NP-MRD: Showing NP-Card for Antibiotic BMG 162aF2 (NP0062129)

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Record Information

Version

2.0

Created at

2022-04-28 06:47:30 UTC

Updated at

2022-04-28 06:47:31 UTC

NP-MRD ID

NP0062129

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic BMG 162aF2

Description

ZINC5518736 belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Antibiotic BMG 162aF2 is found in Bacillus laterosporus. Based on a literature review very few articles have been published on ZINC5518736.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208472D          

 28 27  0  0  1  0            999 V2000
   11.6605    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    6.3197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    6.3197    0.0000 O   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
  2  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  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  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
 14 27  1  1  0  0  0
  9 28  1  6  0  0  0
M  END

     RDKit          3D

 65 64  0  0  0  0  0  0  0  0999 V2000
   11.6168   -0.4389    2.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7455    0.0988    2.7979 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6344   -0.4022    2.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7596   -1.7643    1.8814 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4531    0.3443    2.2195 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8283    0.6281    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303   -0.6568    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -0.5148   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    0.4512   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645    0.0238   -0.1330 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7046   -0.0351    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    0.8590   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    0.8990   -1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    1.0445   -2.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    0.7857   -1.9561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    0.6538   -2.3576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8051    1.9024   -2.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -0.3678   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   -1.2972   -1.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634   -0.2952   -1.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312   -1.3245   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050   -1.3318   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8894   -0.0564    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4121   -0.1872    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9592    1.0505    0.6739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3889    0.9468    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1554    0.6391   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6302    0.5893   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9271   -0.4013    0.9428 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4226   -2.5231    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1905   -2.0659    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9954    0.6905    3.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5775    1.0414    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101    1.3799    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517   -1.1314    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0807   -1.4107    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594   -1.5436   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2993   -0.3110   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683    0.6231   -2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742    1.4618   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443   -1.0410   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545   -0.8967    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887    1.8801    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    0.4835    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684    0.3270   -3.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    0.3817   -3.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    2.4858   -1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956    0.4769   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -1.2890    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840   -2.3135   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482   -2.1462    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548   -1.5993   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756    0.1218    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5941    0.7784   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7332   -0.4386   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6340   -1.0160    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7720    1.8574    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5316    0.1835    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7047    1.9442    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8651    1.2765   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8489   -0.4159   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0339    1.6113    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1243    0.2488   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3422    0.0142    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0745   -0.9686    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  2  0
 18 16  1  0
 16 17  1  0
 16 15  1  0
 15 13  1  0
 13 14  2  0
 13 12  1  0
 12 10  1  0
 10 11  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
 29 64  1  0
 29 65  1  0
 28 62  1  0
 28 63  1  0
 27 60  1  0
 27 61  1  0
 26 58  1  0
 26 59  1  0
 25 57  1  0
 24 55  1  0
 24 56  1  0
 23 53  1  0
 23 54  1  0
 22 51  1  0
 22 52  1  0
 21 49  1  0
 21 50  1  0
 20 48  1  0
 16 46  1  6
 17 47  1  0
 15 45  1  0
 12 43  1  0
 12 44  1  0
 10 41  1  6
 11 42  1  0
  9 39  1  0
  9 40  1  0
  8 37  1  0
  8 38  1  0
  7 35  1  0
  7 36  1  0
  6 33  1  0
  6 34  1  0
  5 32  1  0
  4 30  1  0
  4 31  1  0
  2  1  1  0
M  END


  Mrv1652304282208472D          

 28 27  0  0  1  0            999 V2000
   11.6605    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    6.3197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    6.3197    0.0000 O   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
  2  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  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  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
 14 27  1  1  0  0  0
  9 28  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0062129

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCNCCCCNC(=O)[C@@H](O)NC(=O)C[C@H](O)CCCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C17H37N7O4/c18-7-5-9-21-8-3-4-10-22-15(27)16(28)24-14(26)12-13(25)6-1-2-11-23-17(19)20/h13,16,21,25,28H,1-12,18H2,(H,22,27)(H,24,26)(H4,19,20,23)/t13-,16-/m1/s1

> <INCHI_KEY>
GDVNLLJNADMLLR-CZUORRHYSA-N

> <FORMULA>
C17H37N7O4

> <MOLECULAR_WEIGHT>
403.528

> <EXACT_MASS>
403.290702699

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
44.76892256402131

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-N-[(R)-({4-[(3-aminopropyl)amino]butyl}carbamoyl)(hydroxy)methyl]-7-carbamimidamido-3-hydroxyheptanamide

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-4.318995128830842

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
11.460410139614659

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.319589635288532

> <JCHEM_PKA_STRONGEST_BASIC>
12.229785529401736

> <JCHEM_POLAR_SURFACE_AREA>
198.60999999999999

> <JCHEM_REFRACTIVITY>
117.26129999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-N-[(R)-({4-[(3-aminopropyl)amino]butyl}carbamoyl)(hydroxy)methyl]-7-carbamimidamido-3-hydroxyheptanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  N   UNK     0      21.766  14.107   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      23.100  11.797   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      24.434  14.107   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      33.769  11.797   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      35.103  14.107   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      37.770  15.647   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      39.104  13.337   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      45.773  14.107   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      51.107  14.107   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      36.437  11.797   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      31.102  11.797   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   14                                                            
CONECT   28    9                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₃₇N₇O₄

Average Mass

403.5280 Da

Monoisotopic Mass

403.29070 Da

IUPAC Name

(3R)-N-[(R)-({4-[(3-aminopropyl)amino]butyl}carbamoyl)(hydroxy)methyl]-7-carbamimidamido-3-hydroxyheptanamide

Traditional Name

(3R)-N-[(R)-({4-[(3-aminopropyl)amino]butyl}carbamoyl)(hydroxy)methyl]-7-carbamimidamido-3-hydroxyheptanamide

CAS Registry Number

Not Available

SMILES

NCCCNCCCCNC(=O)[C@@H](O)NC(=O)C[C@H](O)CCCCNC(N)=N

InChI Identifier

InChI=1S/C17H37N7O4/c18-7-5-9-21-8-3-4-10-22-15(27)16(28)24-14(26)12-13(25)6-1-2-11-23-17(19)20/h13,16,21,25,28H,1-12,18H2,(H,22,27)(H,24,26)(H4,19,20,23)/t13-,16-/m1/s1

InChI Key

GDVNLLJNADMLLR-CZUORRHYSA-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
Brevibacillus laterosporus	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Fatty amide
Fatty acyl
N-acyl-amine
Carboxamide group
Guanidine
Secondary alcohol
Secondary carboxylic acid amide
Alkanolamine
Secondary aliphatic amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Secondary amine
Alcohol
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Amine
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	-1.5	ALOGPS
logP	-4.3	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.32	ChemAxon
pKa (Strongest Basic)	12.23	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	198.61 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	117.26 m³·mol⁻¹	ChemAxon
Polarizability	44.77 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

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

92267264

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Antibiotic BMG 162aF2 (NP0062129)

MOL for NP0062129 (Antibiotic BMG 162aF2)

3D MOL for NP0062129 (Antibiotic BMG 162aF2)

3D SDF for NP0062129 (Antibiotic BMG 162aF2)

3D-SDF for NP0062129 (Antibiotic BMG 162aF2)

PDB for NP0062129 (Antibiotic BMG 162aF2)

3D PDB for NP0062129 (Antibiotic BMG 162aF2)

SMILES for NP0062129 (Antibiotic BMG 162aF2)

INCHI for NP0062129 (Antibiotic BMG 162aF2)

Structure for NP0062129 (Antibiotic BMG 162aF2)

3D Structure for NP0062129 (Antibiotic BMG 162aF2)