3D structure for [(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid (DB06998)

24860533
  -OEChem-10051720543D

37 38  0     1  0  0  0  0  0999 V2000
   -1.0594   -3.4261   -0.2685 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331   -3.1546   -0.7103 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0978    1.4159   -0.7726 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009    2.8706   -1.0632 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015   -2.0545   -0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    1.8324    0.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577   -0.3276   -0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911    0.2559    1.6811 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5714   -0.2628    0.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492    0.1664   -0.6746 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049   -0.3766   -0.5673 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2381   -0.7367    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323   -0.8691   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -0.6826    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    1.4486   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948    0.5311    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804   -0.1302   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -1.7878    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735    0.6398    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678   -1.6793   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100   -0.4654    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.0571    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4565    2.9505    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6217    3.8992   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550   -0.8072   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121   -0.0670    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377   -1.7155    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    1.3902    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197    0.5602   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -1.1513   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913    2.6320   -0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434    3.4580    0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7173   -1.1810   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4479    3.3982   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0064    4.2315    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233    4.7764   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    0.2965    2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 13  2  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  1  0  0  0  0
  7 33  1  0  0  0  0
  8 22  1  0  0  0  0
  8 37  1  0  0  0  0
  9 22  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 22  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06998

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CC2=C(Br)C(Br)=C(O)C(OCC)=C2)SC(=S)N(CC(O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H13Br2NO5S2/c1-2-22-7-3-6(10(15)11(16)12(7)20)4-8-13(21)17(5-9(18)19)14(23)24-8/h3,8,20H,2,4-5H2,1H3,(H,18,19)/t8-/m1/s1

> <INCHI_KEY>
ABQHPGHMYXJJIV-MRVPVSSYSA-N

> <FORMULA>
C14H13Br2NO5S2

> <MOLECULAR_WEIGHT>
499.195

> <EXACT_MASS>
496.860189205

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1035801519337376

> <JCHEM_AVERAGE_POLARIZABILITY>
40.05550260578175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5R)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.9719319366666657

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.937215996157101

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.298943232210397

> <JCHEM_PKA_STRONGEST_BASIC>
-4.915018263342197

> <JCHEM_POLAR_SURFACE_AREA>
87.07000000000001

> <JCHEM_REFRACTIVITY>
102.06299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.71e-03 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 [(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid (DB06998)

Structure for [(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid (DB06998)