3D structure for (2r)-2-{[Formyl(Hydroxy)Amino]Methyl}Hexanoic Acid (DB02625)

5287843
  -OEChem-10051719593D

28 27  0     1  0  0  0  0  0999 V2000
    0.3142    0.8684    1.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560    2.0838   -0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057   -1.8761    1.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    0.7855   -0.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843   -0.8583    0.0796 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938   -0.2921   -0.2765 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2675   -0.1323   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544    0.2806   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549   -0.6657   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921   -0.7501    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    1.0105    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7004   -0.3376    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -0.1165    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   -1.0832    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -1.0747   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408    0.6234   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    1.2534   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060    0.4217   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    0.1034   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -1.6068   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928   -0.8666    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   -1.7273   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -1.0859    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477   -0.2458   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931    0.6233    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9863   -0.4190    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254    1.7170    2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128   -2.6536    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  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  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02625

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO4/c1-2-3-4-7(8(11)12)5-9(13)6-10/h6-7,13H,2-5H2,1H3,(H,11,12)/t7-/m1/s1

> <INCHI_KEY>
NOSUUIPGNMAALM-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>
-1.0291205029171442

> <JCHEM_AVERAGE_POLARIZABILITY>
19.276402497137322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.7331956203333332

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.486439421935586

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.395105189855505

> <JCHEM_PKA_STRONGEST_BASIC>
-5.692522751185649

> <JCHEM_POLAR_SURFACE_AREA>
77.84

> <JCHEM_REFRACTIVITY>
45.7982

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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-{[Formyl(Hydroxy)Amino]Methyl}Hexanoic Acid (DB02625)

Structure for (2r)-2-{[Formyl(Hydroxy)Amino]Methyl}Hexanoic Acid (DB02625)