
 CHEMBL479804

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.7886    0.3599    0.0271 C   0  0  0  0  0
    0.0849   -0.9093    0.5052 C   0  0  0  0  0
   -1.4012   -0.6771    0.6406 C   0  0  0  0  0
   -1.9418   -0.3642    1.6942 O   0  0  0  0  0
   -2.1158   -0.8033   -0.5123 N   0  0  0  0  0
    2.3153    0.1906   -0.0704 C   0  0  0  0  0
    2.7299   -0.6389   -1.3029 C   0  0  0  0  0
    4.2373   -0.9260   -1.3911 C   0  0  0  0  0
    4.6694   -1.9094   -0.2918 C   0  0  0  0  0
    4.8756   -1.6378    0.8791 O   0  0  0  0  0
    4.7585   -3.1906   -0.7159 O   0  0  0  0  0
    4.5284   -1.4942   -2.7319 N   0  0  0  0  0
    2.9350    1.5709   -0.1322 C   0  0  0  0  0
    3.0438    2.2775   -1.1188 O   0  0  0  0  0
    3.3667    1.9946    1.0696 O   0  0  0  0  0
    0.3827    0.6754   -0.9427 H   0  0  0  0  0
    0.5510    1.1740    0.7250 H   0  0  0  0  0
    0.4701   -1.2242    1.4818 H   0  0  0  0  0
    0.2476   -1.7422   -0.1869 H   0  0  0  0  0
   -1.7100   -1.0950   -1.3899 H   0  0  0  0  0
   -3.1162   -0.6616   -0.4616 H   0  0  0  0  0
    2.6765   -0.3035    0.8388 H   0  0  0  0  0
    2.4117   -0.1045   -2.2098 H   0  0  0  0  0
    2.1878   -1.5930   -1.2996 H   0  0  0  0  0
    4.8335   -0.0148   -1.2860 H   0  0  0  0  0
    5.0165   -3.6870    0.0902 H   0  0  0  0  0
    4.1680   -2.4528   -2.7425 H   0  0  0  0  0
    5.5393   -1.6094   -2.8170 H   0  0  0  0  0
    3.7271    2.8905    0.9022 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  2 19  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  6 13  1  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 26  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL479804

>  <PubChem CID>
24905646

>  <Formula>
C8H14N2O5

>  <Molecular Weight>
218.209000

>  <IUPAC Name>
(2S,4R)-2-amino-4-(3-amino-3-oxopropyl)pentanedioic acid

>  <XlogP>
-3.300

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C(CC(=O)N)C(CC(C(=O)O)N)C(=O)O

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

>  <InChI Std. ID>
InChI=1S/C8H14N2O5/c9-5(8(14)15)3-4(7(12)13)1-2-6(10)11/h4-5H,1-3,9H2,(H2,10,11)(H,12,13)(H,14,15)/t4-,5+/m1/s1

>  <InChI Key>
BFKOJIBMYJQCOV-UHNVWZDZSA-N

