3D structure for (2R)-2-(aminomethyl)-2,4-dihydroxy-5-oxo-3-(2-oxoethyl)-2,5-dihydro-1H-imidazol-3-ium (DB01797)

49866822
  -OEChem-02022012593D

24 24  0     1  0  0  0  0  0999 V2000
   -0.2913   -1.5695   -1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030    2.3939    0.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    2.3272   -0.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -0.4871    0.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268    0.2252   -1.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    0.1570    0.4504 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8608    0.0049   -0.5739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326   -2.6984    0.4241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -0.8334   -0.1561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1888   -1.8160    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053    1.3201    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -0.2292    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    1.3302   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241   -0.1249   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594   -1.2946    1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -2.4531    1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848   -0.3420   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020   -1.2545    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    0.4571    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -0.9281   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522   -2.1505    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328   -3.3249    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176    3.2068    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089   -0.4256   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
DB01797

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IMYOMVNQPPPJHU-ZCFIWIBFSA-O/SDF?record_type=3d

> <SMILES>
NC[C@@]1(O)NC(=O)C(O)=[N+]1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O5/c7-2-6(14)8-4(12)5(13)9(6)1-3(10)11/h14H,1-2,7H2,(H2,8,10,11,12)/p+1/t6-/m1/s1

> <INCHI_KEY>
IMYOMVNQPPPJHU-ZCFIWIBFSA-O

> <FORMULA>
C6H10N3O5

> <MOLECULAR_WEIGHT>
204.1607

> <EXACT_MASS>
204.062045445

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9946857104429747

> <JCHEM_AVERAGE_POLARIZABILITY>
17.487764783229288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(aminomethyl)-3-(carboxymethyl)-2,4-dihydroxy-5-oxo-2,5-dihydro-1H-imidazol-3-ium

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-7.540201109152681

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.2800952523660984

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.235861003001796

> <JCHEM_PKA_STRONGEST_BASIC>
7.24595592237202

> <JCHEM_POLAR_SURFACE_AREA>
135.89

> <JCHEM_REFRACTIVITY>
53.66250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(aminomethyl)-1-(carboxymethyl)-2,5-dihydroxy-4-oxo-3H-imidazol-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (2R)-2-(aminomethyl)-2,4-dihydroxy-5-oxo-3-(2-oxoethyl)-2,5-dihydro-1H-imidazol-3-ium (DB01797)

Structure for (2R)-2-(aminomethyl)-2,4-dihydroxy-5-oxo-3-(2-oxoethyl)-2,5-dihydro-1H-imidazol-3-ium (DB01797)