NP-MRD: Showing NP-Card for Antibiotic KA 6606IV (NP0062118)

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Record Information

Version

2.0

Created at

2022-04-28 06:46:58 UTC

Updated at

2022-04-28 06:46:59 UTC

NP-MRD ID

NP0062118

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic KA 6606IV

Description

N-({[(1S,2S,3S,4S,6R)-4-amino-3-{[(2R,3S,6R)-3-amino-6-[(1R)-1-aminoethyl]oxan-2-yl]oxy}-2-hydroxy-6-methoxycyclohexyl](methyl)carbamoyl}methyl)carboximidic acid belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines. Antibiotic KA 6606IV is found in Saccharopolyspora hirsuta subsp. kobensis. Based on a literature review very few articles have been published on N-({[(1S,2S,3S,4S,6R)-4-amino-3-{[(2R,3S,6R)-3-amino-6-[(1R)-1-aminoethyl]oxan-2-yl]oxy}-2-hydroxy-6-methoxycyclohexyl](methyl)carbamoyl}methyl)carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208462D          

 29 30  0  0  1  0            999 V2000
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 N   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
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  1  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  1  0  0  0  0
 14 15  2  0  0  0  0
  9 16  1  0  0  0  0
  4 17  1  6  0  0  0
  3 18  1  1  0  0  0
 19 18  1  1  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
 19 24  1  0  0  0  0
 24 25  1  6  0  0  0
 21 26  1  1  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
  2 29  1  1  0  0  0
M  END

     RDKit          3D

 64 65  0  0  0  0  0  0  0  0999 V2000
    3.9099   -2.6143   -1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -2.0821   -1.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023   -2.0066   -0.1063 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5073   -2.9181    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768   -2.4468    0.0008 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1669   -2.3803   -1.4518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714   -1.0581    0.5032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3329   -0.6839   -0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695   -0.3329    0.6393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7295    1.0089    0.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5561    1.4631    1.4177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6701    2.3534    0.8766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1075    3.5876    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4975    1.6481   -0.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097    0.4006    2.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -0.8436    1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133   -1.1505    0.4433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3602   -2.5638    0.3173 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -0.1284    0.0908 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8055    1.1316    0.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -0.6305    0.4476 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2931    0.3570    0.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060    0.9152    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341    0.8341   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    0.4185   -2.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875    1.8449   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347    2.1614   -2.8029 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5533    3.1075   -3.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3560    3.6893   -2.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260   -1.9616   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339   -2.6676   -2.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607   -3.6054   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415   -2.3583    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016   -2.8413    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -3.9261    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199   -3.1315    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442   -3.2157   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8532   -2.4140   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -1.0027    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -0.4294    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    2.1439    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3261    2.7022    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9719    4.2427   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    4.1418    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871    3.3855   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4383    1.4374    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6601    2.2391   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348    0.1823    3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0361    0.8323    2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403   -1.6996    2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6068   -0.8387    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626   -0.8053   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -2.9843    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459   -2.9662   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    0.0571   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031    0.9213    1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -0.8003    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426    0.9934    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    1.9185    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496    0.2080    2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5911    1.4238   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139    2.7485   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    1.6881   -3.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5389    3.3009   -4.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  7 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 21  3  1  0
 17  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  1
  4 34  1  0
  4 35  1  0
  5 36  1  6
  6 37  1  0
  6 38  1  0
  7 39  1  1
  9 40  1  1
 11 41  1  1
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  6
 18 53  1  0
 18 54  1  0
 12 42  1  1
 13 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 19 55  1  6
 20 56  1  0
 21 57  1  1
 23 58  1  0
 23 59  1  0
 23 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
M  END


  Mrv1652304282208462D          

 29 30  0  0  1  0            999 V2000
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 N   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
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  1  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  1  0  0  0  0
 14 15  2  0  0  0  0
  9 16  1  0  0  0  0
  4 17  1  6  0  0  0
  3 18  1  1  0  0  0
 19 18  1  1  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
 19 24  1  0  0  0  0
 24 25  1  6  0  0  0
 21 26  1  1  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
  2 29  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0062118

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@H](N)[C@H](O[C@H]2O[C@H](CC[C@@H]2N)[C@@H](C)N)[C@@H](O)[C@@H]1N(C)C(=O)CNC=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H35N5O6/c1-9(19)12-5-4-10(20)18(28-12)29-17-11(21)6-13(27-3)15(16(17)26)23(2)14(25)7-22-8-24/h8-13,15-18,26H,4-7,19-21H2,1-3H3,(H,22,24)/t9-,10+,11+,12-,13-,15-,16+,17+,18-/m1/s1

> <INCHI_KEY>
VFIPOZSOMJAAJD-ASTLJKTFSA-N

> <FORMULA>
C18H35N5O6

> <MOLECULAR_WEIGHT>
417.507

> <EXACT_MASS>
417.258733867

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.07930923683681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S,2S,3S,4S,6R)-4-amino-3-{[(2R,3S,6R)-3-amino-6-[(1R)-1-aminoethyl]oxan-2-yl]oxy}-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-3.503843259999999

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
13.618577040490727

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.958190271323996

> <JCHEM_PKA_STRONGEST_BASIC>
9.864472485969108

> <JCHEM_POLAR_SURFACE_AREA>
175.39000000000001

> <JCHEM_REFRACTIVITY>
103.12969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S,2S,3S,4S,6R)-4-amino-3-{[(2R,3S,6R)-3-amino-6-[(1R)-1-aminoethyl]oxan-2-yl]oxy}-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide

> <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  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.000  -1.540   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0     -12.003  -3.850   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -5.335  -6.160   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -9.336   0.770   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3   29                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    9                                                            
CONECT   17    4                                                            
CONECT   18    3   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24                                                            
CONECT   26   21   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    2                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
N-({[(1S,2S,3S,4S,6R)-4-amino-3-{[(2R,3S,6R)-3-amino-6-[(1R)-1-aminoethyl]oxan-2-yl]oxy}-2-hydroxy-6-methoxycyclohexyl](methyl)carbamoyl}methyl)carboximidate	Generator

Chemical Formula

C₁₈H₃₅N₅O₆

Average Mass

417.5070 Da

Monoisotopic Mass

417.25873 Da

IUPAC Name

N-[(1S,2S,3S,4S,6R)-4-amino-3-{[(2R,3S,6R)-3-amino-6-[(1R)-1-aminoethyl]oxan-2-yl]oxy}-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide

Traditional Name

N-[(1S,2S,3S,4S,6R)-4-amino-3-{[(2R,3S,6R)-3-amino-6-[(1R)-1-aminoethyl]oxan-2-yl]oxy}-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@H](N)[C@H](O[C@H]2O[C@H](CC[C@@H]2N)[C@@H](C)N)[C@@H](O)[C@@H]1N(C)C(=O)CNC=O

InChI Identifier

InChI=1S/C18H35N5O6/c1-9(19)12-5-4-10(20)18(28-12)29-17-11(21)6-13(27-3)15(16(17)26)23(2)14(25)7-22-8-24/h8-13,15-18,26H,4-7,19-21H2,1-3H3,(H,22,24)/t9-,10+,11+,12-,13-,15-,16+,17+,18-/m1/s1

InChI Key

VFIPOZSOMJAAJD-ASTLJKTFSA-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
Saccharopolyspora hirsuta subsp. kobensis	--	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminocyclitol glycosides

Alternative Parents

Substituents

Amino cyclitol glycoside
N-formyl-alpha amino acid or derivatives
N-formyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Cyclohexylamine
Cyclohexanol
Oxane
Cyclitol or derivatives
Tertiary carboxylic acid amide
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	ALOGPS
logP	-3.5	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.96	ChemAxon
pKa (Strongest Basic)	9.86	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	175.39 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.13 m³·mol⁻¹	ChemAxon
Polarizability	44.08 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

163014133

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Antibiotic KA 6606IV (NP0062118)

MOL for NP0062118 (Antibiotic KA 6606IV)

3D MOL for NP0062118 (Antibiotic KA 6606IV)

3D SDF for NP0062118 (Antibiotic KA 6606IV)

3D-SDF for NP0062118 (Antibiotic KA 6606IV)

PDB for NP0062118 (Antibiotic KA 6606IV)

3D PDB for NP0062118 (Antibiotic KA 6606IV)

SMILES for NP0062118 (Antibiotic KA 6606IV)

INCHI for NP0062118 (Antibiotic KA 6606IV)

Structure for NP0062118 (Antibiotic KA 6606IV)

3D Structure for NP0062118 (Antibiotic KA 6606IV)