NP-MRD: Showing NP-Card for Nocardimicin U (NP0341985)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-11-27 08:49:36 UTC

Updated at

2026-02-07 04:00:51 UTC

NP-MRD ID

NP0341985

Natural Product DOI

https://doi.org/10.57994/3476

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nocardimicin U

Description

Nocardimicin U was first documented in 2025 (PMID: 39705533). Based on a literature review very few articles have been published on Nocardimicin U.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02242308592D          

 56 58  0  0  1  0            999 V2000
    1.6427  -10.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398  -10.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704  -10.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040   -9.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -9.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434   -8.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860   -7.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -6.8025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945   -6.1159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3712   -6.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -6.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820   -6.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -7.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -7.7532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -8.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -9.1792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -8.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -7.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -5.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -4.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690   -3.9505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2923   -3.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497   -4.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730   -4.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304   -5.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8537   -5.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3111   -5.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344   -5.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5918   -6.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4151   -6.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8725   -7.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958   -7.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1532   -7.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7873   -8.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -3.2639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1883   -3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775   -2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201   -1.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860   -1.0985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7786   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708    0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323   -0.4679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -1.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -2.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838   -5.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -7.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677   -8.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906   -9.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676  -10.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340  -11.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034  -11.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063  -11.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  6  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
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 39 46  1  0  0  0  0
 46 47  2  0  0  0  0
 37 48  2  0  0  0  0
 19 49  2  0  0  0  0
  7 50  2  0  0  0  0
  6 51  2  0  0  0  0
 51 52  1  0  0  0  0
  4 52  1  0  0  0  0
  3 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
  2 56  1  0  0  0  0
M  END


  Mrv2104 02242308592D          

 56 58  0  0  1  0            999 V2000
    1.6427  -10.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398  -10.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704  -10.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040   -9.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -9.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434   -8.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860   -7.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -6.8025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945   -6.1159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3712   -6.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -6.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820   -6.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -7.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -7.7532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -8.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -9.1792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -8.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -7.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -5.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -4.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690   -3.9505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2923   -3.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497   -4.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730   -4.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304   -5.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8537   -5.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3111   -5.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344   -5.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5918   -6.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4151   -6.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8725   -7.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958   -7.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1532   -7.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7873   -8.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -3.2639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1883   -3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775   -2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201   -1.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860   -1.0985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7786   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708    0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323   -0.4679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -1.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -2.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838   -5.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -7.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677   -8.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906   -9.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676  -10.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340  -11.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034  -11.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063  -11.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  6  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
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 39 46  1  0  0  0  0
 46 47  2  0  0  0  0
 37 48  2  0  0  0  0
 19 49  2  0  0  0  0
  7 50  2  0  0  0  0
  6 51  2  0  0  0  0
 51 52  1  0  0  0  0
  4 52  1  0  0  0  0
  3 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
  2 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0341985

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)N(O)CCCC[C@H](NC(=O)C1=COC(=N1)C1=C(O)C=CC=C1)C(=O)O[C@@H](CCCCCCCCCCCCC)[C@@H](C)C(=O)N[C@@H]1CCCCN(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H61N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-24-35(29(2)36(48)41-31-21-17-19-26-45(53)39(31)50)55-40(51)32(22-16-18-25-44(52)28-46)42-37(49)33-27-54-38(43-33)30-20-14-15-23-34(30)47/h14-15,20,23,27-29,31-32,35,47,52-53H,3-13,16-19,21-22,24-26H2,1-2H3,(H,41,48)(H,42,49)/t29-,31-,32+,35+/m1/s1

> <INCHI_KEY>
LRZINBCJAUNNRS-OLGPXMAFSA-N

> <FORMULA>
C40H61N5O10

> <MOLECULAR_WEIGHT>
771.953

> <EXACT_MASS>
771.441843184

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
85.85213573781729

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-1-{[(3R)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1-methylpentadecan-2-yl (2S)-6-(N-hydroxyformamido)-2-{[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]formamido}hexanoate

> <JCHEM_LOGP>
6.3821418619999974

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.421525156524865

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9287641637837005

> <JCHEM_PKA_STRONGEST_BASIC>
-1.388217501035845

> <JCHEM_POLAR_SURFACE_AREA>
211.83999999999997

> <JCHEM_REFRACTIVITY>
214.9173

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-1-{[(3R)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1-methylpentadecan-2-yl (2S)-6-(N-hydroxyformamido)-2-{[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]formamido}hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-23         0                                  
HETATM    1  O   UNK     0       3.066 -19.189   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.368 -20.013   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.731 -19.298   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.794 -17.759   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.586 -16.804   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.121 -15.360   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.267 -14.078   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.950 -12.698   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.096 -11.416   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.560 -11.515   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.877 -12.895   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.340 -12.994   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.343 -14.374   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.880 -14.473   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.563 -15.853   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      -1.709 -17.135   0.000  0.00  0.00           H+0
HETATM   17  O   UNK     0      -4.100 -15.952   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.734 -13.191   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.780 -10.036   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.926  -8.755   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.609  -7.374   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.146  -7.276   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.999  -8.557   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.536  -8.459   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.390  -9.740   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.927  -9.642   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.781 -10.923   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.318 -10.825   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.171 -12.107   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.708 -12.008   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.562 -13.290   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.099 -13.191   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.953 -14.473   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.270 -15.853   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.755  -6.093   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.218  -6.191   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.438  -4.712   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       3.584  -3.431   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       4.267  -2.051   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.320  -0.836   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.679   0.661   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.073   1.315   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.454   0.632   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       6.780  -0.873   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0       8.278  -1.232   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.807  -2.067   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.460  -3.462   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.975  -4.614   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       6.316  -9.938   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.730 -14.177   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.660 -15.423   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.076 -16.905   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.033 -20.121   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.970 -21.660   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.606 -22.375   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.305 -21.552   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   56                                                  
CONECT    3    2    4   53                                                  
CONECT    4    3    5   52                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   51                                                  
CONECT    7    6    8   50                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14                                                            
CONECT   19    9   20   49                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   35                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   21   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   48                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   39   47                                                  
CONECT   47   46                                                            
CONECT   48   37                                                            
CONECT   49   19                                                            
CONECT   50    7                                                            
CONECT   51    6   52                                                       
CONECT   52   51    4                                                       
CONECT   53    3   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55    2                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₁N₅O₁₀

Average Mass

771.9530 Da

Monoisotopic Mass

771.44184 Da

IUPAC Name

(1R,2S)-1-{[(3R)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1-methylpentadecan-2-yl (2S)-6-(N-hydroxyformamido)-2-{[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]formamido}hexanoate

Traditional Name

(1R,2S)-1-{[(3R)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1-methylpentadecan-2-yl (2S)-6-(N-hydroxyformamido)-2-{[2-(2-hydroxyphenyl)-1,3-oxazol-4-yl]formamido}hexanoate

CAS Registry Number

Not Available

SMILES

[H]C(=O)N(O)CCCC[C@H](NC(=O)C1=COC(=N1)C1=C(O)C=CC=C1)C(=O)O[C@@H](CCCCCCCCCCCCC)[C@@H](C)C(=O)N[C@@H]1CCCCN(O)C1=O

InChI Identifier

InChI=1S/C40H61N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-24-35(29(2)36(48)41-31-21-17-19-26-45(53)39(31)50)55-40(51)32(22-16-18-25-44(52)28-46)42-37(49)33-27-54-38(43-33)30-20-14-15-23-34(30)47/h14-15,20,23,27-29,31-32,35,47,52-53H,3-13,16-19,21-22,24-26H2,1-2H3,(H,41,48)(H,42,49)/t29-,31-,32+,35+/m1/s1

InChI Key

LRZINBCJAUNNRS-OLGPXMAFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	Ocean University of China	Suling Xu	2024-11-27	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	[email protected]	Ocean University of China	Suling Xu	2024-11-27	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	Ocean University of China	Suling Xu	2024-11-27	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	[email protected]	Ocean University of China	Suling Xu	2024-11-27	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	Ocean University of China	Suling Xu	2024-11-27	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	Ocean University of China	Suling Xu	2024-11-27	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nocardia sp		Not Available
Talaromyces sp		Not Available

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	6.38	ChemAxon
pKa (Strongest Acidic)	7.93	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	211.84 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	214.92 m³·mol⁻¹	ChemAxon
Polarizability	85.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nocardimicin U (NP0341985)

MOL for NP0341985 (Nocardimicin U)

3D MOL for NP0341985 (Nocardimicin U)

3D SDF for NP0341985 (Nocardimicin U)

3D-SDF for NP0341985 (Nocardimicin U)

PDB for NP0341985 (Nocardimicin U)

3D PDB for NP0341985 (Nocardimicin U)

SMILES for NP0341985 (Nocardimicin U)

INCHI for NP0341985 (Nocardimicin U)

Structure for NP0341985 (Nocardimicin U)

3D Structure for NP0341985 (Nocardimicin U)