3D structure for [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE (DB08422)

23586040
  -OEChem-10051721203D

55 57  0     1  0  0  0  0  0999 V2000
   -0.5943    0.2985   -0.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297   -3.0508   -0.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572   -1.7543   -0.0793 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -2.3729    0.9981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -0.7492   -2.8866 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -0.4048    0.6938 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    3.2441   -0.4570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982   -2.1618    0.9392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2608   -3.3385    1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -3.9526    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227   -2.7427   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -0.5107   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546   -2.5742    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783   -0.1849   -1.5881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8996    1.3248   -1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -2.7101    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470    1.8780   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916   -1.5549   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0305    1.9383   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    2.3144    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205    2.4494    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243    2.8255    1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174    2.8929    1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647    0.7974    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985    0.9688   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    1.8793    1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622    2.1906   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1142    3.0605    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -1.3243    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517   -4.0614    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945   -2.9713    2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691   -4.5423    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -4.6086   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -2.3300    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -2.9765   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980   -0.6576   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4899    1.5569   -2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612    1.8785   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913   -1.9746    1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630   -3.5821   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -2.9936    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011   -0.5942   -3.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -0.2536   -3.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7895   -1.8780   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082   -1.3016   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5873    1.5929   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    2.2796    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171   -0.4704    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8053    2.5014    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768    3.1733    2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5545    3.2913    2.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871    0.1817   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314    1.8012    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    2.3596   -2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    3.9179    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 39  1  0  0  0  0
  5 14  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  6 48  1  0  0  0  0
  7 27  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  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
M  END
> <DATABASE_ID>
DB08422

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](N)(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)NCCNC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/t18-,19+/m1/s1

> <INCHI_KEY>
GEIDRYBJURDUSW-MOPGFXCFSA-N

> <FORMULA>
C21H27N5O2

> <MOLECULAR_WEIGHT>
381.4714

> <EXACT_MASS>
381.216475133

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8090711790621992

> <JCHEM_AVERAGE_POLARIZABILITY>
41.156932687654546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-{2-[(pyridin-4-yl)amino]ethyl}pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.2873216583333329

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.29488405716065

> <JCHEM_PKA_STRONGEST_BASIC>
8.855548488637437

> <JCHEM_POLAR_SURFACE_AREA>
100.35000000000001

> <JCHEM_REFRACTIVITY>
108.9476

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 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 [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE (DB08422)

Structure for [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE (DB08422)