3D structure for 2-{[Formyl(Hydroxy)Amino]Methyl}-4-Methylpentanoic Acid (DB03683)

5289415
  -OEChem-10051720203D

28 27  0     1  0  0  0  0  0999 V2000
   -0.1884    2.4911    1.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    1.9397   -0.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -1.3461    1.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -0.7155   -1.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -1.0354    0.3489 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224    0.5526   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534    0.3932    0.2345 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6435   -0.6843   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -0.7817   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -1.1104    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -0.3896   -1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710    1.6653    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034   -0.9788   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600    0.8071   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371    1.4184   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    0.2039    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798   -1.5251   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469   -0.6154   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -1.7126   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -1.4724    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -0.2788    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538   -1.9275    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6176   -1.2698   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039    0.4342   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -0.1150   -2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    3.3248    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230   -1.2041    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398   -2.2988    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 26  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03683

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LFMOJNDZFCHHPV-SSDOTTSWSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](CC(C)C)(CN(O)C=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO4/c1-6(2)3-7(8(11)12)4-9(13)5-10/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t7-/m1/s1

> <INCHI_KEY>
LFMOJNDZFCHHPV-SSDOTTSWSA-N

> <FORMULA>
C8H15NO4

> <MOLECULAR_WEIGHT>
189.209

> <EXACT_MASS>
189.100107973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.029128527433189

> <JCHEM_AVERAGE_POLARIZABILITY>
18.92542752774997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(N-hydroxyformamido)methyl]-4-methylpentanoic acid

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.5756460516666668

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.486336356979463

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.394971231570439

> <JCHEM_PKA_STRONGEST_BASIC>
-5.692564894147443

> <JCHEM_POLAR_SURFACE_AREA>
77.84

> <JCHEM_REFRACTIVITY>
45.7458

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 2-{[Formyl(Hydroxy)Amino]Methyl}-4-Methylpentanoic Acid (DB03683)

Structure for 2-{[Formyl(Hydroxy)Amino]Methyl}-4-Methylpentanoic Acid (DB03683)