data_3B1 # _chem_comp.id 3B1 _chem_comp.name "(2R)-morpholin-4-yl(phenyl)ethanenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-16 _chem_comp.pdbx_modified_date 2015-05-15 _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 202.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3B1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4TYB _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 3B1 C10 C1 C 0 1 Y N N -3.924 -25.416 17.389 2.758 0.923 -1.353 C10 3B1 1 3B1 C01 C2 C 0 1 Y N N -4.306 -24.749 18.545 1.576 0.272 -1.052 C01 3B1 2 3B1 N01 N1 N 0 1 N N N -3.521 -20.228 20.420 0.105 -3.302 -0.464 N01 3B1 3 3B1 C02 C3 C 0 1 Y N N -3.457 -24.659 16.295 3.716 1.103 -0.373 C02 3B1 4 3B1 C03 C4 C 0 1 N N N -6.623 -23.527 22.414 -3.474 -0.080 -0.450 C03 3B1 5 3B1 C04 C5 C 0 1 Y N N -4.221 -23.346 18.657 1.350 -0.194 0.229 C04 3B1 6 3B1 C05 C6 C 0 1 N N N -5.333 -22.761 22.252 -2.335 -0.867 0.203 C05 3B1 7 3B1 N N2 N 0 1 N N N -4.482 -23.271 21.191 -1.069 -0.151 -0.007 N 3B1 8 3B1 C06 C7 C 0 1 Y N N -3.388 -23.254 16.385 3.492 0.632 0.907 C06 3B1 9 3B1 C07 C8 C 0 1 N N N -5.682 -25.371 21.445 -2.287 1.969 -0.095 C07 3B1 10 3B1 C08 C9 C 0 1 N N N -3.979 -21.328 20.203 0.086 -2.257 -0.019 C08 3B1 11 3B1 C09 C10 C 0 1 N N R -4.672 -22.589 19.917 0.061 -0.903 0.557 C09 3B1 12 3B1 O O1 O 0 1 N N N -6.480 -24.897 22.481 -3.505 1.243 0.092 O 3B1 13 3B1 C11 C11 C 0 1 Y N N -3.771 -22.592 17.548 2.306 -0.009 1.211 C11 3B1 14 3B1 C C12 C 0 1 N N N -4.325 -24.658 21.507 -1.136 1.203 0.561 C 3B1 15 3B1 H1 H1 H 0 1 N N N -3.983 -26.493 17.329 2.934 1.286 -2.354 H1 3B1 16 3B1 H2 H2 H 0 1 N N N -4.679 -25.321 19.382 0.829 0.127 -1.819 H2 3B1 17 3B1 H3 H3 H 0 1 N N N -3.152 -25.157 15.386 4.640 1.611 -0.608 H3 3B1 18 3B1 H4 H4 H 0 1 N N N -7.107 -23.188 23.342 -3.311 -0.030 -1.526 H4 3B1 19 3B1 H5 H5 H 0 1 N N N -7.270 -23.292 21.556 -4.423 -0.578 -0.249 H5 3B1 20 3B1 H6 H6 H 0 1 N N N -4.776 -22.813 23.199 -2.526 -0.964 1.272 H6 3B1 21 3B1 H7 H7 H 0 1 N N N -5.577 -21.712 22.028 -2.273 -1.858 -0.247 H7 3B1 22 3B1 H9 H9 H 0 1 N N N -3.033 -22.683 15.540 4.241 0.773 1.673 H9 3B1 23 3B1 H10 H10 H 0 1 N N N -6.166 -25.163 20.479 -2.089 2.080 -1.162 H10 3B1 24 3B1 H11 H11 H 0 1 N N N -5.536 -26.456 21.556 -2.377 2.954 0.363 H11 3B1 25 3B1 H12 H12 H 0 1 N N N -5.744 -22.371 19.800 -0.052 -0.970 1.639 H12 3B1 26 3B1 H13 H13 H 0 1 N N N -3.725 -21.514 17.603 2.131 -0.377 2.211 H13 3B1 27 3B1 H14 H14 H 0 1 N N N -3.638 -25.120 20.783 -1.307 1.139 1.636 H14 3B1 28 3B1 H15 H15 H 0 1 N N N -3.909 -24.755 22.521 -0.197 1.724 0.372 H15 3B1 29 # 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 3B1 C02 C06 DOUB Y N 1 3B1 C02 C10 SING Y N 2 3B1 C06 C11 SING Y N 3 3B1 C10 C01 DOUB Y N 4 3B1 C11 C04 DOUB Y N 5 3B1 C01 C04 SING Y N 6 3B1 C04 C09 SING N N 7 3B1 C09 C08 SING N N 8 3B1 C09 N SING N N 9 3B1 C08 N01 TRIP N N 10 3B1 N C SING N N 11 3B1 N C05 SING N N 12 3B1 C07 C SING N N 13 3B1 C07 O SING N N 14 3B1 C05 C03 SING N N 15 3B1 C03 O SING N N 16 3B1 C10 H1 SING N N 17 3B1 C01 H2 SING N N 18 3B1 C02 H3 SING N N 19 3B1 C03 H4 SING N N 20 3B1 C03 H5 SING N N 21 3B1 C05 H6 SING N N 22 3B1 C05 H7 SING N N 23 3B1 C06 H9 SING N N 24 3B1 C07 H10 SING N N 25 3B1 C07 H11 SING N N 26 3B1 C09 H12 SING N N 27 3B1 C11 H13 SING N N 28 3B1 C H14 SING N N 29 3B1 C H15 SING N N 30 # 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 3B1 SMILES ACDLabs 12.01 "N#CC(c1ccccc1)N2CCOCC2" 3B1 InChI InChI 1.03 "InChI=1S/C12H14N2O/c13-10-12(11-4-2-1-3-5-11)14-6-8-15-9-7-14/h1-5,12H,6-9H2/t12-/m0/s1" 3B1 InChIKey InChI 1.03 MWZPYQLYZXTCLZ-LBPRGKRZSA-N 3B1 SMILES_CANONICAL CACTVS 3.385 "N#C[C@H](N1CCOCC1)c2ccccc2" 3B1 SMILES CACTVS 3.385 "N#C[CH](N1CCOCC1)c2ccccc2" 3B1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)[C@H](C#N)N2CCOCC2" 3B1 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C(C#N)N2CCOCC2" # 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 3B1 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-morpholin-4-yl(phenyl)ethanenitrile" 3B1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-morpholin-4-yl-2-phenyl-ethanenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3B1 "Create component" 2014-07-16 RCSB 3B1 "Modify descriptor" 2014-09-05 RCSB 3B1 "Initial release" 2015-05-20 RCSB #