data_AIL # _chem_comp.id AIL _chem_comp.name "N-{[(3S,5S)-5-(1,3-THIAZOLIDIN-3-YLCARBONYL)PYRROLIDIN-3-YL]METHYL}-1,3-THIAZOLE-4-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N4 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-18 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 326.438 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AIL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 AIL C1 C1 C 0 1 N N N 11.976 36.627 -79.707 3.185 2.541 -0.139 C1 AIL 1 AIL N2 N2 N 0 1 N N N 12.685 36.265 -80.924 1.717 2.536 -0.191 N2 AIL 2 AIL C3 C3 C 0 1 N N S 13.060 37.489 -81.645 1.357 1.431 -1.091 C3 AIL 3 AIL C4 C4 C 0 1 N N N 13.073 38.535 -80.538 2.561 1.177 -1.994 C4 AIL 4 AIL C5 C5 C 0 1 N N S 11.863 38.147 -79.735 3.586 2.226 -1.570 C5 AIL 5 AIL C6 C6 C 0 1 N N N 11.855 38.758 -78.328 5.025 1.756 -1.701 C6 AIL 6 AIL C7 C7 C 0 1 N N N 14.423 37.166 -82.284 1.046 0.251 -0.225 C7 AIL 7 AIL O8 O8 O 0 1 N N N 14.981 36.139 -81.897 1.618 0.110 0.858 O8 AIL 8 AIL N9 N9 N 0 1 N N N 14.948 38.004 -83.231 0.102 -0.635 -0.729 N9 AIL 9 AIL C10 C10 C 0 1 N N N 16.246 37.674 -83.832 -0.285 -1.827 0.015 C10 AIL 10 AIL C11 C11 C 0 1 N N N 16.472 38.514 -85.078 -0.783 -2.870 -0.968 C11 AIL 11 AIL S12 S12 S 0 1 N N N 15.421 39.947 -84.944 -1.682 -1.905 -2.203 S12 AIL 12 AIL C13 C13 C 0 1 N N N 14.320 39.239 -83.722 -0.679 -0.422 -1.941 C13 AIL 13 AIL N14 N14 N 0 1 N N N 10.650 38.307 -77.661 5.297 1.413 -3.056 N14 AIL 14 AIL C15 C15 C 0 1 N N N 10.695 37.615 -76.492 5.782 2.328 -3.994 C15 AIL 15 AIL O16 O16 O 0 1 N N N 11.748 37.322 -75.914 6.021 3.507 -3.747 O16 AIL 16 AIL N17 N17 N 0 1 Y N N 8.234 37.526 -76.571 5.699 0.520 -5.634 N17 AIL 17 AIL C18 C18 C 0 1 Y N N 7.149 37.066 -75.896 5.962 0.313 -6.906 C18 AIL 18 AIL S19 S19 S 0 1 Y N N 7.600 36.254 -74.484 6.554 1.658 -7.792 S19 AIL 19 AIL C20 C20 C 0 1 Y N N 9.239 36.516 -74.774 6.455 2.609 -6.368 C20 AIL 20 AIL C21 C21 C 0 1 Y N N 9.451 37.236 -75.970 5.990 1.819 -5.374 C21 AIL 21 AIL H11 1H1 H 0 1 N N N 10.979 36.162 -79.683 3.545 1.776 0.559 H11 AIL 22 AIL H12 2H1 H 0 1 N N N 12.507 36.277 -78.809 3.562 3.515 0.189 H12 AIL 23 AIL HN2 HN2 H 0 1 N N N 12.093 35.703 -81.502 1.311 2.435 0.737 HN2 AIL 24 AIL H3 H3 H 0 1 N N N 12.413 37.850 -82.458 0.458 1.675 -1.665 H3 AIL 25 AIL H41 1H4 H 0 1 N N N 13.996 38.495 -79.941 2.957 0.162 -1.869 H41 AIL 26 AIL H42 2H4 H 0 1 N N N 13.046 39.571 -80.907 2.302 1.309 -3.050 H42 AIL 27 AIL H5 H5 H 0 1 N N N 10.921 38.514 -80.168 3.455 3.122 -2.191 H5 AIL 28 AIL H61 1H6 H 0 1 N N N 12.743 38.429 -77.768 5.163 0.886 -1.074 H61 AIL 29 AIL H62 2H6 H 0 1 N N N 11.876 39.856 -78.385 5.684 2.557 -1.394 H62 AIL 30 AIL H101 1H10 H 0 0 N N N 16.259 36.608 -84.105 -1.080 -1.531 0.711 H101 AIL 31 AIL H102 2H10 H 0 0 N N N 17.044 37.885 -83.105 0.552 -2.203 0.612 H102 AIL 32 AIL H111 1H11 H 0 0 N N N 16.215 37.936 -85.978 0.054 -3.375 -1.462 H111 AIL 33 AIL H112 2H11 H 0 0 N N N 17.528 38.811 -85.161 -1.420 -3.619 -0.491 H112 AIL 34 AIL H131 1H13 H 0 0 N N N 14.170 39.945 -82.892 -1.316 0.458 -1.808 H131 AIL 35 AIL H132 2H13 H 0 0 N N N 13.336 39.025 -84.164 -0.002 -0.253 -2.783 H132 AIL 36 AIL HN14 HN14 H 0 0 N N N 9.761 38.510 -78.072 5.067 0.465 -3.369 HN14 AIL 37 AIL H18 H18 H 0 1 N N N 6.128 37.202 -76.220 5.814 -0.650 -7.375 H18 AIL 38 AIL H20 H20 H 0 1 N N N 10.031 36.175 -74.124 6.740 3.652 -6.365 H20 AIL 39 # 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 AIL C1 N2 SING N N 1 AIL C1 C5 SING N N 2 AIL C1 H11 SING N N 3 AIL C1 H12 SING N N 4 AIL N2 C3 SING N N 5 AIL N2 HN2 SING N N 6 AIL C3 C7 SING N N 7 AIL C3 C4 SING N N 8 AIL C3 H3 SING N N 9 AIL C4 C5 SING N N 10 AIL C4 H41 SING N N 11 AIL C4 H42 SING N N 12 AIL C5 C6 SING N N 13 AIL C5 H5 SING N N 14 AIL C6 N14 SING N N 15 AIL C6 H61 SING N N 16 AIL C6 H62 SING N N 17 AIL C7 N9 SING N N 18 AIL C7 O8 DOUB N N 19 AIL N9 C10 SING N N 20 AIL N9 C13 SING N N 21 AIL C10 C11 SING N N 22 AIL C10 H101 SING N N 23 AIL C10 H102 SING N N 24 AIL C11 S12 SING N N 25 AIL C11 H111 SING N N 26 AIL C11 H112 SING N N 27 AIL S12 C13 SING N N 28 AIL C13 H131 SING N N 29 AIL C13 H132 SING N N 30 AIL N14 C15 SING N N 31 AIL N14 HN14 SING N N 32 AIL C15 C21 SING N N 33 AIL C15 O16 DOUB N N 34 AIL N17 C21 SING Y N 35 AIL N17 C18 DOUB Y N 36 AIL C18 S19 SING Y N 37 AIL C18 H18 SING N N 38 AIL S19 C20 SING Y N 39 AIL C20 C21 DOUB Y N 40 AIL C20 H20 SING N N 41 # 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 AIL SMILES ACDLabs 10.04 "O=C(N1CSCC1)C3NCC(CNC(=O)c2ncsc2)C3" AIL SMILES_CANONICAL CACTVS 3.341 "O=C(NC[C@@H]1CN[C@@H](C1)C(=O)N2CCSC2)c3cscn3" AIL SMILES CACTVS 3.341 "O=C(NC[CH]1CN[CH](C1)C(=O)N2CCSC2)c3cscn3" AIL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(ncs1)C(=O)NC[C@H]2C[C@H](NC2)C(=O)N3CCSC3" AIL SMILES "OpenEye OEToolkits" 1.5.0 "c1c(ncs1)C(=O)NCC2CC(NC2)C(=O)N3CCSC3" AIL InChI InChI 1.03 "InChI=1S/C13H18N4O2S2/c18-12(11-6-21-7-16-11)15-5-9-3-10(14-4-9)13(19)17-1-2-20-8-17/h6-7,9-10,14H,1-5,8H2,(H,15,18)/t9-,10-/m0/s1" AIL InChIKey InChI 1.03 KFQMVMSMRNCTET-UWVGGRQHSA-N # 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 AIL "SYSTEMATIC NAME" ACDLabs 10.04 "N-{[(3S,5S)-5-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-3-yl]methyl}-1,3-thiazole-4-carboxamide" AIL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[[(3S,5S)-5-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-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 AIL "Create component" 2007-01-18 RCSB AIL "Modify descriptor" 2011-06-04 RCSB #