3D structure for (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid (DB06946)

23644579
  -OEChem-10051720533D

23 23  0     1  0  0  0  0  0999 V2000
    4.6134   -0.2538    0.3930 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    1.7426   -0.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664   -1.6913    0.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    1.1431    0.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206   -1.0837    0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077    0.3560   -0.6072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7621   -0.3030    0.4868 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5744    0.1927   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    1.1515    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -0.9169   -0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439   -0.1612    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    1.0007    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -1.0677   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -0.1089    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   -0.1003   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    0.1405    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466    2.0179    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -1.6708   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    1.7454    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505   -1.9314   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    2.1249   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -2.0500    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5783    1.2520    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06946

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](O)(C(O)=O)[C@@]([H])(O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9FO4/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8,11-12H,(H,13,14)/t7-,8-/m0/s1

> <INCHI_KEY>
DWYLYIVEFVSGCP-YUMQZZPRSA-N

> <FORMULA>
C9H9FO4

> <MOLECULAR_WEIGHT>
200.1638

> <EXACT_MASS>
200.048486981

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998145252141843

> <JCHEM_AVERAGE_POLARIZABILITY>
17.61149401782196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.4082026389999999

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.018951538553644

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.270677486624023

> <JCHEM_PKA_STRONGEST_BASIC>
-3.590229370609452

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
44.8827

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e+00 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 (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid (DB06946)

Structure for (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid (DB06946)