3D structure for N-{(2S)-3-[(1R)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-L-phenylalanine (DB08506)

10601417
  -OEChem-10051721223D

56 57  0     1  0  0  0  0  0999 V2000
   -0.4401    2.1684   -1.7448 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3187    3.2930   -2.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    1.8063   -2.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670   -0.9486   -2.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441   -3.9522   -0.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595   -4.1591   -0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305   -1.3717   -0.1659 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    3.9235   -0.3120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948   -0.3444   -0.7297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6215    0.8011   -1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -1.4268   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580    2.8231   -0.1048 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1465   -0.9033   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365   -1.0482    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257   -1.9692   -0.3869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5591    3.3433    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474   -1.7535    0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352   -0.3602   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971   -1.3862    1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515   -0.2950    1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -3.4560   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5944   -0.0106    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -1.0366    2.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5549   -0.3487    1.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4024    0.4128    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889    0.3451    2.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5909    1.7604    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    1.6928    2.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285    2.4003    1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    0.0722    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    0.4362   -2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691    1.2296   -1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560   -2.3694   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -1.6598   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    2.0874    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593   -1.5057   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -1.4002    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368    4.0887   -0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874    3.8059    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729    2.5263    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422   -2.2694    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237   -2.2229    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449    3.1150   -3.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802    4.6022   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    3.5780   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852   -0.0990   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451   -1.9194    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4509    0.5231    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255   -1.2992    3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3798   -0.0766    2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792   -0.0745   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   -0.1936    2.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084    2.3118    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053    2.1914    3.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121   -4.9124   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742    3.4500    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 43  1  0  0  0  0
  4 13  2  0  0  0  0
  5 21  1  0  0  0  0
  5 55  1  0  0  0  0
  6 21  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 37  1  0  0  0  0
  8 12  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 36  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  2  0  0  0  0
 19 47  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  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 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08506

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(N)[P@@](O)(=O)C[C@@]([H])(CC1=CC=CC=C1)C(=O)N[C@@]([H])(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N2O5P/c1-15(22)29(27,28)14-18(12-16-8-4-2-5-9-16)20(24)23-19(21(25)26)13-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14,22H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,18-,19+/m1/s1

> <INCHI_KEY>
MMWNOZXGYRPSCJ-LZQZEXGQSA-N

> <FORMULA>
C21H27N2O5P

> <MOLECULAR_WEIGHT>
418.4232

> <EXACT_MASS>
418.165758496

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0017591092014393

> <JCHEM_AVERAGE_POLARIZABILITY>
41.88223657330953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S)-3-{[(1R)-1-aminoethyl](hydroxy)phosphoryl}-2-benzylpropanamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
0.6624458703279565

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.184411352320875

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.04403643163768352

> <JCHEM_PKA_STRONGEST_BASIC>
9.564484058397001

> <JCHEM_POLAR_SURFACE_AREA>
129.71999999999997

> <JCHEM_REFRACTIVITY>
110.4328

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-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 N-{(2S)-3-[(1R)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-L-phenylalanine (DB08506)

Structure for N-{(2S)-3-[(1R)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-L-phenylalanine (DB08506)