data_Z77 # _chem_comp.id Z77 _chem_comp.name "1-[(6,7-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-methoxyphenyl)thiourea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-25 _chem_comp.pdbx_modified_date 2011-06-04 _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 411.517 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z77 _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 3LPF _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 Z77 N1 N1 N 0 1 N N N -24.386 4.249 -4.166 -2.421 0.848 -0.468 N1 Z77 1 Z77 N2 N2 N 0 1 N N N -24.477 6.626 -4.108 -0.530 2.100 0.088 N2 Z77 2 Z77 N3 N3 N 0 1 N N N -27.061 6.419 -7.964 3.618 1.149 -1.099 N3 Z77 3 Z77 CAA CAA C 0 1 N N N -23.152 0.358 -0.235 -6.257 -3.750 -1.270 CAA Z77 4 Z77 CAB CAB C 0 1 N N N -27.285 11.603 -10.356 4.746 -3.929 1.138 CAB Z77 5 Z77 CAC CAC C 0 1 N N N -29.222 9.505 -11.171 6.361 -2.917 -1.021 CAC Z77 6 Z77 OAD OAD O 0 1 N N N -26.062 4.964 -6.479 2.373 2.977 -1.131 OAD Z77 7 Z77 OAE OAE O 0 1 N N N -25.608 9.923 -2.732 -0.875 4.962 0.336 OAE Z77 8 Z77 SAF SAF S 0 1 N N N -24.905 5.435 -1.814 -1.170 0.144 1.767 SAF Z77 9 Z77 CAG CAG C 0 1 Y N N -24.948 0.639 -4.034 -4.785 -1.151 1.517 CAG Z77 10 Z77 CAH CAH C 0 1 Y N N -24.806 1.943 -4.513 -3.841 -0.201 1.180 CAH Z77 11 Z77 CAI CAI C 0 1 Y N N -24.796 0.378 -2.675 -5.269 -2.019 0.556 CAI Z77 12 Z77 CAJ CAJ C 0 1 Y N N -24.357 2.727 -2.281 -3.861 -0.985 -1.092 CAJ Z77 13 Z77 CAK CAK C 0 1 Y N N -26.253 9.931 -8.746 3.398 -1.843 1.040 CAK Z77 14 Z77 CAL CAL C 0 1 Y N N -28.071 7.970 -9.516 4.956 -0.855 -1.048 CAL Z77 15 Z77 CAM CAM C 0 1 N N N -25.231 8.350 -7.170 2.009 0.228 1.000 CAM Z77 16 Z77 CAN CAN C 0 1 N N N -25.646 8.836 -3.660 -1.622 4.178 -0.596 CAN Z77 17 Z77 CAO CAO C 0 1 N N N -24.572 7.830 -3.241 -0.779 2.986 -1.052 CAO Z77 18 Z77 CAP CAP C 0 1 N N N -24.081 6.776 -5.531 0.653 2.302 0.928 CAP Z77 19 Z77 OAS OAS O 0 1 N N N -24.352 1.158 -0.465 -5.288 -2.789 -1.694 OAS Z77 20 Z77 CAT CAT C 0 1 N N N -24.555 5.419 -3.503 -1.389 1.098 0.363 CAT Z77 21 Z77 CAU CAU C 0 1 Y N N -27.216 10.214 -9.718 4.437 -2.579 0.545 CAU Z77 22 Z77 CAV CAV C 0 1 Y N N -28.137 9.231 -10.101 5.217 -2.089 -0.494 CAV Z77 23 Z77 CAW CAW C 0 1 Y N N -24.510 3.004 -3.648 -3.376 -0.115 -0.126 CAW Z77 24 Z77 CAX CAX C 0 1 Y N N -24.501 1.423 -1.795 -4.812 -1.935 -0.751 CAX Z77 25 Z77 CAY CAY C 0 1 N N N -25.182 7.070 -6.580 1.779 1.435 0.427 CAY Z77 26 Z77 CAZ CAZ C 0 1 N N N -26.099 6.101 -6.984 2.597 1.888 -0.630 CAZ Z77 27 Z77 CBA CBA C 0 1 Y N N -26.194 8.670 -8.148 3.112 -0.589 0.489 CBA Z77 28 Z77 CBB CBB C 0 1 Y N N -27.105 7.691 -8.551 3.901 -0.090 -0.564 CBB Z77 29 Z77 HN1 HN1 H 0 1 N N N -24.146 4.311 -5.135 -2.503 1.339 -1.300 HN1 Z77 30 Z77 HN3 HN3 H 0 1 N N N -27.724 5.725 -8.245 4.160 1.490 -1.828 HN3 Z77 31 Z77 HAA HAA H 0 1 N N N -23.047 0.154 0.841 -5.827 -4.381 -0.493 HAA Z77 32 Z77 HAAA HAAA H 0 0 N N N -23.235 -0.593 -0.782 -7.132 -3.233 -0.875 HAAA Z77 33 Z77 HAAB HAAB H 0 0 N N N -22.270 0.910 -0.591 -6.553 -4.367 -2.118 HAAB Z77 34 Z77 HAB HAB H 0 1 N N N -26.651 11.626 -11.254 4.185 -4.697 0.605 HAB Z77 35 Z77 HABA HABA H 0 0 N N N -28.325 11.826 -10.636 5.813 -4.130 1.048 HABA Z77 36 Z77 HABB HABB H 0 0 N N N -26.929 12.355 -9.636 4.462 -3.937 2.191 HABB Z77 37 Z77 HAC HAC H 0 1 N N N -30.132 9.885 -10.683 7.269 -2.677 -0.467 HAC Z77 38 Z77 HACA HACA H 0 0 N N N -28.850 10.253 -11.887 6.130 -3.975 -0.900 HACA Z77 39 Z77 HACB HACB H 0 0 N N N -29.455 8.571 -11.704 6.512 -2.697 -2.078 HACB Z77 40 Z77 HOAE HOAE H 0 0 N N N -26.267 10.565 -2.969 -1.349 5.736 0.669 HOAE Z77 41 Z77 HAG HAG H 0 1 N N N -25.175 -0.166 -4.717 -5.142 -1.219 2.534 HAG Z77 42 Z77 HAH HAH H 0 1 N N N -24.927 2.137 -5.569 -3.465 0.476 1.933 HAH Z77 43 Z77 HAI HAI H 0 1 N N N -24.906 -0.629 -2.302 -6.003 -2.765 0.824 HAI Z77 44 Z77 HAJ HAJ H 0 1 N N N -24.125 3.529 -1.596 -3.504 -0.918 -2.109 HAJ Z77 45 Z77 HAK HAK H 0 1 N N N -25.547 10.695 -8.454 2.803 -2.226 1.855 HAK Z77 46 Z77 HAL HAL H 0 1 N N N -28.772 7.203 -9.811 5.569 -0.483 -1.856 HAL Z77 47 Z77 HAM HAM H 0 1 N N N -24.516 9.100 -6.866 1.393 -0.123 1.815 HAM Z77 48 Z77 HAN HAN H 0 1 N N N -26.637 8.359 -3.643 -2.534 3.817 -0.119 HAN Z77 49 Z77 HANA HANA H 0 0 N N N -25.445 9.201 -4.678 -1.882 4.791 -1.459 HANA Z77 50 Z77 HAO HAO H 0 1 N N N -24.808 7.492 -2.221 0.171 3.344 -1.448 HAO Z77 51 Z77 HAOA HAOA H 0 0 N N N -23.600 8.344 -3.273 -1.313 2.438 -1.828 HAOA Z77 52 Z77 HAP HAP H 0 1 N N N -23.376 7.619 -5.573 0.953 3.349 0.887 HAP Z77 53 Z77 HAPA HAPA H 0 0 N N N -23.612 5.826 -5.827 0.417 2.032 1.958 HAPA Z77 54 # 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 Z77 N1 CAW SING N N 1 Z77 N1 CAT SING N N 2 Z77 N1 HN1 SING N N 3 Z77 CAP N2 SING N N 4 Z77 N2 CAT SING N N 5 Z77 N2 CAO SING N N 6 Z77 CBB N3 SING N N 7 Z77 N3 CAZ SING N N 8 Z77 N3 HN3 SING N N 9 Z77 OAS CAA SING N N 10 Z77 CAA HAA SING N N 11 Z77 CAA HAAA SING N N 12 Z77 CAA HAAB SING N N 13 Z77 CAB CAU SING N N 14 Z77 CAB HAB SING N N 15 Z77 CAB HABA SING N N 16 Z77 CAB HABB SING N N 17 Z77 CAC CAV SING N N 18 Z77 CAC HAC SING N N 19 Z77 CAC HACA SING N N 20 Z77 CAC HACB SING N N 21 Z77 CAZ OAD DOUB N N 22 Z77 CAN OAE SING N N 23 Z77 OAE HOAE SING N N 24 Z77 CAT SAF DOUB N N 25 Z77 CAH CAG DOUB Y N 26 Z77 CAG CAI SING Y N 27 Z77 CAG HAG SING N N 28 Z77 CAH CAW SING Y N 29 Z77 CAH HAH SING N N 30 Z77 CAI CAX DOUB Y N 31 Z77 CAI HAI SING N N 32 Z77 CAW CAJ DOUB Y N 33 Z77 CAJ CAX SING Y N 34 Z77 CAJ HAJ SING N N 35 Z77 CAU CAK DOUB Y N 36 Z77 CAK CBA SING Y N 37 Z77 CAK HAK SING N N 38 Z77 CAV CAL DOUB Y N 39 Z77 CAL CBB SING Y N 40 Z77 CAL HAL SING N N 41 Z77 CBA CAM SING N N 42 Z77 CAM CAY DOUB N N 43 Z77 CAM HAM SING N N 44 Z77 CAN CAO SING N N 45 Z77 CAN HAN SING N N 46 Z77 CAN HANA SING N N 47 Z77 CAO HAO SING N N 48 Z77 CAO HAOA SING N N 49 Z77 CAY CAP SING N N 50 Z77 CAP HAP SING N N 51 Z77 CAP HAPA SING N N 52 Z77 CAX OAS SING N N 53 Z77 CAV CAU SING Y N 54 Z77 CAZ CAY SING N N 55 Z77 CBB CBA DOUB Y N 56 # 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 Z77 SMILES_CANONICAL CACTVS 3.352 "COc1cccc(NC(=S)N(CCO)CC2=Cc3cc(C)c(C)cc3NC2=O)c1" Z77 SMILES CACTVS 3.352 "COc1cccc(NC(=S)N(CCO)CC2=Cc3cc(C)c(C)cc3NC2=O)c1" Z77 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc2c(cc1C)NC(=O)C(=C2)CN(CCO)C(=S)Nc3cccc(c3)OC" Z77 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc2c(cc1C)NC(=O)C(=C2)CN(CCO)C(=S)Nc3cccc(c3)OC" Z77 InChI InChI 1.03 "InChI=1S/C22H25N3O3S/c1-14-9-16-11-17(21(27)24-20(16)10-15(14)2)13-25(7-8-26)22(29)23-18-5-4-6-19(12-18)28-3/h4-6,9-12,26H,7-8,13H2,1-3H3,(H,23,29)(H,24,27)" Z77 InChIKey InChI 1.03 ANZIHXJDZSQUFB-UHFFFAOYSA-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 Z77 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-methoxyphenyl)thiourea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Z77 "Create component" 2010-02-25 RCSB Z77 "Modify aromatic_flag" 2011-06-04 RCSB Z77 "Modify descriptor" 2011-06-04 RCSB #