Isoleucine
Ile
I
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SMILES
N[C@]([C@H](C)CC)([H])C(O)=O
Canonical SMILES
CCC(C)C(N)C(=O)O
InChI
InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
AuxInfo=1/1/N:6,7,5,3,2,8,1,9,10/E:(8,9)/it:im/rA:10nNCCHCCCCOO/rB:s1;s2;N2;s3;s5;N3;s2;d8;s8;/rC:-.7557,-.728,0;-.0412,-.3155,0;-.0412,.5095,0;-.7557,.097,0;.7557,.723,0;.7557,1.548,0;-.6246,1.0929,0;.6704,-1.1372,0;.6704,-.3155,0;-.0412,-1.548,0;
Zwitterion form
SMILES
InChI
Structure files
MOL file
;
PDB file
MInChI v0.9
MInChIxe1 C6H13NO2 c1xh3xh4xl2x r5xl7xr6xl8x r9xsh4xh5Hxc 3xc7H2xc1xh2 H3xcxlHxc8xc 9xrxst4xhxc5 xpxsm1xss1
Updated:
9 June 2006
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