data_P6B # _chem_comp.id P6B _chem_comp.name "(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-15 _chem_comp.pdbx_modified_date 2016-03-18 _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 245.277 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P6B _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 5FZ4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 P6B C1 C1 C 0 1 N N N 43.280 65.859 -2.749 4.175 0.290 -1.407 C1 P6B 1 P6B N1 N1 N 0 1 N N N 42.414 66.825 -0.773 2.601 -0.194 0.310 N1 P6B 2 P6B O1 O1 O 0 1 Y N N 44.019 68.414 0.821 -0.045 1.770 0.285 O1 P6B 3 P6B C2 C2 C 0 1 N N N 43.691 66.551 -1.453 2.913 0.848 -0.702 C2 P6B 4 P6B N2 N2 N 0 1 Y N N 44.201 66.909 2.392 -0.636 -0.206 0.813 N2 P6B 5 P6B O2 O2 O 0 1 N N N 41.863 67.748 -3.262 5.556 -1.588 -0.679 O2 P6B 6 P6B C3 C3 C 0 1 N N N 42.428 66.551 0.667 1.753 0.349 1.379 C3 P6B 7 P6B N3 N3 N 0 1 Y N N 45.093 68.829 1.656 -1.206 1.667 -0.051 N3 P6B 8 P6B C4 C4 C 0 1 Y N N 43.556 67.268 1.330 0.375 0.627 0.835 C4 P6B 9 P6B C5 C5 C 0 1 Y N N 45.130 67.899 2.562 -1.654 0.473 0.239 C5 P6B 10 P6B C6 C6 C 0 1 Y N N 46.122 67.910 3.652 -3.023 -0.040 -0.014 C6 P6B 11 P6B C7 C7 C 0 1 Y N N 47.155 68.834 3.650 -3.976 0.778 -0.618 C7 P6B 12 P6B C8 C8 C 0 1 Y N N 48.097 68.829 4.660 -5.248 0.295 -0.851 C8 P6B 13 P6B C9 C9 C 0 1 Y N N 48.012 67.905 5.678 -5.577 -0.998 -0.487 C9 P6B 14 P6B C10 C10 C 0 1 Y N N 46.989 66.983 5.688 -4.635 -1.814 0.113 C10 P6B 15 P6B C11 C11 C 0 1 Y N N 46.047 66.980 4.677 -3.359 -1.344 0.345 C11 P6B 16 P6B C12 C12 C 0 1 N N N 41.424 66.068 -1.551 3.906 -0.641 0.844 C12 P6B 17 P6B C13 C13 C 0 1 N N S 41.866 66.354 -2.985 4.958 -0.365 -0.246 C13 P6B 18 P6B H1 H1 H 0 1 N N N 43.942 66.152 -3.577 3.902 -0.453 -2.156 H1 P6B 19 P6B H1A H1A H 0 1 N N N 43.299 64.765 -2.633 4.754 1.097 -1.856 H1A P6B 20 P6B H2 H2 H 0 1 N N N 44.325 65.892 -0.842 3.131 1.800 -0.220 H2 P6B 21 P6B H2A H2A H 0 1 N N N 44.230 67.486 -1.664 2.092 0.953 -1.411 H2A P6B 22 P6B HO2 HO2 H 0 1 N N N 40.971 68.041 -3.407 6.196 -1.481 -1.396 HO2 P6B 23 P6B H3 H3 H 0 1 N N N 41.478 66.887 1.108 1.683 -0.375 2.191 H3 P6B 24 P6B H3A H3A H 0 1 N N N 42.544 65.469 0.827 2.189 1.275 1.755 H3A P6B 25 P6B H7 H7 H 0 1 N N N 47.224 69.562 2.855 -3.720 1.788 -0.902 H7 P6B 26 P6B H8 H8 H 0 1 N N N 48.901 69.550 4.652 -5.987 0.928 -1.319 H8 P6B 27 P6B H9 H9 H 0 1 N N N 48.748 67.904 6.469 -6.574 -1.371 -0.671 H9 P6B 28 P6B H10 H10 H 0 1 N N N 46.923 66.261 6.488 -4.898 -2.823 0.396 H10 P6B 29 P6B H11 H11 H 0 1 N N N 45.250 66.251 4.686 -2.623 -1.984 0.809 H11 P6B 30 P6B H12 H12 H 0 1 N N N 41.474 64.993 -1.324 4.150 -0.080 1.746 H12 P6B 31 P6B H12A H12A H 0 0 N N N 40.404 66.435 -1.366 3.871 -1.707 1.065 H12A P6B 32 P6B H13 H13 H 0 1 N N N 41.322 65.745 -3.722 5.722 0.317 0.127 H13 P6B 33 # 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 P6B C1 C2 SING N N 1 P6B C1 C13 SING N N 2 P6B N1 C2 SING N N 3 P6B N1 C3 SING N N 4 P6B N1 C12 SING N N 5 P6B O1 N3 SING Y N 6 P6B O1 C4 SING Y N 7 P6B N2 C4 DOUB Y N 8 P6B N2 C5 SING Y N 9 P6B O2 C13 SING N N 10 P6B C3 C4 SING N N 11 P6B N3 C5 DOUB Y N 12 P6B C5 C6 SING N N 13 P6B C6 C7 DOUB Y N 14 P6B C6 C11 SING Y N 15 P6B C7 C8 SING Y N 16 P6B C8 C9 DOUB Y N 17 P6B C9 C10 SING Y N 18 P6B C10 C11 DOUB Y N 19 P6B C12 C13 SING N N 20 P6B C1 H1 SING N N 21 P6B C1 H1A SING N N 22 P6B C2 H2 SING N N 23 P6B C2 H2A SING N N 24 P6B O2 HO2 SING N N 25 P6B C3 H3 SING N N 26 P6B C3 H3A SING N N 27 P6B C7 H7 SING N N 28 P6B C8 H8 SING N N 29 P6B C9 H9 SING N N 30 P6B C10 H10 SING N N 31 P6B C11 H11 SING N N 32 P6B C12 H12 SING N N 33 P6B C12 H12A SING N N 34 P6B C13 H13 SING N N 35 # 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 P6B SMILES ACDLabs 12.01 "C3CN(Cc1onc(n1)c2ccccc2)CC3O" P6B InChI InChI 1.03 "InChI=1S/C13H15N3O2/c17-11-6-7-16(8-11)9-12-14-13(15-18-12)10-4-2-1-3-5-10/h1-5,11,17H,6-9H2/t11-/m0/s1" P6B InChIKey InChI 1.03 FQHRNVUXCKTULP-NSHDSACASA-N P6B SMILES_CANONICAL CACTVS 3.385 "O[C@H]1CCN(C1)Cc2onc(n2)c3ccccc3" P6B SMILES CACTVS 3.385 "O[CH]1CCN(C1)Cc2onc(n2)c3ccccc3" P6B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2nc(on2)CN3CC[C@@H](C3)O" P6B SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2nc(on2)CN3CCC(C3)O" # 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 P6B "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol" P6B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P6B "Create component" 2016-03-15 EBI P6B "Initial release" 2016-03-23 RCSB #