3D structure for N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHENYL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE (DB08270)

46937137
  -OEChem-10051721173D

62 63  0     1  0  0  0  0  0999 V2000
    7.4605    0.7708   -0.1599 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -4.2856    0.3493 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507   -3.1651    2.1938 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -3.6445    0.9389 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401    1.6277    0.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8816    1.1263    1.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1968   -0.2411   -0.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -0.9132    0.6924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737    2.1114    0.8247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351    5.7628    1.4618 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3749    2.1924   -1.1037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655    0.0972   -0.3307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6776   -0.3977   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043    0.3974   -2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511   -1.9735    0.1497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9678    1.3540    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -1.5692    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4917    0.3087   -3.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1658    1.8648   -2.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742   -3.2744    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -1.2953    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313   -1.4715   -1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    3.3326    1.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   -0.8262    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385   -0.9239    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125   -1.0999   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -0.4404   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244    4.5422    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    0.4025    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140   -0.9110   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785    0.3047   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563    0.7752    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2575   -0.5384   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553    0.3340   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5306   -1.4471   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6480   -0.3749   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6004   -0.0660   -3.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -2.2191   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639   -1.2965    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914    0.9111   -2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428    0.6819   -4.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0612    1.9577   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908    2.3460   -3.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491    2.4357   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458   -0.7273   -3.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    1.8016    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7982   -1.3509    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -1.6738   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974    3.4113    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637    3.2514    2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373   -0.7460    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -1.0067   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    4.6135    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059    4.4420    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    0.8194    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601   -1.5922   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3384    1.4432    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801   -0.9164   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3714    6.5571    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    5.7172    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7502    2.1536   -2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5359    3.0896   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 39  1  0  0  0  0
  9 16  1  0  0  0  0
  9 23  1  0  0  0  0
  9 46  1  0  0  0  0
 10 28  1  0  0  0  0
 10 59  1  0  0  0  0
 10 60  1  0  0  0  0
 11 61  1  0  0  0  0
 11 62  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 45  1  0  0  0  0
 19 42  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 47  1  0  0  0  0
 22 26  2  0  0  0  0
 22 48  1  0  0  0  0
 23 28  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 32  1  0  0  0  0
 29 55  1  0  0  0  0
 30 33  2  0  0  0  0
 30 56  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08270

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H29F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,11-13,26H2,1-2H3,(H,28,30)(H2,27,31,32)/t19-,20-/m0/s1

> <INCHI_KEY>
QPXXBNKMAHUXBB-PMACEKPBSA-N

> <FORMULA>
C22H29F3N4O3S

> <MOLECULAR_WEIGHT>
486.551

> <EXACT_MASS>
486.191246119

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9923366055127396

> <JCHEM_AVERAGE_POLARIZABILITY>
48.335357363628624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-(2-aminoethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4'-sulfamoyl-[1,1'-biphenyl]-4-yl}ethyl]amino}pentanamide

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.4963490536753308

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.10455189141231

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.276082955845613

> <JCHEM_PKA_STRONGEST_BASIC>
9.128481953300955

> <JCHEM_POLAR_SURFACE_AREA>
127.30999999999999

> <JCHEM_REFRACTIVITY>
120.64119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.94e-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 N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHENYL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE (DB08270)

Structure for N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHENYL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE (DB08270)