
 L-tryptophan

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.9634    2.2053   -1.1040 C   0  0  0  0  0
    2.6735    3.4728   -0.6072 C   0  0  0  0  0
    1.4694    3.7264    0.0549 C   0  0  0  0  0
    0.5723    2.6615    0.2037 C   0  0  0  0  0
    0.8341    1.3771   -0.2762 C   0  0  0  0  0
    2.0534    1.1528   -0.9488 C   0  0  0  0  0
   -0.2907    0.5544    0.0612 C   0  0  0  0  0
   -1.1986    1.3713    0.7093 C   0  0  0  0  0
   -0.6689    2.6289    0.7933 N   0  0  0  0  0
   -0.4802   -0.9065   -0.2438 C   0  0  0  0  0
    0.0177   -1.8721    0.8462 C   0  0  0  0  0
    1.5469   -1.8421    0.9362 C   0  0  0  0  0
    2.3259   -2.0664    0.0219 O   0  0  0  0  0
    2.0197   -1.5710    2.1739 O   0  0  0  0  0
   -0.6202   -1.6390    2.1722 N   0  0  0  0  0
    3.9028    2.0280   -1.6217 H   0  0  0  0  0
    3.3910    4.2791   -0.7407 H   0  0  0  0  0
    1.2424    4.7173    0.4343 H   0  0  0  0  0
    2.2930    0.1724   -1.3510 H   0  0  0  0  0
   -2.1777    1.1568    1.1183 H   0  0  0  0  0
   -1.1224    3.4258    1.2179 H   0  0  0  0  0
    0.0169   -1.1367   -1.1950 H   0  0  0  0  0
   -1.5501   -1.0886   -0.4140 H   0  0  0  0  0
   -0.2423   -2.8974    0.5565 H   0  0  0  0  0
    2.9920   -1.5510    2.0519 H   0  0  0  0  0
   -0.4186   -0.6702    2.4340 H   0  0  0  0  0
   -0.0936   -2.1844    2.8591 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 19  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  9 21  1  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 25  1  0  0  0
 15 26  1  0  0  0
 15 27  1  0  0  0
M  END

>  <Chemical Name>
L-tryptophan

>  <PubChem CID>
6305

>  <Formula>
C11H12N2O2

>  <Molecular Weight>
204.229000

>  <IUPAC Name>
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid

>  <XlogP>
-1.100

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1

>  <InChI Key>
QIVBCDIJIAJPQS-VIFPVBQESA-N

