data_JJ4 # _chem_comp.id JJ4 _chem_comp.name "3-cyclopentyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-10 _chem_comp.pdbx_modified_date 2018-10-05 _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 238.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JJ4 _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 5QEE _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 JJ4 C10 C1 C 0 1 N N N -40.792 32.467 11.040 1.417 -0.565 -0.432 C10 JJ4 1 JJ4 C13 C2 C 0 1 N N N -41.150 36.058 11.751 4.920 1.095 -0.445 C13 JJ4 2 JJ4 C15 C3 C 0 1 N N N -41.756 36.972 9.690 5.754 -0.736 0.935 C15 JJ4 3 JJ4 C01 C4 C 0 1 N N N -34.334 28.419 11.760 -6.195 0.359 0.315 C01 JJ4 4 JJ4 C02 C5 C 0 1 Y N N -35.498 29.227 11.771 -4.696 0.277 0.190 C02 JJ4 5 JJ4 C03 C6 C 0 1 Y N N -35.533 30.428 12.313 -3.839 1.287 0.352 C03 JJ4 6 JJ4 N04 N1 N 0 1 Y N N -36.739 31.065 12.217 -2.570 0.962 0.190 N04 JJ4 7 JJ4 C05 C7 C 0 1 Y N N -37.589 30.317 11.634 -2.314 -0.275 -0.102 C05 JJ4 8 JJ4 S06 S1 S 0 1 Y N N -36.913 28.819 11.177 -3.767 -1.172 -0.189 S06 JJ4 9 JJ4 N07 N2 N 0 1 N N N -38.868 30.698 11.350 -1.042 -0.797 -0.308 N07 JJ4 10 JJ4 C08 C8 C 0 1 N N N -39.298 32.048 11.330 0.039 0.001 -0.208 C08 JJ4 11 JJ4 O09 O1 O 0 1 N N N -38.508 32.829 11.597 -0.098 1.176 0.062 O09 JJ4 12 JJ4 C11 C9 C 0 1 N N N -41.013 33.904 10.327 2.458 0.544 -0.261 C11 JJ4 13 JJ4 C12 C10 C 0 1 N N N -41.931 34.920 11.089 3.858 -0.031 -0.488 C12 JJ4 14 JJ4 C14 C11 C 0 1 N N N -40.632 36.867 10.614 6.217 0.333 -0.077 C14 JJ4 15 JJ4 C16 C12 C 0 1 N N N -42.794 35.892 10.204 4.251 -0.968 0.672 C16 JJ4 16 JJ4 H102 H1 H 0 0 N N N -41.327 32.485 12.001 1.607 -1.356 0.293 H102 JJ4 17 JJ4 H101 H2 H 0 0 N N N -41.234 31.699 10.388 1.483 -0.973 -1.441 H101 JJ4 18 JJ4 H131 H3 H 0 0 N N N -40.321 35.660 12.355 5.016 1.573 -1.419 H131 JJ4 19 JJ4 H132 H4 H 0 0 N N N -41.811 36.663 12.389 4.673 1.830 0.322 H132 JJ4 20 JJ4 H152 H5 H 0 0 N N N -41.437 36.746 8.662 6.308 -1.662 0.779 H152 JJ4 21 JJ4 H151 H6 H 0 0 N N N -42.195 37.980 9.724 5.905 -0.377 1.953 H151 JJ4 22 JJ4 H011 H7 H 0 0 N N N -34.559 27.458 11.274 -6.628 0.600 -0.655 H011 JJ4 23 JJ4 H012 H8 H 0 0 N N N -33.536 28.933 11.204 -6.584 -0.600 0.659 H012 JJ4 24 JJ4 H013 H9 H 0 0 N N N -34.003 28.239 12.793 -6.458 1.136 1.034 H013 JJ4 25 JJ4 H031 H10 H 0 0 N N N -34.676 30.874 12.795 -4.158 2.289 0.596 H031 JJ4 26 JJ4 H071 H11 H 0 0 N N N -39.539 29.985 11.145 -0.933 -1.737 -0.524 H071 JJ4 27 JJ4 H111 H12 H 0 0 N N N -40.025 34.372 10.202 2.268 1.335 -0.986 H111 JJ4 28 JJ4 H112 H13 H 0 0 N N N -41.461 33.723 9.339 2.392 0.951 0.748 H112 JJ4 29 JJ4 H121 H14 H 0 0 N N N -42.566 34.397 11.819 3.902 -0.561 -1.440 H121 JJ4 30 JJ4 H142 H15 H 0 0 N N N -39.781 36.361 10.134 6.645 -0.139 -0.961 H142 JJ4 31 JJ4 H141 H16 H 0 0 N N N -40.319 37.864 10.958 6.939 1.007 0.384 H141 JJ4 32 JJ4 H162 H17 H 0 0 N N N -43.586 36.366 10.803 4.078 -2.006 0.390 H162 JJ4 33 JJ4 H161 H18 H 0 0 N N N -43.246 35.352 9.359 3.674 -0.722 1.564 H161 JJ4 34 # 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 JJ4 C15 C16 SING N N 1 JJ4 C15 C14 SING N N 2 JJ4 C16 C12 SING N N 3 JJ4 C11 C10 SING N N 4 JJ4 C11 C12 SING N N 5 JJ4 C14 C13 SING N N 6 JJ4 C10 C08 SING N N 7 JJ4 C12 C13 SING N N 8 JJ4 S06 C05 SING Y N 9 JJ4 S06 C02 SING Y N 10 JJ4 C08 N07 SING N N 11 JJ4 C08 O09 DOUB N N 12 JJ4 N07 C05 SING N N 13 JJ4 C05 N04 DOUB Y N 14 JJ4 C01 C02 SING N N 15 JJ4 C02 C03 DOUB Y N 16 JJ4 N04 C03 SING Y N 17 JJ4 C10 H102 SING N N 18 JJ4 C10 H101 SING N N 19 JJ4 C13 H131 SING N N 20 JJ4 C13 H132 SING N N 21 JJ4 C15 H152 SING N N 22 JJ4 C15 H151 SING N N 23 JJ4 C01 H011 SING N N 24 JJ4 C01 H012 SING N N 25 JJ4 C01 H013 SING N N 26 JJ4 C03 H031 SING N N 27 JJ4 N07 H071 SING N N 28 JJ4 C11 H111 SING N N 29 JJ4 C11 H112 SING N N 30 JJ4 C12 H121 SING N N 31 JJ4 C14 H142 SING N N 32 JJ4 C14 H141 SING N N 33 JJ4 C16 H162 SING N N 34 JJ4 C16 H161 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 JJ4 SMILES ACDLabs 12.01 "C(C(Nc1ncc(C)s1)=O)CC2CCCC2" JJ4 InChI InChI 1.03 "InChI=1S/C12H18N2OS/c1-9-8-13-12(16-9)14-11(15)7-6-10-4-2-3-5-10/h8,10H,2-7H2,1H3,(H,13,14,15)" JJ4 InChIKey InChI 1.03 OCHVUIYGDNVFCO-UHFFFAOYSA-N JJ4 SMILES_CANONICAL CACTVS 3.385 "Cc1sc(NC(=O)CCC2CCCC2)nc1" JJ4 SMILES CACTVS 3.385 "Cc1sc(NC(=O)CCC2CCCC2)nc1" JJ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cnc(s1)NC(=O)CCC2CCCC2" JJ4 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cnc(s1)NC(=O)CCC2CCCC2" # 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 JJ4 "SYSTEMATIC NAME" ACDLabs 12.01 "3-cyclopentyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide" JJ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-cyclopentyl-~{N}-(5-methyl-1,3-thiazol-2-yl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JJ4 "Create component" 2018-09-10 RCSB JJ4 "Initial release" 2018-10-10 RCSB #