3D structure for 1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE (DB08024)

5459374
  -OEChem-10051721133D

49 51  0     1  0  0  0  0  0999 V2000
    3.1507    0.7070   -1.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678   -0.5321    0.2778 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568   -3.6323   -1.6689 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    2.6040    0.2452 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -1.8456   -0.3326 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3174   -2.7696    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748   -2.1381    1.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -0.6475    1.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809   -2.2778   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627    0.6494   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    1.9141    0.3680 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6692    2.7768   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    2.0691   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    1.3187   -1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523    2.1848    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    0.7724   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066    0.6659   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841    1.5318    1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    0.0947    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5392    0.7434   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699   -1.2073    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7709    0.0903   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7017   -1.8605    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521   -1.2116    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763   -1.7997   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746   -2.7235    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704   -3.8214    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233   -2.4244    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -2.4331    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587   -0.0879    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296   -0.2558    2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434   -1.5962   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -2.2316   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500    1.7338    1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    3.0901   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    3.7111    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909   -3.6782   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   -3.8763   -2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461    2.8829   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622    3.4726    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    1.2364   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264    2.7716    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251    0.0794   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986    1.6245    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937    1.7584   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828   -1.7277    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6667    0.5954   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -2.8743    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8111   -1.7203    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 11  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08024

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/t18-,19-/m0/s1

> <INCHI_KEY>
MUUVLSCVDXKQQV-OALUTQOASA-N

> <FORMULA>
C20H25N3O

> <MOLECULAR_WEIGHT>
323.432

> <EXACT_MASS>
323.199762437

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8967476824266418

> <JCHEM_AVERAGE_POLARIZABILITY>
37.81327609176954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-{[1,1'-biphenyl]-4-yl}propan-1-one

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
2.033830660666667

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.204474110056047

> <JCHEM_POLAR_SURFACE_AREA>
72.35

> <JCHEM_REFRACTIVITY>
97.02910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.66e-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 1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE (DB08024)

Structure for 1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE (DB08024)