data_DMO # _chem_comp.id DMO _chem_comp.name ALPHA-DIFLUOROMETHYLORNITHINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 F2 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 182.168 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DMO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal DMO CAO CAO C 0 1 N N N -3.744 14.072 -2.844 -1.443 2.433 0.076 CAO DMO 1 DMO CO CO C 0 1 N N N -2.987 15.292 -2.279 -2.661 3.275 0.463 CO DMO 2 DMO NO NO N 0 1 N N N -3.500 13.657 -4.267 -1.830 1.607 -1.077 NO DMO 3 DMO CBO CBO C 0 1 N N N -4.817 13.314 -2.060 -0.943 1.519 1.220 CBO DMO 4 DMO CGO CGO C 0 1 N N N -4.816 13.213 -0.538 0.254 0.624 0.864 CGO DMO 5 DMO CDO CDO C 0 1 N N N -5.691 12.055 -0.037 0.759 -0.212 2.045 CDO DMO 6 DMO NEO NEO N 0 1 N N N -6.167 12.340 1.353 1.895 -1.053 1.687 NEO DMO 7 DMO C C C 0 1 N N N ? ? ? -0.287 3.327 -0.391 C DMO 8 DMO O O O 0 1 N N N ? ? ? 0.171 3.346 -1.527 O DMO 9 DMO OH OH O 0 1 N N N ? ? ? 0.219 4.108 0.600 OH DMO 10 DMO F1 F1 F 0 1 N N N ? ? ? -2.341 4.149 1.451 F1 DMO 11 DMO F2 F2 F 0 1 N N N ? ? ? -3.073 4.022 -0.595 F2 DMO 12 DMO HCO1 1HCO H 0 0 N N N -2.942 16.391 -2.248 -3.511 2.676 0.802 HCO1 DMO 13 DMO HNO1 1HNO H 0 0 N N N -2.943 14.350 -4.725 -1.176 0.935 -1.401 HNO1 DMO 14 DMO HNO2 2HNO H 0 0 N N N -4.375 13.565 -4.743 -2.625 1.890 -1.599 HNO2 DMO 15 DMO HBO1 1HBO H 0 0 N N N -4.628 12.273 -2.359 -1.765 0.876 1.560 HBO1 DMO 16 DMO HBO2 2HBO H 0 0 N N N -5.765 13.809 -2.316 -0.685 2.148 2.084 HBO2 DMO 17 DMO HGO1 1HGO H 0 0 N N N -5.227 14.150 -0.134 1.079 1.231 0.472 HGO1 DMO 18 DMO HGO2 2HGO H 0 0 N N N -3.783 13.046 -0.198 -0.033 -0.072 0.068 HGO2 DMO 19 DMO HDO1 1HDO H 0 0 N N N -5.098 11.128 -0.034 -0.055 -0.859 2.391 HDO1 DMO 20 DMO HDO2 2HDO H 0 0 N N N -6.559 11.940 -0.703 1.033 0.440 2.881 HDO2 DMO 21 DMO HEO1 1HEO H 0 0 N N N -6.669 13.205 1.363 1.817 -1.632 0.877 HEO1 DMO 22 DMO HEO2 2HEO H 0 0 N N N -5.381 12.404 1.968 2.620 -1.177 2.361 HEO2 DMO 23 DMO HXT HXT H 0 1 N N N 0.240 -0.901 0.182 0.971 4.683 0.343 HXT DMO 24 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal DMO CAO CO SING N N 1 DMO CAO NO SING N N 2 DMO CAO CBO SING N N 3 DMO CAO C SING N N 4 DMO CO F1 SING N N 5 DMO CO F2 SING N N 6 DMO CO HCO1 SING N N 7 DMO NO HNO1 SING N N 8 DMO NO HNO2 SING N N 9 DMO CBO CGO SING N N 10 DMO CBO HBO1 SING N N 11 DMO CBO HBO2 SING N N 12 DMO CGO CDO SING N N 13 DMO CGO HGO1 SING N N 14 DMO CGO HGO2 SING N N 15 DMO CDO NEO SING N N 16 DMO CDO HDO1 SING N N 17 DMO CDO HDO2 SING N N 18 DMO NEO HEO1 SING N N 19 DMO NEO HEO2 SING N N 20 DMO C O DOUB N N 21 DMO C OH SING N N 22 DMO OH HXT SING N N 23 # 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 DMO SMILES ACDLabs 10.04 "FC(F)C(N)(C(=O)O)CCCN" DMO SMILES_CANONICAL CACTVS 3.341 "NCCC[C@@](N)(C(F)F)C(O)=O" DMO SMILES CACTVS 3.341 "NCCC[C](N)(C(F)F)C(O)=O" DMO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(C(F)F)(C(=O)O)N)CN" DMO SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(C(F)F)(C(=O)O)N)CN" DMO InChI InChI 1.03 "InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/t6-/m1/s1" DMO InChIKey InChI 1.03 VLCYCQAOQCDTCN-ZCFIWIBFSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier DMO "SYSTEMATIC NAME" ACDLabs 10.04 "2-(difluoromethyl)-L-ornithine" DMO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,5-diamino-2-(difluoromethyl)pentanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DMO "Create component" 1999-07-08 RCSB DMO "Modify descriptor" 2011-06-04 RCSB #