Dear CCP4BB,
I am refining a structure crystallised in the presence of Jeffamine 600.
The CCP4 dictionary for Jeffamine says all nine chiral atoms have a
defined chirality.
Is this correct or not?
Thanks, Ben Bax
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
JEF chir_1 C33 O11 C32 C34 positive
JEF chir_2 C19 O10 C20 C40 positive
JEF chir_3 C O C17 C18 negative
JEF chir_4 C2 OH C3 C1 negative
JEF chir_5 C5 O2 C4 C6 positive
JEF chir_6 C7 O3 C8 C9 positive
JEF chir_7 C11 O4 C10 C12 negative
JEF chir_8 C13 O5 C14 C15 negative
JEF chir_9 C30 N1 C16 C31 negative
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
JEF SMILES ACDLabs 10.04
O(C(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COCC(N)C)CC(OCCOC)C
JEF SMILES_CANONICAL CACTVS 3.341
COCCOC(C)COC(C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COCC(C)N
JEF SMILES CACTVS 3.341
COCCOC(C)COC(C)CO[CH](C)CO[CH](C)CO[CH](C)CO[CH](C)CO[CH](C)CO[CH](C)COCC(C)N
JEF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0
C[C@@H](COC[C@@H](C)OC[C@@H](C)OC[C@H](C)OC[C@H](C)OCC(C)OC[C@@H](C)OC[C@@H](C)OC[C@H](C)OCCOC)N
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