the goodman group
university of cambridge  


   alanine

alanine

Ala

A

Alanine

SMILES
N[C@@H](C)C(O)=O

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

InChI
InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
AuxInfo=1/1/N:3,2,4,1,5,6/E:(5,6)/it:im/rA:6nNCCCOO/rB:s1;P2;s2;d4;s4;/rC:-.713,-.2087,0;.0014,.2038,0;.0014,1.0288,0;.713,-.6179,0;.713,.2038,0;.0014,-1.0288,0;


Zwitterion form

SMILES
[NH3+][C@@H](C)C([O-])=O

InChI
InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
AuxInfo=1/1/N:4,2,3,1,5,6/E:(5,6)/it:im/rA:6nN+CCCOO-/rB:s1;s2;P2;d3;s3;/rC:-1.0717,-.2062,0;-.3572,.2062,0;.3572,-.2062,0;-.3572,1.0312,0;.3572,-1.0312,0;1.0717,.2062,0;


Structure files

MOL file ; PDB file
MInChI v0.9
MInChIxe1 C3H7NO2 c1xh2xl4xr3x l5xr6xsh2Hxc 4H2xc1H3xcxl Hxc5xc6xrxst 2xhxsm0xss1
Updated: 9 June 2006



© Goodman Group, 2005-2017; privacy; last updated October 18, 2017

department of chemistry University of Cambridge