data_NXM # _chem_comp.id NXM _chem_comp.name "4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H17 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-29 _chem_comp.pdbx_modified_date 2019-07-05 _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 207.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NXM _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 5QRP _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 NXM N1 N1 N 0 1 Y N N 29.969 6.418 20.971 1.188 0.045 0.789 N1 NXM 1 NXM C4 C1 C 0 1 N N N 25.582 10.416 22.598 -4.413 -0.191 -0.439 C4 NXM 2 NXM C5 C2 C 0 1 N N N 26.440 9.212 23.064 -3.366 -1.041 0.283 C5 NXM 3 NXM C6 C3 C 0 1 Y N N 29.563 7.627 21.400 0.461 -0.909 0.261 C6 NXM 4 NXM C7 C4 C 0 1 Y N N 30.901 6.742 19.926 2.331 0.064 0.080 C7 NXM 5 NXM C8 C5 C 0 1 N N N 31.628 5.749 19.127 3.501 0.989 0.297 C8 NXM 6 NXM C10 C6 C 0 1 N N N 32.187 4.528 19.835 4.852 0.354 0.628 C10 NXM 7 NXM N N2 N 0 1 N N N 25.196 10.383 21.162 -4.273 1.213 -0.031 N NXM 8 NXM C C7 C 0 1 N N N 28.610 8.018 22.476 -0.918 -1.333 0.699 C NXM 9 NXM O O1 O 0 1 Y N N 30.183 8.634 20.688 1.175 -1.433 -0.739 O NXM 10 NXM C1 C8 C 0 1 N N N 27.310 8.661 21.917 -1.967 -0.526 -0.068 C1 NXM 11 NXM C2 C9 C 0 1 N N N 27.642 9.809 20.949 -1.863 0.951 0.323 C2 NXM 12 NXM C3 C10 C 0 1 N N N 26.343 10.223 20.233 -2.954 1.743 -0.400 C3 NXM 13 NXM C9 C11 C 0 1 N N N 30.993 4.383 18.931 4.616 0.975 -0.749 C9 NXM 14 NXM N2 N3 N 0 1 Y N N 31.004 8.089 19.785 2.242 -0.863 -0.826 N2 NXM 15 NXM H1 H1 H 0 1 N N N 26.157 11.337 22.778 -4.267 -0.272 -1.516 H1 NXM 16 NXM H2 H2 H 0 1 N N N 24.662 10.435 23.200 -5.411 -0.546 -0.180 H2 NXM 17 NXM H3 H3 H 0 1 N N N 25.772 8.414 23.421 -3.520 -0.971 1.360 H3 NXM 18 NXM H4 H4 H 0 1 N N N 27.095 9.537 23.886 -3.461 -2.080 -0.032 H4 NXM 19 NXM H5 H5 H 0 1 N N N 32.222 6.128 18.282 3.264 1.943 0.769 H5 NXM 20 NXM H6 H6 H 0 1 N N N 32.068 4.422 20.923 5.505 0.890 1.317 H6 NXM 21 NXM H7 H7 H 0 1 N N N 33.160 4.114 19.531 4.896 -0.734 0.689 H7 NXM 22 NXM H8 H8 H 0 1 N N N 24.730 11.240 20.942 -4.442 1.320 0.958 H8 NXM 23 NXM H10 H10 H 0 1 N N N 28.340 7.120 23.051 -1.054 -2.395 0.492 H10 NXM 24 NXM H11 H11 H 0 1 N N N 29.105 8.743 23.139 -1.031 -1.154 1.768 H11 NXM 25 NXM H12 H12 H 0 1 N N N 26.740 7.891 21.376 -1.798 -0.633 -1.139 H12 NXM 26 NXM H13 H13 H 0 1 N N N 28.383 9.471 20.210 -1.993 1.052 1.401 H13 NXM 27 NXM H14 H14 H 0 1 N N N 28.047 10.664 21.510 -0.883 1.335 0.038 H14 NXM 28 NXM H15 H15 H 0 1 N N N 26.515 11.181 19.720 -2.815 1.653 -1.477 H15 NXM 29 NXM H16 H16 H 0 1 N N N 26.089 9.451 19.492 -2.891 2.793 -0.112 H16 NXM 30 NXM H17 H17 H 0 1 N N N 30.002 4.171 19.359 4.504 0.297 -1.595 H17 NXM 31 NXM H18 H18 H 0 1 N N N 31.094 3.864 17.967 5.114 1.920 -0.967 H18 NXM 32 # # 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 NXM C9 C8 SING N N 1 NXM C9 C10 SING N N 2 NXM C8 C10 SING N N 3 NXM C8 C7 SING N N 4 NXM N2 C7 DOUB Y N 5 NXM N2 O SING Y N 6 NXM C7 N1 SING Y N 7 NXM C3 C2 SING N N 8 NXM C3 N SING N N 9 NXM O C6 SING Y N 10 NXM C2 C1 SING N N 11 NXM N1 C6 DOUB Y N 12 NXM N C4 SING N N 13 NXM C6 C SING N N 14 NXM C1 C SING N N 15 NXM C1 C5 SING N N 16 NXM C4 C5 SING N N 17 NXM C4 H1 SING N N 18 NXM C4 H2 SING N N 19 NXM C5 H3 SING N N 20 NXM C5 H4 SING N N 21 NXM C8 H5 SING N N 22 NXM C10 H6 SING N N 23 NXM C10 H7 SING N N 24 NXM N H8 SING N N 25 NXM C H10 SING N N 26 NXM C H11 SING N N 27 NXM C1 H12 SING N N 28 NXM C2 H13 SING N N 29 NXM C2 H14 SING N N 30 NXM C3 H15 SING N N 31 NXM C3 H16 SING N N 32 NXM C9 H17 SING N N 33 NXM C9 H18 SING N N 34 # # 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 NXM SMILES ACDLabs 12.01 "n2c(CC1CCNCC1)onc2C3CC3" NXM InChI InChI 1.03 "InChI=1S/C11H17N3O/c1-2-9(1)11-13-10(15-14-11)7-8-3-5-12-6-4-8/h8-9,12H,1-7H2" NXM InChIKey InChI 1.03 UMIHXIWIKFHJRW-UHFFFAOYSA-N NXM SMILES_CANONICAL CACTVS 3.385 "C1CC(CCN1)Cc2onc(n2)C3CC3" NXM SMILES CACTVS 3.385 "C1CC(CCN1)Cc2onc(n2)C3CC3" NXM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CC1c2nc(on2)CC3CCNCC3" NXM SMILES "OpenEye OEToolkits" 2.0.6 "C1CC1c2nc(on2)CC3CCNCC3" # # 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 NXM "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine" NXM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-cyclopropyl-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NXM "Create component" 2019-05-29 RCSB NXM "Initial release" 2019-07-10 RCSB ##