NP-MRD: Showing NP-Card for Catenulobactin A (NP0018600)

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Record Information

Version

2.0

Created at

2021-01-06 03:16:10 UTC

Updated at

2021-07-15 17:28:39 UTC

NP-MRD ID

NP0018600

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Catenulobactin A

Provided By

NPAtlas

Description

Catenulobactin A is found in Catenuloplanes. Based on a literature review very few articles have been published on (2R)-5-[(4S,5S)-4-{[hydroxy(2-hydroxyphenyl)methylidene]amino}-5-methyl-3-oxo-1,2-oxazolidin-2-yl]-2-({hydroxy[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)pentanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104363D          

 70 73  0  0  0  0            999 V2000
    4.0019   -3.3559    2.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566   -1.8761    2.1334 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1942   -0.6664   -1.3495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9933   -1.1062   -2.2182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0033   -0.0760   -2.1862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -0.3147   -2.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 70  1  0  0  0  0
M  END

     RDKit          3D

 70 73  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242104363D          

 70 73  0  0  0  0            999 V2000
    4.0019   -3.3559    2.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566   -1.8761    2.1334 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3145   -1.7362    1.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209   -0.7688    0.9545 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586    0.0710    0.9006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1760   -0.4367    0.0783 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1942   -0.6664   -1.3495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9933   -1.1062   -2.2182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0033   -0.0760   -2.1862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -0.3147   -2.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   -1.4769   -1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108    0.8636   -2.0214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6625    0.3754   -2.1187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1769    0.1919   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5485   -0.3050   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3230   -0.5744   -1.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6078   -1.0382   -1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1864   -1.2597   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4622   -1.0103    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1399   -0.5320    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4525   -0.2960    1.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302    0.5360    0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151    1.4276   -0.5953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9014    2.7953   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254   -1.1652   -3.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4068   -4.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -2.0813   -3.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -0.7785    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -0.4524   -1.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734   -1.2464    0.9840 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2226   -0.1114    1.3719 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163   -0.2570    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0658   -1.3803    0.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6365    0.7283    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9831    0.4442    1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9561    1.3696    1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6435    2.6142    2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3190    2.9156    2.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    2.0012    2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    2.3694    2.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -3.5159    3.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -3.8930    2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940   -3.6512    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -1.3480    3.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874    1.0937    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    0.2488    1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674    0.3776    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.3184    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -1.5556   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557    0.2467   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -2.1119   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    0.9031   -2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321    1.5934   -2.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8570   -0.3930   -2.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2018   -1.2436   -2.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2132   -1.6301   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8889   -1.1731    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5337    0.0351    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3081    1.3593   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8083    2.7851   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390    3.1401    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134    3.5255   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117   -2.9966   -3.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9569   -2.0266    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213    0.7124    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2570   -0.5536    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9980    1.0881    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4452    3.3210    2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065    3.9053    2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434    3.2795    2.6058 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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 30  2  1  0  0  0  0
 39 34  1  0  0  0  0
 23 12  1  0  0  0  0
 20 15  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  1  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 51  1  1  0  0  0
  9 52  1  0  0  0  0
 12 53  1  6  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 21 58  1  0  0  0  0
 23 59  1  1  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 27 63  1  0  0  0  0
 30 64  1  6  0  0  0
 31 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
 38 69  1  0  0  0  0
 40 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018600

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)[C@@]1([H])N=C(O[C@]1([H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])N1O[C@@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)C2=C([H])C([H])=C([H])C([H])=C2O[H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N4O9/c1-14-21(30-25(39-14)17-9-4-6-12-20(17)33)24(35)28-18(27(37)38)10-7-13-31-26(36)22(15(2)40-31)29-23(34)16-8-3-5-11-19(16)32/h3-6,8-9,11-12,14-15,18,21-22,32-33H,7,10,13H2,1-2H3,(H,28,35)(H,29,34)(H,37,38)/t14-,15+,18-,21+,22+/m1/s1

> <INCHI_KEY>
HPKUVOXMUWHGDT-XNTGDEFBSA-N

> <FORMULA>
C27H30N4O9

> <MOLECULAR_WEIGHT>
554.556

> <EXACT_MASS>
554.201278562

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.6698534390962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-5-[(4S,5S)-4-(2-hydroxybenzamido)-5-methyl-3-oxo-1,2-oxazolidin-2-yl]-2-{[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido}pentanoic acid

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.894387541666667

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.179271468496234

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3853118022193525

> <JCHEM_PKA_STRONGEST_BASIC>
0.08530624840273926

> <JCHEM_POLAR_SURFACE_AREA>
187.09

> <JCHEM_REFRACTIVITY>
138.9159

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5-[(4S,5S)-4-(2-hydroxybenzamido)-5-methyl-3-oxo-1,2-oxazolidin-2-yl]-2-{[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido}pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 73  0  0  0  0  0  0  0  0999 V2000
    4.0019   -3.3559    2.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566   -1.8761    2.1334 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3145   -1.7362    1.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209   -0.7688    0.9545 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586    0.0710    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -0.4367    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -0.6664   -1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933   -1.1062   -2.2182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0033   -0.0760   -2.1862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -0.3147   -2.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   -1.4769   -1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108    0.8636   -2.0214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6625    0.3754   -2.1187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1769    0.1919   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5485   -0.3050   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3230   -0.5744   -1.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6078   -1.0382   -1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1864   -1.2597   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4622   -1.0103    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1399   -0.5320    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4525   -0.2960    1.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302    0.5360    0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151    1.4276   -0.5953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9014    2.7953   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254   -1.1652   -3.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4068   -4.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -2.0813   -3.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -0.7785    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -0.4524   -1.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734   -1.2464    0.9840 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2226   -0.1114    1.3719 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163   -0.2570    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0658   -1.3803    0.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6365    0.7283    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9831    0.4442    1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9561    1.3696    1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6435    2.6142    2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3190    2.9156    2.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    2.0012    2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    2.3694    2.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -3.5159    3.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -3.8930    2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940   -3.6512    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -1.3480    3.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874    1.0937    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    0.2488    1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674    0.3776    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.3184    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -1.5556   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557    0.2467   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -2.1119   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    0.9031   -2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321    1.5934   -2.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8570   -0.3930   -2.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2018   -1.2436   -2.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2132   -1.6301   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8889   -1.1731    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5337    0.0351    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3081    1.3593   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8083    2.7851   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390    3.1401    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134    3.5255   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117   -2.9966   -3.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9569   -2.0266    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213    0.7124    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2570   -0.5536    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9980    1.0881    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4452    3.3210    2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065    3.9053    2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434    3.2795    2.6058 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
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 40 70  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       4.002  -3.356   2.264  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.657  -1.876   2.133  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.314  -1.736   1.878  0.00  0.00           O+0
HETATM    4  N   UNK     0       2.121  -0.769   0.955  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.959   0.071   0.901  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.176  -0.437   0.078  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.194  -0.666  -1.349  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.993  -1.106  -2.218  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.003  -0.076  -2.186  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.389  -0.315  -2.051  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.826  -1.477  -1.962  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.311   0.864  -2.021  0.00  0.00           C+0
HETATM   13  N   UNK     0      -5.662   0.375  -2.119  0.00  0.00           N+0
HETATM   14  C   UNK     0      -6.177   0.192  -0.918  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.548  -0.305  -0.786  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.323  -0.574  -1.912  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.608  -1.038  -1.880  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.186  -1.260  -0.634  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.462  -1.010   0.499  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.140  -0.532   0.443  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.452  -0.296   1.609  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.230   0.536   0.019  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.315   1.428  -0.595  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.901   2.795  -0.618  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.425  -1.165  -3.620  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.837  -0.407  -4.517  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.567  -2.081  -3.902  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.289  -0.779   0.093  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.299  -0.452  -1.115  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.373  -1.246   0.984  0.00  0.00           C+0
HETATM   31  N   UNK     0       5.223  -0.111   1.372  0.00  0.00           N+0
HETATM   32  C   UNK     0       6.616  -0.257   1.224  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.066  -1.380   0.778  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.636   0.728   1.520  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.983   0.444   1.304  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.956   1.370   1.560  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.643   2.614   2.040  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.319   2.916   2.262  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.312   2.001   2.012  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.001   2.369   2.255  0.00  0.00           O+0
HETATM   41  H   UNK     0       4.607  -3.516   3.151  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.044  -3.893   2.405  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.494  -3.651   1.320  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.854  -1.348   3.098  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.287   1.094   0.563  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.659   0.249   1.973  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.967   0.378   0.077  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.647  -1.318   0.552  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.905  -1.556  -1.416  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.656   0.247  -1.761  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.337  -2.112  -1.995  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.663   0.903  -2.275  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.032   1.593  -2.780  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.857  -0.393  -2.894  0.00  0.00           H+0
HETATM   55  H   UNK     0     -10.202  -1.244  -2.760  0.00  0.00           H+0
HETATM   56  H   UNK     0     -11.213  -1.630  -0.611  0.00  0.00           H+0
HETATM   57  H   UNK     0      -9.889  -1.173   1.485  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.534   0.035   1.692  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.308   1.359  -0.133  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.808   2.785  -1.260  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.239   3.140   0.393  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.213   3.526  -1.091  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.612  -2.997  -3.465  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.957  -2.027   0.463  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.721   0.712   1.722  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.257  -0.554   0.918  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.998   1.088   1.372  0.00  0.00           H+0
HETATM   68  H   UNK     0      10.445   3.321   2.229  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.107   3.905   2.644  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.743   3.280   2.606  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   30   44                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6   45   46                                             
CONECT    6    5    7   47   48                                             
CONECT    7    6    8   49   50                                             
CONECT    8    7    9   25   51                                             
CONECT    9    8   10   52                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   23   53                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   54                                                  
CONECT   17   16   18   55                                                  
CONECT   18   17   19   56                                                  
CONECT   19   18   20   57                                                  
CONECT   20   19   21   15                                                  
CONECT   21   20   58                                                       
CONECT   22   14   23                                                       
CONECT   23   22   24   12   59                                             
CONECT   24   23   60   61   62                                             
CONECT   25    8   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   63                                                       
CONECT   28    4   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31    2   64                                             
CONECT   31   30   32   65                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36   66                                                  
CONECT   36   35   37   67                                                  
CONECT   37   36   38   68                                                  
CONECT   38   37   39   69                                                  
CONECT   39   38   40   34                                                  
CONECT   40   39   70                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53   12                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   21                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   27                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   35                                                            
CONECT   67   36                                                            
CONECT   68   37                                                            
CONECT   69   38                                                            
CONECT   70   40                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  146    0
END

RDKit          3D

70 73  0  0  0  0  0  0  0  0999 V2000
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 20 15  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  1
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  1
  9 52  1  0
 12 53  1  6
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 21 58  1  0
 23 59  1  1
 24 60  1  0
 24 61  1  0
 24 62  1  0
 27 63  1  0
 30 64  1  6
 31 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  0
 40 70  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-5-[(4S,5S)-4-{[hydroxy(2-hydroxyphenyl)methylidene]amino}-5-methyl-3-oxo-1,2-oxazolidin-2-yl]-2-({hydroxy[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)pentanoate	Generator

Chemical Formula

C₂₇H₃₀N₄O₉

Average Mass

554.5560 Da

Monoisotopic Mass

554.20128 Da

IUPAC Name

(2R)-5-[(4S,5S)-4-(2-hydroxybenzamido)-5-methyl-3-oxo-1,2-oxazolidin-2-yl]-2-{[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido}pentanoic acid

Traditional Name

(2R)-5-[(4S,5S)-4-(2-hydroxybenzamido)-5-methyl-3-oxo-1,2-oxazolidin-2-yl]-2-{[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido}pentanoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1ON(CCC[C@@H](NC(=O)[C@H]2N=C(O[C@@H]2C)C2=CC=CC=C2O)C(O)=O)C(=O)[C@H]1NC(=O)C1=CC=CC=C1O

InChI Identifier

InChI=1S/C27H30N4O9/c1-14-21(30-25(39-14)17-9-4-6-12-20(17)33)24(35)28-18(27(37)38)10-7-13-31-26(36)22(15(2)40-31)29-23(34)16-8-3-5-11-19(16)32/h3-6,8-9,11-12,14-15,18,21-22,32-33H,7,10,13H2,1-2H3,(H,28,35)(H,29,34)(H,37,38)/t14-,15+,18-,21+,22+/m1/s1

InChI Key

HPKUVOXMUWHGDT-XNTGDEFBSA-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
Catenuloplanes	NPAtlas	30130105

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	1.94	ALOGPS
logP	2.89	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	0.085	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	187.09 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	138.92 m³·mol⁻¹	ChemAxon
Polarizability	56.67 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA022813

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439142

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590146

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Catenulobactin A (NP0018600)

MOL for NP0018600 (Catenulobactin A)

3D MOL for NP0018600 (Catenulobactin A)

3D SDF for NP0018600 (Catenulobactin A)

3D-SDF for NP0018600 (Catenulobactin A)

PDB for NP0018600 (Catenulobactin A)

3D PDB for NP0018600 (Catenulobactin A)

SMILES for NP0018600 (Catenulobactin A)

INCHI for NP0018600 (Catenulobactin A)

Structure for NP0018600 (Catenulobactin A)

3D Structure for NP0018600 (Catenulobactin A)