NP-MRD: Showing NP-Card for Bacitracin A (NP0338450)

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Record Information

Version

2.0

Created at

2024-09-11 15:32:14 UTC

Updated at

2024-09-11 15:32:14 UTC

NP-MRD ID

NP0338450

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bacitracin A

Description

Bacitracin A belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Bacitracin A is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241221022D          

100103  0  0  1  0            999 V2000
  -11.0448    3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7344    2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7896    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241221022D          

100103  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0338450

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)[C@H](N)C1=NCC(S1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-72-32-48(100-66)63(97)80-43(26-34(4)5)59(93)75-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)76-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-73-39)77-60(94)44(27-38-18-13-12-14-19-38)81-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)74-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,73)(H,71,89)(H,74,90)(H,75,93)(H,76,98)(H,77,94)(H,78,96)(H,79,95)(H,80,97)(H,81,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35?,36?,37?,40-,41+,42+,43-,44+,45-,46-,47+,48?,52-,53-,54-/m0/s1

> <INCHI_KEY>
MNJKVJAYSVAQLU-YOJCIBLDSA-N

> <FORMULA>
C66H103N17O16S

> <MOLECULAR_WEIGHT>
1422.693

> <EXACT_MASS>
1421.748941023

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
148.02208186880637

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(2S)-2-({2-[(1S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}formamido)-4-methylpentanamido]-4-{[(1S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-(butan-2-yl)-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.88

> <JCHEM_LOGP>
-6.889496995283112

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.9395467609061625

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.447141132839682

> <JCHEM_PKA_STRONGEST_BASIC>
9.629845926328917

> <JCHEM_POLAR_SURFACE_AREA>
530.8699999999999

> <JCHEM_REFRACTIVITY>
363.0837000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bacitracin A

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -20.617   6.398   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -20.038   4.971   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.512   4.760   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.566   5.975   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.933   3.333   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0     -18.879   2.118   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0     -16.407   3.121   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0     -15.340   4.231   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0     -13.954   3.558   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.166   2.033   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0     -15.682   1.763   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0     -13.056   0.965   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -13.426  -0.530   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0     -11.577   1.392   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0     -10.467   0.324   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.837  -1.171   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.727  -2.238   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.247  -1.811   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.097  -3.733   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.987   0.752   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.617   2.246   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -7.878  -0.316   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -6.398   0.111   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.028   1.606   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.548   2.033   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.179   3.528   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.288   4.596   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.699   3.955   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.288  -0.957   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.658  -2.452   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      -3.809  -0.530   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -2.699  -1.598   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.069  -3.093   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.548  -3.520   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.959  -4.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.329  -5.655   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.219  -1.171   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.850   0.324   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      -0.110  -2.238   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       1.370  -1.811   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.468  -0.563   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.376   0.680   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.840   0.201   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.409   0.815   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       5.652  -0.093   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       7.061   0.530   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.226   2.061   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.305  -0.379   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.469   1.152   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.878   1.775   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      10.042   3.306   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0      11.121   0.867   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0       9.713   0.244   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      10.957  -0.664   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      10.792  -2.195   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      12.365  -0.041   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.530   1.490   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.938   2.113   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      14.103   3.644   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      15.182   1.205   0.000  0.00  0.00           O+0
HETATM   61  N   UNK     0      13.609  -0.950   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      13.444  -2.481   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      12.036  -3.104   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      14.687  -3.389   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      16.096  -2.766   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      17.340  -3.674   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      18.805  -3.202   0.000  0.00  0.00           C+0
HETATM   68  N   UNK     0      19.708  -4.450   0.000  0.00  0.00           N+0
HETATM   69  C   UNK     0      18.799  -5.694   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0      17.336  -5.214   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0      14.523  -4.920   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0      13.114  -5.543   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      12.950  -7.074   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      11.871  -4.635   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      11.706  -6.166   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0      10.462  -5.258   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0       9.219  -4.349   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       9.383  -2.818   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       7.810  -4.972   0.000  0.00  0.00           C+0
HETATM   80  N   UNK     0       6.567  -4.064   0.000  0.00  0.00           N+0
HETATM   81  C   UNK     0       5.158  -4.687   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0       4.993  -6.218   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0       3.915  -3.779   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       3.750  -5.310   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       2.341  -5.932   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       2.177  -7.464   0.000  0.00  0.00           C+0
HETATM   87  N   UNK     0       0.768  -8.087   0.000  0.00  0.00           N+0
HETATM   88  N   UNK     0       2.506  -4.401   0.000  0.00  0.00           N+0
HETATM   89  C   UNK     0       1.262  -3.493   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      -0.132  -4.146   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0       7.645  -6.503   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       6.237  -7.126   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       8.889  -7.412   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       8.724  -8.943   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      11.495  -7.810   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      10.161  -8.580   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      10.161 -10.120   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      11.495 -10.890   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      12.829 -10.120   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      12.829  -8.580   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   32   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   89                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   48   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   56   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   71                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   70                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   66                                                       
CONECT   71   64   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   76                                                  
CONECT   75   74   95                                                       
CONECT   76   74   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80   91                                                  
CONECT   80   79   81                                                       
CONECT   81   80   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   84   88                                                  
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86                                                            
CONECT   88   83   89                                                       
CONECT   89   88   40   90                                                  
CONECT   90   89                                                            
CONECT   91   79   92   93                                                  
CONECT   92   91                                                            
CONECT   93   91   94                                                       
CONECT   94   93                                                            
CONECT   95   96  100   75                                                  
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99   95                                                       
MASTER        0    0    0    0    0    0    0    0  100    0  206    0
END

View in JSmol

Synonyms

Value	Source
1,4,7,10,13,16,19-Heptaazacyclopentacosane, cyclic peptide deriv.	HMDB
1-[N-[[2-(1-Amino-2-methylbutyl)-4,5-dihydro-4-thiazolyl]carbonyl]-L-leucine]-bacitracin F	HMDB
Bacitracin a (8ci)	HMDB
Bacitracin a1 (9ci)	HMDB
Bacitracin a2a	HMDB
(4R)-4-{[(2S)-2-[({2-[(1S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}(hydroxy)methylidene)amino]-1-hydroxy-4-methylpentylidene]amino}-4-{[(1S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-(butan-2-yl)-6-(carboxymethyl)-2,5,8,11,14,17,20-heptahydroxy-3-[(C-hydroxycarbonimidoyl)methyl]-9-[(1H-imidazol-5-yl)methyl]-1,4,7,10,13,16,19-heptaazacyclopentacosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}butanoate	Generator

Chemical Formula

C₆₆H₁₀₃N₁₇O₁₆S

Average Mass

1422.6930 Da

Monoisotopic Mass

1421.74894 Da

IUPAC Name

(4R)-4-[(2S)-2-({2-[(1S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}formamido)-4-methylpentanamido]-4-{[(1S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-(butan-2-yl)-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid

Traditional Name

bacitracin A

CAS Registry Number

Not Available

SMILES

CCC(C)[C@H](N)C1=NCC(S1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)C(C)CC

InChI Identifier

InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-72-32-48(100-66)63(97)80-43(26-34(4)5)59(93)75-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)76-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-73-39)77-60(94)44(27-38-18-13-12-14-19-38)81-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)74-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,73)(H,71,89)(H,74,90)(H,75,93)(H,76,98)(H,77,94)(H,78,96)(H,79,95)(H,80,97)(H,81,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35?,36?,37?,40-,41+,42+,43-,44+,45-,46-,47+,48?,52-,53-,54-/m0/s1

InChI Key

MNJKVJAYSVAQLU-YOJCIBLDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Cyclic alpha peptide
Glutamic acid or derivatives
Leucine or derivatives
Isoleucine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Thiazolecarboxamide
Fatty amide
N-acyl-amine
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Fatty acyl
Heteroaromatic compound
Imidazole
Azole
Thiazole
Meta-thiazoline
Primary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Lactam
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Amine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-2.9	ALOGPS
logP	-6.9	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	9.63	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	530.87 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	363.08 m³·mol⁻¹	ChemAxon
Polarizability	148.02 Å³	ChemAxon
Number of Rings	4	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

HMDB0039305

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018855

KNApSAcK ID

Not Available

Chemspider ID

388635

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439542

PDB ID

Not Available

ChEBI ID

28669

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Bacitracin A (NP0338450)

MOL for NP0338450 (Bacitracin A)

3D MOL for NP0338450 (Bacitracin A)

3D SDF for NP0338450 (Bacitracin A)

3D-SDF for NP0338450 (Bacitracin A)

PDB for NP0338450 (Bacitracin A)

3D PDB for NP0338450 (Bacitracin A)

SMILES for NP0338450 (Bacitracin A)

INCHI for NP0338450 (Bacitracin A)

Structure for NP0338450 (Bacitracin A)

3D Structure for NP0338450 (Bacitracin A)