NP-MRD: Showing NP-Card for Ornibactin C6 (NP0013993)

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Record Information

Version

2.0

Created at

2021-01-05 23:15:42 UTC

Updated at

2021-07-15 17:16:03 UTC

NP-MRD ID

NP0013993

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ornibactin C6

Provided By

NPAtlas

Description

Ornibactin C6 is found in Pseudomonas. Based on a literature review very few articles have been published on Ornibactin C6.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106593D          

101100  0  0  0  0            999 V2000
   11.1302    4.0921   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6834    2.8778    0.1444 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8572    1.7022   -0.7519 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7464    0.9633   -1.3008 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1697   -0.0157   -2.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3307    1.3868   -1.4036 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7081    1.5491   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4455    2.6458    0.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4648    0.3558    0.6855 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1995    0.4848    2.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2968   -0.9020   -0.0020 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9026   -1.3100   -0.1934 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8826   -0.3817   -0.7889 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5958   -1.1096   -0.7797 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5422   -2.2512   -1.5968 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.3445   -0.4447   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    0.8111   -0.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -1.2574   -0.2679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -0.7929    0.1149 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.3000   -0.7435   -1.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438   -1.3274    0.7293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7620   -0.6897    1.1930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4176    0.6454    1.6898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9154    1.7270    0.8151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9826    2.4766    0.0229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7823    3.2550    0.9079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920    4.5566    1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6172    1.8999    1.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9469   -1.1429    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0731   -2.4729    0.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1544   -1.2976   -0.6212 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0523   -0.5101   -1.5012 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.7595   -1.6763    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9284   -2.2528   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8544    0.5785   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1412   -0.1275   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751   -1.6734    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -3.1660   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -2.0924   -2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -2.3002   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662    0.2637   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4122   -2.3648   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328   -4.0834   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3505   -4.6112    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2175    1.3391    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3560    3.2332   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0627    5.1303    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8660   -2.2226   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7455   -1.6413    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0186   -1.1461   -1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2701   -4.0360    2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END

     RDKit          3D

101100  0  0  0  0  0  0  0  0999 V2000
   11.1302    4.0921   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042106593D          

101100  0  0  0  0            999 V2000
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 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 19 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  2 53  1  0  0  0  0
  2 54  1  0  0  0  0
  3 55  1  0  0  0  0
  3 56  1  0  0  0  0
  4 57  1  1  0  0  0
  5 58  1  0  0  0  0
  6 59  1  0  0  0  0
  6 60  1  0  0  0  0
 10 61  1  0  0  0  0
 11 62  1  0  0  0  0
 11 63  1  0  0  0  0
 12 64  1  0  0  0  0
 12 65  1  0  0  0  0
 13 66  1  0  0  0  0
 13 67  1  0  0  0  0
 14 68  1  1  0  0  0
 15 69  1  0  0  0  0
 15 70  1  0  0  0  0
 18 71  1  0  0  0  0
 19 72  1  1  0  0  0
 22 73  1  0  0  0  0
 23 74  1  6  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 25 77  1  0  0  0  0
 28 78  1  0  0  0  0
 29 79  1  1  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 87  1  0  0  0  0
 39 88  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
 41 91  1  0  0  0  0
 41 92  1  0  0  0  0
 42 93  1  0  0  0  0
 42 94  1  0  0  0  0
 43 95  1  0  0  0  0
 43 96  1  0  0  0  0
 44 97  1  0  0  0  0
 44 98  1  0  0  0  0
 45 99  1  1  0  0  0
 46100  1  0  0  0  0
 49101  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013993

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H52N8O13/c1-2-7-17(39)14-21(40)36(49)13-5-8-18(30)24(42)34-22(23(41)28(46)47)27(45)33-20(15-37)26(44)32-19(9-6-12-35(48)16-38)25(43)31-11-4-3-10-29/h16-20,22-23,37,39,41,48-49H,2-15,29-30H2,1H3,(H,31,43)(H,32,44)(H,33,45)(H,34,42)(H,46,47)/t17-,18-,19-,20-,22+,23+/m0/s1

> <INCHI_KEY>
ZQCAUNGVEIYRKP-UHFFFAOYSA-N

> <FORMULA>
C28H52N8O13

> <MOLECULAR_WEIGHT>
708.767

> <EXACT_MASS>
708.365383766

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
72.39896783435091

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-3-[2-amino-5-(N,3-dihydroxyhexanamido)pentanamido]-3-{[(1S)-1-({1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-2-hydroxypropanoic acid

> <ALOGPS_LOGP>
-3.07

> <JCHEM_LOGP>
-8.92260428224744

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.254457570095342

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.173799693296561

> <JCHEM_PKA_STRONGEST_BASIC>
9.926585133139563

> <JCHEM_POLAR_SURFACE_AREA>
347.50999999999993

> <JCHEM_REFRACTIVITY>
168.77960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-3-[2-amino-5-(N,3-dihydroxyhexanamido)pentanamido]-3-{[(1S)-1-({1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-2-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101100  0  0  0  0  0  0  0  0999 V2000
   11.1302    4.0921   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6834    2.8778    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8572    1.7022   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7464    0.9633   -1.3008 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1697   -0.0157   -2.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3307    1.3868   -1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7081    1.5491   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4455    2.6458    0.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4648    0.3558    0.6855 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1995    0.4848    2.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2968   -0.9020   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9026   -1.3100   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8826   -0.3817   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -1.1096   -0.7797 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5422   -2.2512   -1.5968 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445   -0.4447   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    0.8111   -0.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -1.2574   -0.2679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -0.7929    0.1149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2123   -1.5587   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -2.3062   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -1.4754   -0.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573   -2.1917   -0.5832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8013   -3.6038   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732   -3.8141    1.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   -1.3689   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000   -0.7435   -1.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438   -1.3274    0.7293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7620   -0.6897    1.1930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4176    0.6454    1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9154    1.7270    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9826    2.4766    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7823    3.2550    0.9079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920    4.5566    1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9354    2.9342    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6172    1.8999    1.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9469   -1.1429    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0731   -2.4729    0.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0021   -0.5473   -0.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1544   -1.2976   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0523   -0.5101   -1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5280    0.7904   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4535    1.4694   -1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6296    0.7068   -2.2589 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -1.0511    1.6600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3533   -0.5523    2.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -2.5313    1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948   -3.0949    2.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -3.3013    1.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8730    4.9494   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1625    4.3997   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0493    3.8518   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0795    2.5876    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7003    3.1695    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5405    2.0209   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5822    0.9520   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6031    0.1084   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0118   -0.4115   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2829    2.3591   -1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7488    0.6866   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6162   -0.2364    2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7595   -1.6763    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8354   -0.9846   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4863   -1.6813    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9284   -2.2528   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8544    0.5785   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1412   -0.1275   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751   -1.6734    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -3.1660   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -2.0924   -2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -2.3002   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662    0.2637   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -0.7605    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122   -2.3648   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328   -4.0834   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823   -4.1431   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505   -4.6112    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308   -1.8638    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8975   -1.2614    2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917    1.0361    2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067    0.4619    2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175    1.3391    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341    2.4709    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4760    1.9053   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3560    3.2332   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0627    5.1303    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4144    3.7434    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0265    0.4501   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8660   -2.2226   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7455   -1.6413    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0186   -1.1461   -1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7134   -0.4706   -2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9755    0.6779    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6352    1.4644   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9044    1.6428   -2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7264    2.4567   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2717    1.1894   -2.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0605    0.2819   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762   -0.5775    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -0.9099    3.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -4.0360    2.3340 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 29 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 19 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 47 49  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  1
  5 58  1  0
  6 59  1  0
  6 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  1
 15 69  1  0
 15 70  1  0
 18 71  1  0
 19 72  1  1
 22 73  1  0
 23 74  1  6
 24 75  1  0
 24 76  1  0
 25 77  1  0
 28 78  1  0
 29 79  1  1
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 34 86  1  0
 35 87  1  0
 39 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  0
 43 96  1  0
 44 97  1  0
 44 98  1  0
 45 99  1  1
 46100  1  0
 49101  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      11.130   4.092  -0.540  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.683   2.878   0.144  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.857   1.702  -0.752  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.746   0.963  -1.301  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.170  -0.016  -2.214  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.331   1.387  -1.404  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.708   1.549  -0.037  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.445   2.646   0.426  0.00  0.00           O+0
HETATM    9  N   UNK     0       8.465   0.356   0.686  0.00  0.00           N+0
HETATM   10  O   UNK     0       8.200   0.485   2.013  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.297  -0.902  -0.002  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.903  -1.310  -0.193  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.883  -0.382  -0.789  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.596  -1.110  -0.780  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.542  -2.251  -1.597  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.345  -0.445  -0.499  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.184   0.811  -0.410  0.00  0.00           O+0
HETATM   18  N   UNK     0       2.182  -1.257  -0.268  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.891  -0.793   0.115  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.212  -1.559  -0.544  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.185  -2.306  -1.510  0.00  0.00           O+0
HETATM   22  N   UNK     0      -1.515  -1.475  -0.133  0.00  0.00           N+0
HETATM   23  C   UNK     0      -2.657  -2.192  -0.583  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.801  -3.604  -0.107  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.873  -3.814   1.239  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.898  -1.369  -0.489  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.300  -0.744  -1.477  0.00  0.00           O+0
HETATM   28  N   UNK     0      -4.544  -1.327   0.729  0.00  0.00           N+0
HETATM   29  C   UNK     0      -5.762  -0.690   1.193  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.418   0.645   1.690  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.915   1.727   0.815  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.983   2.477   0.023  0.00  0.00           C+0
HETATM   33  N   UNK     0      -6.782   3.255   0.908  0.00  0.00           N+0
HETATM   34  O   UNK     0      -6.292   4.557   1.110  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.935   2.934   1.586  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.617   1.900   1.648  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.947  -1.143   0.557  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.073  -2.473   0.620  0.00  0.00           O+0
HETATM   39  N   UNK     0      -8.002  -0.547  -0.120  0.00  0.00           N+0
HETATM   40  C   UNK     0      -9.154  -1.298  -0.621  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.052  -0.510  -1.501  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.528   0.790  -0.957  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.454   1.469  -1.956  0.00  0.00           C+0
HETATM   44  N   UNK     0     -12.630   0.707  -2.259  0.00  0.00           N+0
HETATM   45  C   UNK     0       0.815  -1.051   1.660  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.353  -0.552   2.184  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.907  -2.531   1.918  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.095  -3.095   2.393  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.015  -3.301   1.667  0.00  0.00           O+0
HETATM   50  H   UNK     0      11.873   4.949  -0.464  0.00  0.00           H+0
HETATM   51  H   UNK     0      10.162   4.400  -0.165  0.00  0.00           H+0
HETATM   52  H   UNK     0      11.049   3.852  -1.632  0.00  0.00           H+0
HETATM   53  H   UNK     0      11.079   2.588   1.038  0.00  0.00           H+0
HETATM   54  H   UNK     0      12.700   3.170   0.541  0.00  0.00           H+0
HETATM   55  H   UNK     0      12.540   2.021  -1.625  0.00  0.00           H+0
HETATM   56  H   UNK     0      12.582   0.952  -0.224  0.00  0.00           H+0
HETATM   57  H   UNK     0      10.603   0.108  -0.321  0.00  0.00           H+0
HETATM   58  H   UNK     0      12.012  -0.412  -1.956  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.283   2.359  -1.977  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.749   0.687  -2.028  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.616  -0.236   2.357  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.759  -1.676   0.700  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.835  -0.985  -0.949  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.486  -1.681   0.788  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.928  -2.253  -0.850  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.854   0.579  -0.210  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.141  -0.128  -1.862  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.775  -1.673   0.359  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.382  -3.166  -1.110  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.881  -2.092  -2.400  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.311  -2.300  -0.411  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.766   0.264  -0.024  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.760  -0.761   0.644  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.412  -2.365  -1.716  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.633  -4.083  -0.682  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.882  -4.143  -0.494  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.350  -4.611   1.468  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.031  -1.864   1.526  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.898  -1.261   2.278  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.192   1.036   2.433  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.507   0.462   2.408  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.218   1.339   0.052  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.334   2.471   1.423  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.476   1.905  -0.747  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.356   3.233  -0.577  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.063   5.130   1.314  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.414   3.743   2.244  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.027   0.450  -0.309  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.866  -2.223  -1.113  0.00  0.00           H+0
HETATM   90  H   UNK     0      -9.745  -1.641   0.291  0.00  0.00           H+0
HETATM   91  H   UNK     0     -11.019  -1.146  -1.588  0.00  0.00           H+0
HETATM   92  H   UNK     0      -9.713  -0.471  -2.576  0.00  0.00           H+0
HETATM   93  H   UNK     0     -10.976   0.678   0.011  0.00  0.00           H+0
HETATM   94  H   UNK     0      -9.635   1.464  -0.877  0.00  0.00           H+0
HETATM   95  H   UNK     0     -10.904   1.643  -2.923  0.00  0.00           H+0
HETATM   96  H   UNK     0     -11.726   2.457  -1.562  0.00  0.00           H+0
HETATM   97  H   UNK     0     -13.272   1.189  -2.900  0.00  0.00           H+0
HETATM   98  H   UNK     0     -13.060   0.282  -1.414  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.676  -0.578   2.103  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.533  -0.910   3.075  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.270  -4.036   2.334  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3   53   54                                             
CONECT    3    2    4   55   56                                             
CONECT    4    3    5    6   57                                             
CONECT    5    4   58                                                       
CONECT    6    4    7   59   60                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9   61                                                       
CONECT   11    9   12   62   63                                             
CONECT   12   11   13   64   65                                             
CONECT   13   12   14   66   67                                             
CONECT   14   13   15   16   68                                             
CONECT   15   14   69   70                                                  
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   71                                                  
CONECT   19   18   20   45   72                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   73                                                  
CONECT   23   22   24   26   74                                             
CONECT   24   23   25   75   76                                             
CONECT   25   24   77                                                       
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   78                                                  
CONECT   29   28   30   37   79                                             
CONECT   30   29   31   80   81                                             
CONECT   31   30   32   82   83                                             
CONECT   32   31   33   84   85                                             
CONECT   33   32   34   35                                                  
CONECT   34   33   86                                                       
CONECT   35   33   36   87                                                  
CONECT   36   35                                                            
CONECT   37   29   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   88                                                  
CONECT   40   39   41   89   90                                             
CONECT   41   40   42   91   92                                             
CONECT   42   41   43   93   94                                             
CONECT   43   42   44   95   96                                             
CONECT   44   43   97   98                                                  
CONECT   45   19   46   47   99                                             
CONECT   46   45  100                                                       
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47  101                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    6                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   46                                                            
CONECT  101   49                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  200    0
END

RDKit          3D

101100  0  0  0  0  0  0  0  0999 V2000
   11.1302    4.0921   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6834    2.8778    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8572    1.7022   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7464    0.9633   -1.3008 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1697   -0.0157   -2.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3307    1.3868   -1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7081    1.5491   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4455    2.6458    0.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4648    0.3558    0.6855 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1995    0.4848    2.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2968   -0.9020   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9026   -1.3100   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8826   -0.3817   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -1.1096   -0.7797 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5422   -2.2512   -1.5968 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445   -0.4447   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    0.8111   -0.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -1.2574   -0.2679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -0.7929    0.1149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2123   -1.5587   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -2.3062   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -1.4754   -0.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573   -2.1917   -0.5832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8013   -3.6038   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732   -3.8141    1.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   -1.3689   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000   -0.7435   -1.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438   -1.3274    0.7293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7620   -0.6897    1.1930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4176    0.6454    1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9154    1.7270    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9826    2.4766    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7823    3.2550    0.9079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920    4.5566    1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9354    2.9342    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6172    1.8999    1.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9469   -1.1429    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0731   -2.4729    0.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0021   -0.5473   -0.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1544   -1.2976   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0523   -0.5101   -1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5280    0.7904   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4535    1.4694   -1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6296    0.7068   -2.2589 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -1.0511    1.6600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3533   -0.5523    2.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -2.5313    1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948   -3.0949    2.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -3.3013    1.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8730    4.9494   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1625    4.3997   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0493    3.8518   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0795    2.5876    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7003    3.1695    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5405    2.0209   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5822    0.9520   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6031    0.1084   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0118   -0.4115   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2829    2.3591   -1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7488    0.6866   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6162   -0.2364    2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7595   -1.6763    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8354   -0.9846   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4863   -1.6813    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9284   -2.2528   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8544    0.5785   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1412   -0.1275   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751   -1.6734    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -3.1660   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -2.0924   -2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -2.3002   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662    0.2637   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -0.7605    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122   -2.3648   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328   -4.0834   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823   -4.1431   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505   -4.6112    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308   -1.8638    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8975   -1.2614    2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917    1.0361    2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067    0.4619    2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175    1.3391    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341    2.4709    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4760    1.9053   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3560    3.2332   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0627    5.1303    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4144    3.7434    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0265    0.4501   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8660   -2.2226   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7455   -1.6413    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0186   -1.1461   -1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7134   -0.4706   -2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9755    0.6779    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6352    1.4644   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9044    1.6428   -2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7264    2.4567   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2717    1.1894   -2.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0605    0.2819   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762   -0.5775    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -0.9099    3.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -4.0360    2.3340 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
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 49101  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-{[2-amino-5-(N,3-dihydroxyhexanamido)-1-hydroxypentylidene]amino}-3-{[1-({1-[(4-aminobutyl)-C-hydroxycarbonimidoyl]-4-(N-hydroxyformamido)butyl}-C-hydroxycarbonimidoyl)-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-hydroxypropanoate	Generator

Chemical Formula

C₂₈H₅₂N₈O₁₃

Average Mass

708.7670 Da

Monoisotopic Mass

708.36538 Da

IUPAC Name

(2R,3R)-3-[2-amino-5-(N,3-dihydroxyhexanamido)pentanamido]-3-{[(1S)-1-({1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-2-hydroxypropanoic acid

Traditional Name

(2R,3R)-3-[2-amino-5-(N,3-dihydroxyhexanamido)pentanamido]-3-{[(1S)-1-({1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-2-hydroxypropanoic acid

CAS Registry Number

Not Available

SMILES

CCCC(O)CC(=O)N(O)CCCC(N)C(=O)NC(C(O)C(O)=O)C(=O)NC(CO)C(=O)NC(CCCN(O)C=O)C(=O)NCCCCN

InChI Identifier

InChI=1S/C28H52N8O13/c1-2-7-17(39)14-21(40)36(49)13-5-8-18(30)24(42)34-22(23(41)28(46)47)27(45)33-20(15-37)26(44)32-19(9-6-12-35(48)16-38)25(43)31-11-4-3-10-29/h16-20,22-23,37,39,41,48-49H,2-15,29-30H2,1H3,(H,31,43)(H,32,44)(H,33,45)(H,34,42)(H,46,47)

InChI Key

ZQCAUNGVEIYRKP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pseudomonas	NPAtlas	25855820

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3.1	ALOGPS
logP	-8.9	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	9.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	347.51 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	168.78 m³·mol⁻¹	ChemAxon
Polarizability	72.4 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA002700

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444769

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

133053447

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ornibactin C6 (NP0013993)

MOL for NP0013993 (Ornibactin C6)

3D MOL for NP0013993 (Ornibactin C6)

3D SDF for NP0013993 (Ornibactin C6)

3D-SDF for NP0013993 (Ornibactin C6)

PDB for NP0013993 (Ornibactin C6)

3D PDB for NP0013993 (Ornibactin C6)

SMILES for NP0013993 (Ornibactin C6)

INCHI for NP0013993 (Ornibactin C6)

Structure for NP0013993 (Ornibactin C6)

3D Structure for NP0013993 (Ornibactin C6)