3D structure for N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE (DB07520)

11840930
  -OEChem-10051721043D

58 60  0     1  0  0  0  0  0999 V2000
   -2.4213    0.5291   -1.1823 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -4.0340    1.3189 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -2.5250    2.6561 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -2.8924    2.6116 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -1.4670   -2.5152 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    2.3408    1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021    1.9736   -1.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -0.0912   -2.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2206   -1.4657    0.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    2.4034    0.2714 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298    4.4270   -1.7514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -0.4680    1.2984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803   -0.1361   -0.9403 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678    3.7705    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    4.2022    1.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    4.1193    1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989    4.7525   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    1.7906    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    0.3475    0.3140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6027   -0.0966    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -1.7650    0.7390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7798    0.4824    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399   -1.6256   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074   -0.0398    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987   -2.0588   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494   -1.6845   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -2.8072    1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835   -0.8095    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -2.4862   -1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209   -0.7360   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -2.4127   -2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244   -1.5376   -1.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416    3.4599    2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    5.1876    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    5.0490    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626    3.3158    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812    4.7428   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    5.7780   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    1.8821   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159    0.2722   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546    5.1109   -2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    4.5156   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765   -1.1822    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496    0.2419    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157   -0.5839    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995   -2.1377    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501    0.2121    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918    1.5715    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039   -2.0711   -1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -1.9771    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7987    0.3560    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6956    0.2661   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9756   -1.7840   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5700   -3.1458   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -0.1846    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559   -3.1737   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275   -0.0571   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716   -3.0369   -2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  1  0  0  0  0
  5 32  1  0  0  0  0
  6 18  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 39  1  0  0  0  0
 11 17  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 45  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  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
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 57  1  0  0  0  0
 31 32  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07520

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CS(=O)(=O)N1CCOCC1)(N[C@@]([H])(C1=CC=C(F)C=C1)C(F)(F)F)C(=O)NC1(CN)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/t15-,16-/m0/s1

> <INCHI_KEY>
BJIKKEHGGYGGIX-HOTGVXAUSA-N

> <FORMULA>
C19H26F4N4O4S

> <MOLECULAR_WEIGHT>
482.493

> <EXACT_MASS>
482.16108885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9940161010375784

> <JCHEM_AVERAGE_POLARIZABILITY>
42.96596643726535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[1-(aminomethyl)cyclopropyl]-3-(morpholine-4-sulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanamide

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.06244881666666655

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.941596114844376

> <JCHEM_PKA_STRONGEST_BASIC>
9.219927768771626

> <JCHEM_POLAR_SURFACE_AREA>
113.75999999999999

> <JCHEM_REFRACTIVITY>
107.33169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-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 N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE (DB07520)

Structure for N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE (DB07520)