3D structure for 3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3,3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDINE ACETAMIDE (DB08614)

5289460
  -OEChem-10051721243D

56 57  0     1  0  0  0  0  0999 V2000
    6.0630   -0.5178    0.2879 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9854   -0.9006   -2.0789 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503    1.1328   -1.3880 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6541   -0.4906   -0.7402 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516    0.2007    1.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284   -1.5916   -0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147   -1.9437    0.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275    0.9136    0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354   -1.0936    1.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -0.9005    0.7394 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    0.0676    0.5475 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665   -1.0466   -0.5579 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912   -1.3183   -0.6094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287   -2.8353    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274   -1.3973   -0.0031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7469   -3.0148    1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361   -3.9057   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710   -0.4068    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872   -0.3722    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809   -1.0393    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    1.3637   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620   -0.8031    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3631   -0.1675   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169   -0.2605   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516    2.2625    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    1.8087   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128    0.9683   -0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    2.2595   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801    3.1267    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542    3.1208   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    3.9879    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    3.9848    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758   -1.1920   -2.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482   -3.0125    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414   -1.3692   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -0.4392    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3937   -2.2767    2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369   -4.0058    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456   -2.9369    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -4.9071   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -3.7860   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126   -3.8586    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778    0.4371    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790   -1.1351    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959    2.8007   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270    1.3702   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712   -2.0468   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    1.5912   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640    3.1404    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473    3.1167   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648    4.6602    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739    4.6545    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051   -2.2769   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2613   -1.4686   -2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -1.8704   -2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0674   -0.1628   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  2  0  0  0  0
  7 22  2  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 36  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 47  1  0  0  0  0
 13 33  1  0  0  0  0
 13 53  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 24  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 32  2  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08614

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](NC(=O)CN1C(=O)C(NS(=O)(=O)NC)=CC=C1C1=CC=CC=C1)(C(C)C)C(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C20H23F3N4O5S/c1-12(2)17(18(29)20(21,22)23)25-16(28)11-27-15(13-7-5-4-6-8-13)10-9-14(19(27)30)26-33(31,32)24-3/h4-10,12,17,24,26H,11H2,1-3H3,(H,25,28)/t17-/m0/s1

> <INCHI_KEY>
MYFMPKCOIMRDDD-KRWDZBQOSA-N

> <FORMULA>
C20H23F3N4O5S

> <MOLECULAR_WEIGHT>
488.481

> <EXACT_MASS>
488.134125171

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011099597169862028

> <JCHEM_AVERAGE_POLARIZABILITY>
45.148959136556996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[(methylsulfamoyl)amino]-2-oxo-6-phenyl-1,2-dihydropyridin-1-yl}-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]acetamide

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
1.0268580200000004

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.616278598639278

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.969199163742678

> <JCHEM_PKA_STRONGEST_BASIC>
0.22657453389365567

> <JCHEM_POLAR_SURFACE_AREA>
124.67999999999998

> <JCHEM_REFRACTIVITY>
115.90509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-03 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 3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3,3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDINE ACETAMIDE (DB08614)

Structure for 3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3,3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDINE ACETAMIDE (DB08614)