data_L0J # _chem_comp.id L0J _chem_comp.name "N-{1-[(2-aminoethyl)sulfonyl]piperidin-4-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H22 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-30 _chem_comp.pdbx_modified_date 2020-01-10 _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 342.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L0J _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 6NTQ _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 L0J C17 C1 C 0 1 N N N 18.736 -1.298 -17.316 -1.181 0.563 -1.526 C17 L0J 1 L0J C20 C2 C 0 1 N N N 17.910 -1.793 -16.123 -0.279 1.006 -0.372 C20 L0J 2 L0J C22 C3 C 0 1 N N N 17.059 -0.698 -15.483 -0.909 0.590 0.959 C22 L0J 3 L0J C14 C4 C 0 1 N N N 19.672 -0.203 -16.824 -2.543 1.253 -1.399 C14 L0J 4 L0J C25 C5 C 0 1 N N N 18.067 0.352 -15.011 -2.268 1.280 1.115 C25 L0J 5 L0J C30 C6 C 0 1 N N N 16.796 -3.889 -15.901 2.122 0.951 0.040 C30 L0J 6 L0J C32 C7 C 0 1 Y N N 15.909 -4.849 -16.528 3.453 0.311 -0.099 C32 L0J 7 L0J C33 C8 C 0 1 Y N N 15.749 -6.280 -16.228 4.689 0.788 0.417 C33 L0J 8 L0J C35 C9 C 0 1 Y N N 14.816 -6.707 -17.098 5.588 -0.144 0.023 C35 L0J 9 L0J C38 C10 C 0 1 N N N 14.238 -8.068 -17.247 7.069 -0.139 0.301 C38 L0J 10 L0J C40 C11 C 0 1 N N N 13.957 -8.839 -16.011 7.925 -1.189 -0.412 C40 L0J 11 L0J C43 C12 C 0 1 N N N 15.088 -9.232 -16.894 7.644 -1.320 1.086 C43 L0J 12 L0J N28 N1 N 0 1 N N N 17.026 -2.819 -16.638 1.035 0.373 -0.509 N28 L0J 13 L0J N37 N2 N 0 1 Y N N 15.119 -4.533 -17.520 3.725 -0.812 -0.717 N37 L0J 14 L0J O31 O1 O 0 1 N N N 17.257 -4.035 -14.772 2.012 1.997 0.648 O31 L0J 15 L0J O36 O2 O 0 1 Y N N 14.417 -5.664 -17.898 4.905 -1.071 -0.661 O36 L0J 16 L0J C04 C13 C 0 1 N N N 16.072 2.737 -16.224 -5.685 -2.177 0.254 C04 L0J 17 L0J C07 C14 C 0 1 N N N 17.440 3.432 -16.063 -4.341 -1.462 0.099 C07 L0J 18 L0J N01 N3 N 0 1 N N N 14.896 3.619 -16.048 -5.470 -3.630 0.246 N01 L0J 19 L0J N13 N4 N 0 1 N N N 18.856 0.819 -16.155 -3.091 0.976 -0.064 N13 L0J 20 L0J O11 O3 O 0 1 N N N 18.931 2.484 -18.102 -5.297 0.742 -1.064 O11 L0J 21 L0J O12 O4 O 0 1 N N N 20.107 2.968 -16.126 -5.027 0.768 1.395 O12 L0J 22 L0J S10 S1 S 0 1 N N N 18.878 2.476 -16.673 -4.607 0.333 0.109 S10 L0J 23 L0J H1 H1 H 0 1 N N N 18.067 -0.896 -18.091 -0.721 0.839 -2.475 H1 L0J 24 L0J H2 H2 H 0 1 N N N 19.323 -2.130 -17.734 -1.316 -0.518 -1.488 H2 L0J 25 L0J H3 H3 H 0 1 N N N 18.586 -2.216 -15.366 -0.164 2.090 -0.396 H3 L0J 26 L0J H4 H4 H 0 1 N N N 16.365 -0.266 -16.219 -1.047 -0.491 0.974 H4 L0J 27 L0J H5 H5 H 0 1 N N N 16.488 -1.098 -14.632 -0.255 0.885 1.779 H5 L0J 28 L0J H6 H6 H 0 1 N N N 20.400 -0.624 -16.115 -2.421 2.329 -1.528 H6 L0J 29 L0J H7 H7 H 0 1 N N N 20.206 0.243 -17.676 -3.221 0.867 -2.160 H7 L0J 30 L0J H8 H8 H 0 1 N N N 18.737 -0.094 -14.261 -2.764 0.912 2.012 H8 L0J 31 L0J H9 H9 H 0 1 N N N 17.530 1.202 -14.564 -2.123 2.358 1.193 H9 L0J 32 L0J H10 H10 H 0 1 N N N 16.265 -6.859 -15.477 4.869 1.686 0.990 H10 L0J 33 L0J H11 H11 H 0 1 N N N 13.536 -8.211 -18.082 7.513 0.842 0.470 H11 L0J 34 L0J H12 H12 H 0 1 N N N 14.157 -8.392 -15.026 7.416 -1.882 -1.082 H12 L0J 35 L0J H13 H13 H 0 1 N N N 13.060 -9.473 -15.950 8.931 -0.898 -0.713 H13 L0J 36 L0J H14 H14 H 0 1 N N N 15.028 -10.157 -17.486 8.467 -1.115 1.772 H14 L0J 37 L0J H15 H15 H 0 1 N N N 16.125 -9.076 -16.562 6.951 -2.099 1.402 H15 L0J 38 L0J H16 H16 H 0 1 N N N 16.598 -2.718 -17.536 1.123 -0.462 -0.995 H16 L0J 39 L0J H17 H17 H 0 1 N N N 16.026 2.305 -17.235 -6.147 -1.883 1.197 H17 L0J 40 L0J H18 H18 H 0 1 N N N 17.595 3.634 -14.993 -3.686 -1.737 0.925 H18 L0J 41 L0J H19 H19 H 0 1 N N N 14.058 3.087 -16.169 -6.344 -4.125 0.347 H19 L0J 42 L0J H20 H20 H 0 1 N N N 14.910 4.014 -15.129 -4.985 -3.919 -0.590 H20 L0J 43 L0J H21 H21 H 0 1 N N N 16.009 1.932 -15.478 -6.340 -1.902 -0.573 H21 L0J 44 L0J H22 H22 H 0 1 N N N 17.405 4.383 -16.614 -3.880 -1.755 -0.844 H22 L0J 45 # # 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 L0J O11 S10 DOUB N N 1 L0J O36 N37 SING Y N 2 L0J O36 C35 SING Y N 3 L0J N37 C32 DOUB Y N 4 L0J C17 C14 SING N N 5 L0J C17 C20 SING N N 6 L0J C38 C35 SING N N 7 L0J C38 C43 SING N N 8 L0J C38 C40 SING N N 9 L0J C35 C33 DOUB Y N 10 L0J C43 C40 SING N N 11 L0J C14 N13 SING N N 12 L0J S10 N13 SING N N 13 L0J S10 O12 DOUB N N 14 L0J S10 C07 SING N N 15 L0J N28 C20 SING N N 16 L0J N28 C30 SING N N 17 L0J C32 C33 SING Y N 18 L0J C32 C30 SING N N 19 L0J C04 C07 SING N N 20 L0J C04 N01 SING N N 21 L0J N13 C25 SING N N 22 L0J C20 C22 SING N N 23 L0J C30 O31 DOUB N N 24 L0J C22 C25 SING N N 25 L0J C17 H1 SING N N 26 L0J C17 H2 SING N N 27 L0J C20 H3 SING N N 28 L0J C22 H4 SING N N 29 L0J C22 H5 SING N N 30 L0J C14 H6 SING N N 31 L0J C14 H7 SING N N 32 L0J C25 H8 SING N N 33 L0J C25 H9 SING N N 34 L0J C33 H10 SING N N 35 L0J C38 H11 SING N N 36 L0J C40 H12 SING N N 37 L0J C40 H13 SING N N 38 L0J C43 H14 SING N N 39 L0J C43 H15 SING N N 40 L0J N28 H16 SING N N 41 L0J C04 H17 SING N N 42 L0J C07 H18 SING N N 43 L0J N01 H19 SING N N 44 L0J N01 H20 SING N N 45 L0J C04 H21 SING N N 46 L0J C07 H22 SING N N 47 # # 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 L0J SMILES ACDLabs 12.01 "C1CN(CCC1NC(=O)c3cc(C2CC2)on3)S(CCN)(=O)=O" L0J InChI InChI 1.03 "InChI=1S/C14H22N4O4S/c15-5-8-23(20,21)18-6-3-11(4-7-18)16-14(19)12-9-13(22-17-12)10-1-2-10/h9-11H,1-8,15H2,(H,16,19)" L0J InChIKey InChI 1.03 AMCHZZBLDUVCGF-UHFFFAOYSA-N L0J SMILES_CANONICAL CACTVS 3.385 "NCC[S](=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3" L0J SMILES CACTVS 3.385 "NCC[S](=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3" L0J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(onc1C(=O)NC2CCN(CC2)S(=O)(=O)CCN)C3CC3" L0J SMILES "OpenEye OEToolkits" 2.0.7 "c1c(onc1C(=O)NC2CCN(CC2)S(=O)(=O)CCN)C3CC3" # # 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 L0J "SYSTEMATIC NAME" ACDLabs 12.01 "N-{1-[(2-aminoethyl)sulfonyl]piperidin-4-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide" L0J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[1-(2-azanylethylsulfonyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L0J "Create component" 2019-01-30 RCSB L0J "Initial release" 2020-01-15 RCSB ##