3D structure for VLX-1570 (DB16030)

71523377
  -OEChem-12152013023D

51 53  0     0  0  0  0  0  0999 V2000
   -7.6971    1.0057    0.6079 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1179   -0.4815   -1.4705 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -2.9043    1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    1.7757   -0.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8185    0.1128   -2.8612 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.5464    0.9810   -1.8219 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901    1.6924    1.5792 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2217    1.3264    0.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049    0.9349   -0.6090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4312    0.4065   -1.8065 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0963    1.0422    0.6332 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9121    1.2188   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832    0.5560    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034   -0.4302   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248   -0.9368    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092   -1.3282    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -1.8185    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -1.5507    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -1.8029    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    1.8158   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244   -0.8814    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066   -1.4536    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    2.8613    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038   -0.5593   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194   -0.3823    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850   -0.5658    1.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -2.1927   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8438    0.0781   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730   -0.0501    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9250    0.0716    1.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2009   -1.8607   -1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5044    0.3935    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137   -0.7894   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919    3.7155    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005    0.8870   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    2.3027   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271    1.0251    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    0.7723    1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187   -0.4208   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -0.7761   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816   -2.6349    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304   -2.4753    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851    2.9198    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0703   -0.8135   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805    0.1787    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459   -0.8101    2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035   -3.0302   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4395    0.3175    2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220   -2.4359   -2.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    4.4778    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    3.6995    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 17  2  0  0  0  0
  4 20  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
 22 27  1  0  0  0  0
 23 34  2  0  0  0  0
 23 43  1  0  0  0  0
 24 28  1  0  0  0  0
 24 44  1  0  0  0  0
 25 29  1  0  0  0  0
 25 45  1  0  0  0  0
 26 30  2  0  0  0  0
 26 46  1  0  0  0  0
 27 31  2  0  0  0  0
 27 47  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  2  0  0  0  0
 30 32  1  0  0  0  0
 30 48  1  0  0  0  0
 31 33  1  0  0  0  0
 31 49  1  0  0  0  0
 34 50  1  0  0  0  0
 34 51  1  0  0  0  0
M  CHG  4   5  -1   7  -1  10   1  11   1
M  END
> <DATABASE_ID>
DB16030

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[O-][N+](=O)C1=CC(\C=C2/CN(CC\C(=C/C3=CC(=C(F)C=C3)[N+]([O-])=O)C2=O)C(=O)C=C)=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C23H17F2N3O6/c1-2-22(29)26-8-7-16(9-14-3-5-18(24)20(11-14)27(31)32)23(30)17(13-26)10-15-4-6-19(25)21(12-15)28(33)34/h2-6,9-12H,1,7-8,13H2/b16-9+,17-10+

> <INCHI_KEY>
SCKXBVLYWLLALY-CZCYGEDCSA-N

> <FORMULA>
C23H17F2N3O6

> <MOLECULAR_WEIGHT>
469.401

> <EXACT_MASS>
469.108541605

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.7595370468479305e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
43.444635532025195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,5E)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]-1-(prop-2-enoyl)azepan-4-one

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
4.719246826333334

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2396118632202832

> <JCHEM_POLAR_SURFACE_AREA>
123.66

> <JCHEM_REFRACTIVITY>
119.50399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for VLX-1570 (DB16030)

Structure for VLX-1570 (DB16030)