
 CHEMBL1089852

 26 25  0  0  0  0  0  0  0  0999 V2000
   -0.3531    0.1188    0.3755 C   0  0  0  0  0
   -0.7580    1.0003    1.5567 C   0  0  0  0  0
   -2.5240    1.1278    1.7734 P   0  0  0  0  0
   -3.2546   -0.1669    1.9547 O   0  0  0  0  0
   -2.8926    2.3800    2.9719 C   0  0  0  0  0
   -2.4133    2.0301    4.3346 C   0  0  0  0  0
   -1.5003    1.2777    4.6243 O   0  0  0  0  0
   -3.0609    2.7187    5.2971 O   0  0  0  0  0
   -3.0137    1.8088    0.3881 O   0  0  0  0  0
    1.1608   -0.0894    0.2775 C   0  0  0  0  0
    1.5029   -1.0358   -0.8809 C   0  0  0  0  0
    2.1831   -0.7634   -1.8594 O   0  0  0  0  0
    1.0072   -2.2777   -0.7196 O   0  0  0  0  0
    1.8490    1.2090    0.0850 N   0  0  0  0  0
   -0.8547   -0.8522    0.4768 H   0  0  0  0  0
   -0.7398    0.5527   -0.5560 H   0  0  0  0  0
   -0.3546    2.0107    1.4320 H   0  0  0  0  0
   -0.3196    0.5888    2.4714 H   0  0  0  0  0
   -3.9777    2.5189    3.0027 H   0  0  0  0  0
   -2.4314    3.3296    2.6854 H   0  0  0  0  0
   -2.6464    2.4177    6.1340 H   0  0  0  0  0
   -3.9532    1.6175    0.1896 H   0  0  0  0  0
    1.5477   -0.5414    1.1978 H   0  0  0  0  0
    1.3129   -2.7661   -1.5125 H   0  0  0  0  0
    2.8498    1.0215   -0.0101 H   0  0  0  0  0
    1.5809    1.5746   -0.8321 H   0  0  0  0  0
  1 10  1  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  2 18  1  0  0  0
  3  9  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 21  1  0  0  0
  9 22  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 24  1  0  0  0
 14 25  1  0  0  0
 14 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1089852

>  <PubChem CID>
24779944

>  <Formula>
C6H12NO6P

>  <Molecular Weight>
225.137000

>  <IUPAC Name>
(2S)-2-amino-4-[carboxymethyl(hydroxy)phosphoryl]butanoic acid

>  <XlogP>
-4.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C6H12NO6P/c7-4(6(10)11)1-2-14(12,13)3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)(H,12,13)/t4-/m0/s1

>  <InChI Key>
QNZCMPXFRMGKRU-BYPYZUCNSA-N

