3D structure for (2S)-2-(1H-indol-3-yl)pentanoic acid (DB06981)

24768551
  -OEChem-10051720543D

31 32  0     1  0  0  0  0  0999 V2000
   -3.3170    1.6402    1.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886    2.6087   -0.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    0.4568   -1.9609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956    0.2420    0.4298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1800    0.2656   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776   -0.8243   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123    0.0184    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517   -2.2540    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271    0.1445   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    0.5322   -1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    1.6187    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -0.3017    1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -3.2784   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -0.0341   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -0.4833    1.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8577   -0.3510    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    0.0272    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -0.6348   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331   -0.7462    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -2.3957   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959   -2.4379    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461    0.7679   -2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    0.6080   -2.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -0.4099    2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998   -3.1978    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423   -3.1395   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -4.2919   -0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977    0.0686   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   -0.7305    2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216   -0.4964    0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    2.5298    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  2  0  0  0  0
 10 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06981

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CCC)(C(O)=O)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO2/c1-2-5-10(13(15)16)11-8-14-12-7-4-3-6-9(11)12/h3-4,6-8,10,14H,2,5H2,1H3,(H,15,16)/t10-/m0/s1

> <INCHI_KEY>
QRCBLBWFQJDFJQ-JTQLQIEISA-N

> <FORMULA>
C13H15NO2

> <MOLECULAR_WEIGHT>
217.2637

> <EXACT_MASS>
217.110278729

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9940812785422651

> <JCHEM_AVERAGE_POLARIZABILITY>
23.508924986737412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(1H-indol-3-yl)pentanoic acid

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.141879706666667

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.14589757109843

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.774806059933599

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
62.228600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 (2S)-2-(1H-indol-3-yl)pentanoic acid (DB06981)

Structure for (2S)-2-(1H-indol-3-yl)pentanoic acid (DB06981)