data_11K # _chem_comp.id 11K _chem_comp.name "N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H26 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-05 _chem_comp.pdbx_modified_date 2013-05-03 _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 354.446 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 11K _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 3SMY _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 11K N1 N1 N 0 1 Y N N 0.659 -3.617 -28.813 6.735 0.178 0.076 N1 11K 1 11K N2 N2 N 0 1 Y N N 1.734 -4.129 -29.217 5.997 1.367 0.014 N2 11K 2 11K N3 N3 N 0 1 N N N 2.937 -6.120 -29.017 3.654 1.964 -0.047 N3 11K 3 11K N4 N4 N 0 1 N N N 4.746 -14.333 -34.055 -6.493 -0.543 -0.522 N4 11K 4 11K OAA OAA O 0 1 N N N 2.489 -7.931 -27.681 2.166 0.318 0.000 OAA 11K 5 11K CAB CAB C 0 1 Y N N 4.800 -8.604 -31.132 -0.681 1.433 1.108 CAB 11K 6 11K CAC CAC C 0 1 Y N N 4.418 -10.242 -29.401 -0.645 1.331 -1.286 CAC 11K 7 11K CAD CAD C 0 1 Y N N 4.766 -9.592 -32.112 -1.879 0.744 1.121 CAD 11K 8 11K CAE CAE C 0 1 Y N N 4.403 -11.237 -30.379 -1.845 0.647 -1.278 CAE 11K 9 11K CAF CAF C 0 1 Y N N 0.714 -5.679 -28.056 4.614 -0.342 0.066 CAF 11K 10 11K CAG CAG C 0 1 N N N 5.636 -15.679 -35.781 -7.485 -0.046 1.605 CAG 11K 11 11K CAH CAH C 0 1 N N N 6.805 -15.146 -34.941 -8.332 -1.162 0.939 CAH 11K 12 11K CAI CAI C 0 1 N N N 3.688 -12.986 -32.237 -4.187 -0.703 -1.329 CAI 11K 13 11K CAJ CAJ C 0 1 N N N -1.742 -4.602 -26.074 7.463 -2.705 0.978 CAJ 11K 14 11K CAK CAK C 0 1 N N N -2.450 -5.222 -27.283 7.500 -2.761 -0.551 CAK 11K 15 11K CAL CAL C 0 1 N N N 4.405 -15.492 -34.892 -6.130 -0.202 0.869 CAL 11K 16 11K CAM CAM C 0 1 N N N 6.150 -14.567 -33.681 -7.836 -1.151 -0.522 CAM 11K 17 11K CAN CAN C 0 1 N N N 3.931 -14.390 -32.824 -5.504 -1.452 -1.117 CAN 11K 18 11K CAO CAO C 0 1 N N N 4.639 -7.841 -28.720 1.237 2.485 -0.107 CAO 11K 19 11K OAS OAS O 0 1 N N N 4.569 -11.899 -32.679 -3.642 -0.328 -0.062 OAS 11K 20 11K CAT CAT C 0 1 N N N 3.232 -7.303 -28.436 2.385 1.511 -0.047 CAT 11K 21 11K CAU CAU C 0 1 Y N N 4.600 -8.919 -29.789 -0.066 1.728 -0.095 CAU 11K 22 11K CAV CAV C 0 1 Y N N 4.580 -10.919 -31.728 -2.464 0.350 -0.073 CAV 11K 23 11K CAW CAW C 0 1 Y N N 1.799 -5.404 -28.824 4.722 1.057 0.008 CAW 11K 24 11K CAX CAX C 0 1 Y N N -0.017 -4.547 -28.118 5.865 -0.853 0.107 CAX 11K 25 11K CAY CAY C 0 1 N N N -1.382 -4.158 -27.512 6.224 -2.316 0.169 CAY 11K 26 11K HN3 HN3 H 0 1 N N N 3.616 -5.738 -29.644 3.829 2.917 -0.085 HN3 11K 27 11K HAB HAB H 0 1 N N N 4.984 -7.578 -31.416 -0.228 1.744 2.037 HAB 11K 28 11K HAC HAC H 0 1 N N N 4.290 -10.495 -28.359 -0.162 1.563 -2.224 HAC 11K 29 11K HAD HAD H 0 1 N N N 4.882 -9.334 -33.154 -2.359 0.513 2.061 HAD 11K 30 11K HAE HAE H 0 1 N N N 4.253 -12.267 -30.089 -2.301 0.345 -2.209 HAE 11K 31 11K HAF HAF H 0 1 N N N 0.489 -6.590 -27.521 3.694 -0.909 0.077 HAF 11K 32 11K HAG HAG H 0 1 N N N 5.535 -15.117 -36.721 -7.919 0.937 1.420 HAG 11K 33 11K HAGA HAGA H 0 0 N N N 5.783 -16.739 -36.037 -7.372 -0.227 2.674 HAGA 11K 34 11K HAH HAH H 0 1 N N N 7.508 -15.952 -34.686 -8.134 -2.127 1.406 HAH 11K 35 11K HAHA HAHA H 0 0 N N N 7.364 -14.372 -35.487 -9.394 -0.920 0.988 HAHA 11K 36 11K HAI HAI H 0 1 N N N 2.663 -12.698 -32.515 -3.481 -1.350 -1.851 HAI 11K 37 11K HAIA HAIA H 0 0 N N N 3.811 -13.071 -31.147 -4.369 0.191 -1.925 HAIA 11K 38 11K HAJ HAJ H 0 1 N N N -1.130 -5.056 -25.280 7.435 -3.653 1.515 HAJ 11K 39 11K HAJA HAJA H 0 0 N N N -2.133 -4.035 -25.216 8.018 -1.904 1.466 HAJA 11K 40 11K HAK HAK H 0 1 N N N -2.500 -6.267 -27.622 8.079 -1.996 -1.069 HAK 11K 41 11K HAKA HAKA H 0 0 N N N -3.515 -5.234 -27.557 7.497 -3.745 -1.019 HAKA 11K 42 11K HAL HAL H 0 1 N N N 4.213 -16.386 -34.280 -5.545 -1.005 1.317 HAL 11K 43 11K HALA HALA H 0 0 N N N 3.503 -15.302 -35.492 -5.573 0.735 0.898 HALA 11K 44 11K HAM HAM H 0 1 N N N 6.639 -13.629 -33.378 -8.512 -0.558 -1.138 HAM 11K 45 11K HAMA HAMA H 0 0 N N N 6.221 -15.272 -32.840 -7.782 -2.171 -0.903 HAMA 11K 46 11K HAN HAN H 0 1 N N N 2.959 -14.846 -33.064 -5.338 -2.296 -0.448 HAN 11K 47 11K HANA HANA H 0 0 N N N 4.461 -14.999 -32.077 -5.874 -1.814 -2.076 HANA 11K 48 11K HAO HAO H 0 1 N N N 5.053 -8.269 -27.795 1.279 3.149 0.756 HAO 11K 49 11K HAOA HAOA H 0 0 N N N 5.275 -7.014 -29.068 1.307 3.074 -1.022 HAOA 11K 50 11K HAY HAY H 0 1 N N N -1.344 -3.197 -28.046 5.381 -3.007 0.175 HAY 11K 51 11K HN1 HN1 H 0 1 N N N 0.359 -2.678 -28.980 7.702 0.108 0.090 HN1 11K 52 # 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 11K N2 N1 SING Y N 1 11K N1 CAX SING Y N 2 11K N2 CAW DOUB Y N 3 11K N3 CAW SING N N 4 11K N3 CAT SING N N 5 11K N3 HN3 SING N N 6 11K CAL N4 SING N N 7 11K N4 CAM SING N N 8 11K N4 CAN SING N N 9 11K CAT OAA DOUB N N 10 11K CAD CAB DOUB Y N 11 11K CAB CAU SING Y N 12 11K CAB HAB SING N N 13 11K CAE CAC SING Y N 14 11K CAU CAC DOUB Y N 15 11K CAC HAC SING N N 16 11K CAD CAV SING Y N 17 11K CAD HAD SING N N 18 11K CAV CAE DOUB Y N 19 11K CAE HAE SING N N 20 11K CAW CAF SING Y N 21 11K CAX CAF DOUB Y N 22 11K CAF HAF SING N N 23 11K CAG CAH SING N N 24 11K CAG CAL SING N N 25 11K CAG HAG SING N N 26 11K CAG HAGA SING N N 27 11K CAH CAM SING N N 28 11K CAH HAH SING N N 29 11K CAH HAHA SING N N 30 11K CAN CAI SING N N 31 11K OAS CAI SING N N 32 11K CAI HAI SING N N 33 11K CAI HAIA SING N N 34 11K CAY CAJ SING N N 35 11K CAK CAJ SING N N 36 11K CAJ HAJ SING N N 37 11K CAJ HAJA SING N N 38 11K CAY CAK SING N N 39 11K CAK HAK SING N N 40 11K CAK HAKA SING N N 41 11K CAL HAL SING N N 42 11K CAL HALA SING N N 43 11K CAM HAM SING N N 44 11K CAM HAMA SING N N 45 11K CAN HAN SING N N 46 11K CAN HANA SING N N 47 11K CAU CAO SING N N 48 11K CAO CAT SING N N 49 11K CAO HAO SING N N 50 11K CAO HAOA SING N N 51 11K OAS CAV SING N N 52 11K CAX CAY SING N N 53 11K CAY HAY SING N N 54 11K N1 HN1 SING N N 55 # 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 11K SMILES ACDLabs 12.01 "O=C(Nc1nnc(c1)C2CC2)Cc4ccc(OCCN3CCCC3)cc4" 11K InChI InChI 1.03 "InChI=1S/C20H26N4O2/c25-20(21-19-14-18(22-23-19)16-5-6-16)13-15-3-7-17(8-4-15)26-12-11-24-9-1-2-10-24/h3-4,7-8,14,16H,1-2,5-6,9-13H2,(H2,21,22,23,25)" 11K InChIKey InChI 1.03 RBPFQBARVLHLER-UHFFFAOYSA-N 11K SMILES_CANONICAL CACTVS 3.370 "O=C(Cc1ccc(OCCN2CCCC2)cc1)Nc3cc([nH]n3)C4CC4" 11K SMILES CACTVS 3.370 "O=C(Cc1ccc(OCCN2CCCC2)cc1)Nc3cc([nH]n3)C4CC4" 11K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1CC(=O)Nc2cc([nH]n2)C3CC3)OCCN4CCCC4" 11K SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1CC(=O)Nc2cc([nH]n2)C3CC3)OCCN4CCCC4" # 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 11K "SYSTEMATIC NAME" ACDLabs 12.01 "N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}acetamide" 11K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 11K "Create component" 2011-07-05 RCSB 11K "Modify name" 2011-07-07 RCSB 11K "Initial release" 2013-05-08 RCSB #