3D structure for N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]PYRROLIDIN-2-YL}METHYL)BENZAMIDE (DB07779)

5494422
  -OEChem-10051721083D

54 56  0     1  0  0  0  0  0999 V2000
   -3.2328    0.4788   -2.3572 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378   -0.3087    1.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.8144    1.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -2.0655    0.1775 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -0.6604   -0.7025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3890   -0.4684    2.1101 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184   -2.0593    0.0114 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5144   -3.4055   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -3.6721   -1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531   -3.1391   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775   -0.8798   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931   -1.2045    1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804   -1.4186    1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1174   -0.1122    1.4666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4263    0.7212    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257    0.1827    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    1.5979   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046    0.3240    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501    1.4238   -1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    2.5835    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999    2.2356   -1.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    3.3950    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941    1.4898    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038   -0.7092   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    3.2210   -1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    1.6226    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2924   -0.5764   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8818    0.5895    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -2.0065    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -3.4136   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -4.1829    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670   -4.7294   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945   -3.1068   -2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171   -3.8994    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857   -2.7653   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578    0.0381   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659   -1.0378   -1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965   -2.1304    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -1.8864    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659    0.4871    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -1.1094   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2666    1.4025    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7751    0.0656   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2066   -0.9651    2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8920    0.3799    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963    2.7397    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785    2.0987   -2.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    4.1634    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    2.3077    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872   -1.6449   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    3.8523   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418    2.5305    1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9155   -1.3834   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9630    0.6922    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 41  1  0  0  0  0
  6 14  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  2  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07779

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CC(=O)N1CCC[C@@]1([H])CNC(=O)C1=CC=CC=C1)CC1=C(F)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/t18-,19+/m1/s1

> <INCHI_KEY>
ANQHSFFUNMTTRS-MOPGFXCFSA-N

> <FORMULA>
C22H26FN3O2

> <MOLECULAR_WEIGHT>
383.4591

> <EXACT_MASS>
383.200905296

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9848777273680429

> <JCHEM_AVERAGE_POLARIZABILITY>
40.87182129615503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl}benzamide

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.287151795

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.987204327653888

> <JCHEM_PKA_STRONGEST_BASIC>
8.813764807899823

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
106.84790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-02 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-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]PYRROLIDIN-2-YL}METHYL)BENZAMIDE (DB07779)

Structure for N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]PYRROLIDIN-2-YL}METHYL)BENZAMIDE (DB07779)