3D structure for 2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione (DB08739)

25102845
  -OEChem-10051721263D

50 53  0     1  0  0  0  0  0999 V2000
    2.7138    4.0705   -0.1281 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    2.6877    1.4777 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -0.0813    1.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   -1.4330   -0.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -0.0950   -2.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872   -1.2389    2.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015    0.7282   -0.2975 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425   -0.9694    0.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561   -0.7702   -0.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.5607   -0.6198 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6559    1.9800   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620    2.7685    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050    2.1038    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -0.1871    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792   -1.7516    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4067   -1.1400   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4486   -2.6831    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7267   -1.8605   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726   -0.2841   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    0.0982   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692   -1.0928   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -0.3124   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6086   -0.8795    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065   -0.1226   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900   -0.4655    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2983    0.3135   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0595   -0.3902    1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961    0.3972   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2777    0.0489    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    0.0116   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    2.0620   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305    2.3529   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    2.1049    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866    2.5652   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8953   -2.2826    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -1.0566    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5402   -0.1777   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149   -1.7597   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -3.5850    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587   -2.9888    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5206   -1.1322   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0324   -2.4701   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411    0.9202   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681    0.4481    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -1.4605   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -1.9095    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3895    0.5819   -2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9688   -0.6575    2.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3555    0.7357   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1476    0.1237    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4 19  2  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08739

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CC(F)(F)CN1C(=O)CCN1C(=O)C2=C(C=CC=C2)C1=O)C(=O)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21F2N3O4/c21-20(22)11-15(19(29)23-8-3-4-9-23)25(12-20)16(26)7-10-24-17(27)13-5-1-2-6-14(13)18(24)28/h1-2,5-6,15H,3-4,7-12H2/t15-/m0/s1

> <INCHI_KEY>
ZSXNPAWXICXNGZ-HNNXBMFYSA-N

> <FORMULA>
C20H21F2N3O4

> <MOLECULAR_WEIGHT>
405.3952

> <EXACT_MASS>
405.150012585

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.72612736506952e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.67120450573236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[(2S)-4,4-difluoro-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
0.8080721386666675

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.503706331485137

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2107882351766994

> <JCHEM_POLAR_SURFACE_AREA>
78.0

> <JCHEM_REFRACTIVITY>
98.7484

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-01 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 2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione (DB08739)

Structure for 2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione (DB08739)