    2.4291    5.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327    3.2121    5.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -0.0286    5.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214   -0.2087    4.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371    0.6258    3.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -1.4820    4.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9828   -1.3695    4.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7234   -0.2162    3.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545   -0.4431    2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    0.7803    1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3568    0.5712    0.2960 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -2.4631    4.2454 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -3.7753    3.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838   -4.5484    3.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350   -4.2833    4.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -3.3648    4.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -3.7220    4.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384   -5.0166    4.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -5.9383    3.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538   -7.2337    3.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -5.5848    3.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973   -6.5198    3.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046    0.2632   -0.7652 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402   -0.4651   -1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -1.3666   -1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -0.1558   -3.2297 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6680   -0.6103   -4.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874   -2.0493   -3.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289   -2.2808   -4.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -3.7401   -4.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614   -4.0520   -3.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -0.8534   -3.6083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -0.0925   -4.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    1.1038   -4.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -0.6170   -4.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -1.8022   -4.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599   -2.1966   -4.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6154   -1.4537   -5.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627   -0.2541   -5.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9778    0.5312   -6.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    0.1469   -5.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    1.3808   -6.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979   -4.3002   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899   -4.1332   -0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -5.5541   -0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763    4.6357   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4168    4.9357   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2982    2.3385   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0644    2.6394   -2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831    3.5050   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889    3.5247   -3.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484    1.2232   -3.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508    1.6712   -3.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3551   -0.5299   -2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2891    0.4461   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    0.5264   -1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    1.7661    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106    4.6979   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630    6.8906   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    7.6078    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2777    5.5687    3.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915    3.7214    3.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -1.3014   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -3.2987   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206   -4.1330    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665   -3.5310    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505    0.2221    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -0.1780    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    1.5003    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956    0.7779    6.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    2.9083    4.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    2.5877    6.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    2.7268    5.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741   -0.6386    6.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -1.6119    2.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342   -2.2469    4.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934   -1.1166    5.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3135    0.7571    4.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7490   -0.2672    4.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4518   -1.2854    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -0.6364    1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.6971    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4571    0.8688    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4693    0.0198    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653    1.5309   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920   -2.1032    4.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239   -2.3205    4.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253   -2.9378    4.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684   -5.3056    4.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622   -8.0035    3.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -7.5038    3.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    0.9798   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    0.9056   -3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -0.3407   -5.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915    0.0590   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614   -2.6115   -4.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -2.6075   -3.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269   -1.6599   -4.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905   -1.9869   -5.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7826   -3.7860   -4.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936   -4.4267   -5.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -4.9649   -2.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -3.2907   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -1.8135   -3.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -2.4314   -3.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401   -3.1379   -4.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6429   -1.7844   -5.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9296    0.2822   -6.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028    1.9110   -6.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497   -5.9972   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 37 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  0
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 52 53  1  0
 26 54  1  0
 54 55  1  0
 55 56  2  0
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 57 63  1  0
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 64 65  2  0
 64 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 70 72  2  0
 72 73  1  0
 21 74  1  0
 74 75  2  0
 74 76  1  0
 16 10  1  0
 52 46  1  0
 72 66  1  0
  1 77  1  0
  1 78  1  0
  2 79  1  0
  2 80  1  0
  3 81  1  0
  3 82  1  0
  4 83  1  0
  4 84  1  0
  5 85  1  0
  5 86  1  0
  6 87  1  6
  7 88  1  0
 11 89  1  0
 12 90  1  0
 13 91  1  0
 15 92  1  0
 17 93  1  0
 20 94  1  0
 21 95  1  6
 22 96  1  0
 22 97  1  0
 26 98  1  1
 27 99  1  0
 27100  1  0
 31101  1  1
 32102  1  0
 32103  1  0
 33104  1  0
 34105  1  0
 37106  1  6
 38107  1  0
 38108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 41113  1  0
 41114  1  0
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 43117  1  0
 47118  1  0
 48119  1  0
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 51121  1  0
 53122  1  0
 54123  1  0
 57124  1  1
 58125  1  0
 58126  1  0
 59127  1  0
 59128  1  0
 60129  1  0
 60130  1  0
 61131  1  0
 61132  1  0
 62133  1  0
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 67136  1  0
 68137  1  0
 69138  1  0
 71139  1  0
 73140  1  0
 76141  1  0
M  END
Download

PDB for NP0010009 (Linear trichrysobactin)

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  N   UNK     0      -6.507   4.328  -1.175  0.00  0.00           N+0
HETATM    2  C   UNK     0      -6.297   2.944  -1.550  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.938   2.918  -2.255  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.568   1.552  -2.696  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.383   0.483  -1.717  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.186   0.509  -0.819  0.00  0.00           C+0
HETATM    7  N   UNK     0      -3.106   1.687   0.002  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.266   2.774  -0.408  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.669   2.541  -1.535  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.996   4.021   0.195  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.219   4.986  -0.475  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.966   6.228   0.002  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.470   6.619   1.201  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.239   5.717   1.910  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.724   6.170   3.127  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.497   4.458   1.428  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.262   3.593   2.155  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.169  -0.794  -0.108  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.005  -0.864   0.931  0.00  0.00           O+0
HETATM   20  N   UNK     0      -2.448  -1.894  -0.342  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.812  -3.091  -0.439  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.683  -3.247   0.652  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.029  -2.066   0.608  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.149  -1.497   0.696  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.154  -2.210   0.835  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.317   0.090   0.613  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.221   0.574   1.496  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.630   0.738   2.786  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.115   0.785   3.988  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.109   0.596   4.141  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.971   1.051   5.233  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.328   2.429   5.455  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.133   3.212   5.258  0.00  0.00           O+0
HETATM   34  N   UNK     0       1.913  -0.029   5.323  0.00  0.00           N+0
HETATM   35  C   UNK     0       2.821  -0.209   4.197  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.837   0.626   3.320  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.672  -1.482   4.164  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.983  -1.369   4.693  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.723  -0.216   3.900  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.755  -0.443   2.449  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.399   0.780   1.754  0.00  0.00           C+0
HETATM   42  N   UNK     0       6.357   0.571   0.296  0.00  0.00           N+0
HETATM   43  N   UNK     0       2.687  -2.463   4.245  0.00  0.00           N+0
HETATM   44  C   UNK     0       2.446  -3.775   3.887  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.284  -4.548   3.392  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.035  -4.283   4.110  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.029  -3.365   4.387  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.312  -3.722   4.437  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.638  -5.017   4.203  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.631  -5.938   3.926  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.054  -7.234   3.707  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.713  -5.585   3.875  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.697  -6.520   3.600  0.00  0.00           O+0
HETATM   54  N   UNK     0       1.105   0.263  -0.765  0.00  0.00           N+0
HETATM   55  C   UNK     0       1.740  -0.465  -1.784  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.524  -1.367  -1.482  0.00  0.00           O+0
HETATM   57  C   UNK     0       1.448  -0.156  -3.230  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.668  -0.610  -4.004  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.987  -2.049  -3.940  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.329  -2.281  -4.661  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.730  -3.740  -4.556  0.00  0.00           C+0
HETATM   62  N   UNK     0       4.861  -4.052  -3.148  0.00  0.00           N+0
HETATM   63  N   UNK     0       0.239  -0.853  -3.608  0.00  0.00           N+0
HETATM   64  C   UNK     0      -0.708  -0.093  -4.367  0.00  0.00           C+0
HETATM   65  O   UNK     0      -0.437   1.104  -4.740  0.00  0.00           O+0
HETATM   66  C   UNK     0      -2.019  -0.617  -4.748  0.00  0.00           C+0
HETATM   67  C   UNK     0      -2.471  -1.802  -4.238  0.00  0.00           C+0
HETATM   68  C   UNK     0      -3.760  -2.197  -4.522  0.00  0.00           C+0
HETATM   69  C   UNK     0      -4.615  -1.454  -5.295  0.00  0.00           C+0
HETATM   70  C   UNK     0      -4.163  -0.254  -5.811  0.00  0.00           C+0
HETATM   71  O   UNK     0      -4.978   0.531  -6.590  0.00  0.00           O+0
HETATM   72  C   UNK     0      -2.873   0.147  -5.530  0.00  0.00           C+0
HETATM   73  O   UNK     0      -2.460   1.381  -6.079  0.00  0.00           O+0
HETATM   74  C   UNK     0      -2.698  -4.300  -0.262  0.00  0.00           C+0
HETATM   75  O   UNK     0      -3.890  -4.133  -0.021  0.00  0.00           O+0
HETATM   76  O   UNK     0      -2.153  -5.554  -0.371  0.00  0.00           O+0
HETATM   77  H   UNK     0      -5.776   4.636  -0.507  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.417   4.936  -2.022  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.298   2.338  -0.628  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.064   2.639  -2.292  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.283   3.505  -1.656  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.089   3.525  -3.204  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.348   1.223  -3.436  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.651   1.671  -3.362  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.355  -0.530  -2.230  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.289   0.446  -1.029  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.256   0.526  -1.494  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.635   1.766   0.874  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.811   4.698  -1.434  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.363   6.891  -0.596  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.251   7.608   1.541  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.278   5.569   3.691  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.692   3.721   3.037  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.642  -1.301  -1.216  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.279  -3.299  -1.400  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.121  -4.133   0.294  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.167  -3.531   1.600  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.350   0.222   0.931  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.630  -0.178   1.489  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.274   1.500   1.090  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.196   0.778   6.055  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.112   2.908   4.876  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.488   2.588   6.573  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.604   2.727   5.756  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.974  -0.639   6.110  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.909  -1.612   2.973  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.634  -2.247   4.422  0.00  0.00           H+0
HETATM  108  H   UNK     0       5.193  -1.117   5.729  0.00  0.00           H+0
HETATM  109  H   UNK     0       5.314   0.757   4.209  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.749  -0.267   4.292  0.00  0.00           H+0
HETATM  111  H   UNK     0       6.452  -1.285   2.147  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.828  -0.636   1.909  0.00  0.00           H+0
HETATM  113  H   UNK     0       5.830   1.697   1.995  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.457   0.869   2.041  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.469   0.020   0.059  0.00  0.00           H+0
HETATM  116  H   UNK     0       6.165   1.531  -0.115  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.792  -2.103   4.866  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.224  -2.321   4.546  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.025  -2.938   4.647  0.00  0.00           H+0
HETATM  120  H   UNK     0      -2.668  -5.306   4.229  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.462  -8.004   3.506  0.00  0.00           H+0
HETATM  122  H   UNK     0       1.519  -7.504   3.428  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.398   0.980  -1.042  0.00  0.00           H+0
HETATM  124  H   UNK     0       1.362   0.906  -3.360  0.00  0.00           H+0
HETATM  125  H   UNK     0       2.439  -0.341  -5.071  0.00  0.00           H+0
HETATM  126  H   UNK     0       3.491   0.059  -3.693  0.00  0.00           H+0
HETATM  127  H   UNK     0       2.261  -2.611  -4.666  0.00  0.00           H+0
HETATM  128  H   UNK     0       2.884  -2.607  -3.035  0.00  0.00           H+0
HETATM  129  H   UNK     0       5.127  -1.660  -4.226  0.00  0.00           H+0
HETATM  130  H   UNK     0       4.191  -1.987  -5.711  0.00  0.00           H+0
HETATM  131  H   UNK     0       5.783  -3.786  -4.959  0.00  0.00           H+0
HETATM  132  H   UNK     0       4.094  -4.427  -5.106  0.00  0.00           H+0
HETATM  133  H   UNK     0       4.467  -4.965  -2.893  0.00  0.00           H+0
HETATM  134  H   UNK     0       4.612  -3.291  -2.515  0.00  0.00           H+0
HETATM  135  H   UNK     0       0.058  -1.813  -3.366  0.00  0.00           H+0
HETATM  136  H   UNK     0      -1.839  -2.431  -3.600  0.00  0.00           H+0
HETATM  137  H   UNK     0      -4.140  -3.138  -4.111  0.00  0.00           H+0
HETATM  138  H   UNK     0      -5.643  -1.784  -5.507  0.00  0.00           H+0
HETATM  139  H   UNK     0      -5.930   0.282  -6.825  0.00  0.00           H+0
HETATM  140  H   UNK     0      -3.103   1.911  -6.637  0.00  0.00           H+0
HETATM  141  H   UNK     0      -2.150  -5.997  -1.295  0.00  0.00           H+0
CONECT    1    2   77   78                                                  
CONECT    2    1    3   79   80                                             
CONECT    3    2    4   81   82                                             
CONECT    4    3    5   83   84                                             
CONECT    5    4    6   85   86                                             
CONECT    6    5    7   18   87                                             
CONECT    7    6    8   88                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   16                                                  
CONECT   11   10   12   89                                                  
CONECT   12   11   13   90                                                  
CONECT   13   12   14   91                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   92                                                       
CONECT   16   14   17   10                                                  
CONECT   17   16   93                                                       
CONECT   18    6   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   94                                                  
CONECT   21   20   22   74   95                                             
CONECT   22   21   23   96   97                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   54   98                                             
CONECT   27   26   28   99  100                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   34  101                                             
CONECT   32   31   33  102  103                                             
CONECT   33   32  104                                                       
CONECT   34   31   35  105                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   43  106                                             
CONECT   38   37   39  107  108                                             
CONECT   39   38   40  109  110                                             
CONECT   40   39   41  111  112                                             
CONECT   41   40   42  113  114                                             
CONECT   42   41  115  116                                                  
CONECT   43   37   44  117                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   52                                                  
CONECT   47   46   48  118                                                  
CONECT   48   47   49  119                                                  
CONECT   49   48   50  120                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50  121                                                       
CONECT   52   50   53   46                                                  
CONECT   53   52  122                                                       
CONECT   54   26   55  123                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   63  124                                             
CONECT   58   57   59  125  126                                             
CONECT   59   58   60  127  128                                             
CONECT   60   59   61  129  130                                             
CONECT   61   60   62  131  132                                             
CONECT   62   61  133  134                                                  
CONECT   63   57   64  135                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   72                                                  
CONECT   67   66   68  136                                                  
CONECT   68   67   69  137                                                  
CONECT   69   68   70  138                                                  
CONECT   70   69   71   72                                                  
CONECT   71   70  139                                                       
CONECT   72   70   73   66                                                  
CONECT   73   72  140                                                       
CONECT   74   21   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74  141                                                       
CONECT   77    1                                                            
CONECT   78    1                                                            
CONECT   79    2                                                            
CONECT   80    2                                                            
CONECT   81    3                                                            
CONECT   82    3                                                            
CONECT   83    4                                                            
CONECT   84    4                                                            
CONECT   85    5                                                            
CONECT   86    5                                                            
CONECT   87    6                                                            
CONECT   88    7                                                            
CONECT   89   11                                                            
CONECT   90   12                                                            
CONECT   91   13                                                            
CONECT   92   15                                                            
CONECT   93   17                                                            
CONECT   94   20                                                            
CONECT   95   21                                                            
CONECT   96   22                                                            
CONECT   97   22                                                            
CONECT   98   26                                                            
CONECT   99   27                                                            
CONECT  100   27                                                            
CONECT  101   31                                                            
CONECT  102   32                                                            
CONECT  103   32                                                            
CONECT  104   33                                                            
CONECT  105   34                                                            
CONECT  106   37                                                            
CONECT  107   38                                                            
CONECT  108   38                                                            
CONECT  109   39                                                            
CONECT  110   39                                                            
CONECT  111   40                                                            
CONECT  112   40                                                            
CONECT  113   41                                                            
CONECT  114   41                                                            
CONECT  115   42                                                            
CONECT  116   42                                                            
CONECT  117   43                                                            
CONECT  118   47                                                            
CONECT  119   48                                                            
CONECT  120   49                                                            
CONECT  121   51                                                            
CONECT  122   53                                                            
CONECT  123   54                                                            
CONECT  124   57                                                            
CONECT  125   58                                                            
CONECT  126   58                                                            
CONECT  127   59                                                            
CONECT  128   59                                                            
CONECT  129   60                                                            
CONECT  130   60                                                            
CONECT  131   61                                                            
CONECT  132   61                                                            
CONECT  133   62                                                            
CONECT  134   62                                                            
CONECT  135   63                                                            
CONECT  136   67                                                            
CONECT  137   68                                                            
CONECT  138   69                                                            
CONECT  139   71                                                            
CONECT  140   73                                                            
CONECT  141   76                                                            
MASTER        0    0    0    0    0    0    0    0  141    0  286    0
END
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3D PDB for NP0010009 (Linear trichrysobactin)

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SMILES for NP0010009 (Linear trichrysobactin)
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])O[H]
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INCHI for NP0010009 (Linear trichrysobactin)
InChI=1S/C48H65N9O19/c49-19-4-1-13-28(52-40(65)25-10-7-16-34(59)37(25)62)43(68)55-31(22-58)47(73)76-24-33(57-45(70)30(15-3-6-21-51)54-42(67)27-12-9-18-36(61)39(27)64)48(74)75-23-32(46(71)72)56-44(69)29(14-2-5-20-50)53-41(66)26-11-8-17-35(60)38(26)63/h7-12,16-18,28-33,58-64H,1-6,13-15,19-24,49-51H2,(H,52,65)(H,53,66)(H,54,67)(H,55,68)(H,56,69)(H,57,70)(H,71,72)/t28-,29-,30-,31+,32+,33+/m1/s1
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Synonyms
ValueSource
(2S)-2-{[(2R)-6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-{[(2S)-2-{[(2R)-6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-{[(2S)-2-{[(2R)-6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene]amino}-3-hydroxypropanoyl]oxy}propanoyl]oxy}propanoateGenerator
Chemical FormulaC48H65N9O19
Average Mass1072.0920 Da
Monoisotopic Mass1071.43967 Da
IUPAC Name(2S)-2-[(2R)-6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido]-3-{[(2S)-2-[(2R)-6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido]-3-{[(2S)-2-{6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido}-3-hydroxypropanoyl]oxy}propanoyl]oxy}propanoic acid
Traditional Name(2S)-2-[(2R)-6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido]-3-{[(2S)-2-[(2R)-6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido]-3-{[(2S)-2-{6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido}-3-hydroxypropanoyl]oxy}propanoyl]oxy}propanoic acid
CAS Registry NumberNot Available
SMILES
NCCCC[C@@H](NC(=O)C1=C(O)C(O)=CC=C1)C(=O)N[C@@H](CO)C(=O)OC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)C1=C(O)C(O)=CC=C1)C(=O)OC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)C1=C(O)C(O)=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C48H65N9O19/c49-19-4-1-13-28(52-40(65)25-10-7-16-34(59)37(25)62)43(68)55-31(22-58)47(73)76-24-33(57-45(70)30(15-3-6-21-51)54-42(67)27-12-9-18-36(61)39(27)64)48(74)75-23-32(46(71)72)56-44(69)29(14-2-5-20-50)53-41(66)26-11-8-17-35(60)38(26)63/h7-12,16-18,28-33,58-64H,1-6,13-15,19-24,49-51H2,(H,52,65)(H,53,66)(H,54,67)(H,55,68)(H,56,69)(H,57,70)(H,71,72)/t28-,29-,30-,31+,32+,33+/m1/s1
InChI KeyYTIOHQGZCPYGOD-OKYIMTKNSA-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
DickeyaNPAtlas
Dickeya chrysanthemiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentDipeptides  
Alternative Parents
Substituents
  • Alpha-dipeptide
    • 

  • Alpha-amino acid ester
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • N-acyl-alpha-amino acid
    • 

  • Hippuric acid or derivatives
    • 

  • N-acyl-l-alpha-amino acid
    • 

  • Alpha-amino acid amide
    • 

  • Serine or derivatives
    • 

  • Salicylic acid or derivatives
    • 

  • Salicylamide
    • 

  • N-substituted-alpha-amino acid
    • 

  • Alpha-amino acid or derivatives
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Benzamide
    • 

  • Benzoic acid or derivatives
    • 

  • Catechol
    • 

  • Benzoyl
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Beta-hydroxy acid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty amide
    • 

  • Benzenoid
    • 

  • N-acyl-amine
    • 

  • Fatty acyl
    • 

  • Hydroxy acid
    • 

  • Vinylogous acid
    • 

  • Secondary carboxylic acid amide
    • 

  • Amino acid or derivatives
    • 

  • Amino acid
    • 

  • Carboxamide group
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organopnictogen compound
    • 

  • Primary amine
    • 

  • Amine
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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-0.87ALOGPS
logP-6.8ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)2.72ChemAxon
pKa (Strongest Basic)11.94ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area484.17 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity265.2 m³·mol⁻¹ChemAxon
Polarizability104.51 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA017230  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78438335  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53355247  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Sandy M, Butler A: Chrysobactin siderophores produced by Dickeya chrysanthemi EC16. J Nat Prod. 2011 May 27;74(5):1207-12. doi: 10.1021/np200126z. Epub 2011 May 5. [PubMed:21545171  ]