3D structure for beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide (DB07083)

25271577
  -OEChem-10051720563D

57 59  0     1  0  0  0  0  0999 V2000
   -0.9135   -0.4937   -0.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370    1.7637   -0.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616    0.6853    0.9883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   -0.2792   -0.2788 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428    2.2296   -0.6026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.0406    1.1505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3018    0.4124    2.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    1.7641    2.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    1.6280    2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588    0.3061    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.9524    0.0904 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7821    0.0458   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709    0.6160    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035   -1.3290    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    0.7080   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7717    0.0388   -1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -2.4309   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176    0.3604   -1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -1.4812    1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431    1.6612    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3434   -0.3050   -2.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -3.6848   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704    0.9657   -1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -2.7352    2.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    2.2665    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -3.8369    1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596    1.9187   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524   -1.7875   -2.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   -1.0416    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067   -0.3171    3.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879    0.4612    2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313    2.5624    2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    1.9968    3.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385    2.5903    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522    1.1844    2.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    1.1667    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -0.1315   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753   -1.2056    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    2.7818   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1847    2.7946   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0051    1.1071   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6715   -0.5210   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241   -2.3348   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -0.3704   -2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -0.6513    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198    1.9415    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1389   -0.0087   -3.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    0.2688   -2.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -4.5433   -0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420    0.6969   -2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039   -2.8533    3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026    3.0037    0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -4.8131    1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6355    2.3894   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038   -2.1087   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9225   -2.3944   -2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064   -1.9947   -3.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 38  1  0  0  0  0
  5 11  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  1  0  0  0  0
 17 43  1  0  0  0  0
 18 23  1  0  0  0  0
 18 44  1  0  0  0  0
 19 24  2  0  0  0  0
 19 45  1  0  0  0  0
 20 25  2  0  0  0  0
 20 46  1  0  0  0  0
 21 28  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 26  2  0  0  0  0
 22 49  1  0  0  0  0
 23 27  2  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07083

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O2/c1-2-15-25-22(27)19-14-9-16-26(19)23(28)21(24)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-21H,2,9,14-16,24H2,1H3,(H,25,27)/t19-,21+/m0/s1

> <INCHI_KEY>
HZKKJPDVZGOOPU-PZJWPPBQSA-N

> <FORMULA>
C23H29N3O2

> <MOLECULAR_WEIGHT>
379.4953

> <EXACT_MASS>
379.225977187

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8209808169737818

> <JCHEM_AVERAGE_POLARIZABILITY>
42.205221973362434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-propylpyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.6086022340000006

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.843712733058155

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.590898240482776

> <JCHEM_PKA_STRONGEST_BASIC>
7.661433437507043

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
110.66090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 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 beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide (DB07083)

Structure for beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide (DB07083)