3D structure for (5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE (DB08607)

9824580
  -OEChem-10051721243D

58 61  0     1  0  0  0  0  0999 V2000
   -5.2926    0.8043   -1.2676 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562   -1.5659    0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -2.7167   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    3.8839   -0.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2562    1.3118    2.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5067    2.0471   -1.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0427    1.7867    0.3126 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178   -2.1430   -0.5382 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4642   -1.4860   -1.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605    0.0164   -1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025    0.5998   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0216   -0.2099    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999   -2.0612    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -3.6227   -0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432    1.9804   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920    0.3516    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324    1.7244    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    2.5394   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780    2.8809   -1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821   -0.5225    1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712    2.3273    1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447   -2.2513    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961   -1.3129    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419   -2.3635   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045   -1.6766    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -0.8082    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9475    0.6545    0.5120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1239   -1.8921   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864   -1.2052    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1339    1.2745    1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040    1.6547   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096   -1.9354   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -1.6511   -2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    0.2310   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    0.4533   -2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -1.0088    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -2.5547    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941   -3.7188   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -4.1280    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -4.1627   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    3.9381   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470    2.7716   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    2.6494   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8214   -0.5909    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7515   -0.1336    2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999   -1.5457    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8659    3.0740    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947    2.8035    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    1.6105    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715    4.1731    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5258   -1.4528    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430   -0.9252    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -2.8163   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -1.6015    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680    1.2625    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008   -1.9972   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -0.7596    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8862    2.2457    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 31  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  1  0  0  0  0
  4 50  1  0  0  0  0
  5 30  2  0  0  0  0
  6 31  2  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 58  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 28  1  0  0  0  0
 24 53  1  0  0  0  0
 25 29  2  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 30  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08607

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CC2=CC=C(OC[C@@]3(C)CCC4=C(C)C(O)=C(C)C(C)=C4O3)C=C2)SC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)/t19-,24-/m1/s1

> <INCHI_KEY>
GXPHKUHSUJUWKP-NTKDMRAZSA-N

> <FORMULA>
C24H27NO5S

> <MOLECULAR_WEIGHT>
441.54

> <EXACT_MASS>
441.160993669

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7090127934573722

> <JCHEM_AVERAGE_POLARIZABILITY>
47.211756115391616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-5-[(4-{[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
5.495204457666666

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.794290516888644

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.613557773657879

> <JCHEM_PKA_STRONGEST_BASIC>
-4.558161720453036

> <JCHEM_POLAR_SURFACE_AREA>
84.85999999999999

> <JCHEM_REFRACTIVITY>
120.99139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-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-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE (DB08607)

Structure for (5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE (DB08607)