3D structure for 3(S)-AMINO-4-PHENYL-BUTAN-2(S)-OL (DB08428)

13949633
  -OEChem-10051721203D

27 27  0     1  0  0  0  0  0999 V2000
    2.2468   -1.3310   -0.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432    1.4812   -0.3113 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419    0.7884    0.1730 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4967    1.0504   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -0.7093    0.4100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8312    0.4769   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967   -0.9987    1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1685   -0.8137   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884    1.2520    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954   -1.3432   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151    0.7224    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686   -0.5753    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723    1.2374    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775    2.1332   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    0.6563   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515   -1.1996    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651   -2.0753    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -0.4870    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.7057    0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919    1.0160   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    1.4173    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -1.4194   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    2.2626    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -2.2817   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716   -2.3530   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948    1.3202    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238   -0.9876    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08428

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,8,10,12H,7,11H2,1H3/t8-,10-/m0/s1

> <INCHI_KEY>
SMZUMFSKQVVOOV-WPRPVWTQSA-N

> <FORMULA>
C10H15NO

> <MOLECULAR_WEIGHT>
165.2322

> <EXACT_MASS>
165.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.99659307656915

> <JCHEM_AVERAGE_POLARIZABILITY>
18.874232008312806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-amino-4-phenylbutan-2-ol

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.1739155396666665

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.916754985345577

> <JCHEM_PKA_STRONGEST_BASIC>
9.466157037362995

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
49.6677

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e+00 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 3(S)-AMINO-4-PHENYL-BUTAN-2(S)-OL (DB08428)

Structure for 3(S)-AMINO-4-PHENYL-BUTAN-2(S)-OL (DB08428)