data_C1L # _chem_comp.id C1L _chem_comp.name "6-methoxy-3,8-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrazolo[3,4-b]quinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-28 _chem_comp.pdbx_modified_date 2011-12-16 _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 326.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C1L _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 3UI7 _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 C1L C5 C5 C 0 1 Y N N 4.712 11.670 41.939 1.398 1.158 -0.704 C5 C1L 1 C1L C14 C14 C 0 1 Y N N 4.268 13.158 40.081 3.587 0.614 0.143 C14 C1L 2 C1L C2 C2 C 0 1 Y N N 4.329 12.684 42.839 0.962 -0.141 -0.389 C2 C1L 3 C1L C3 C3 C 0 1 Y N N 3.933 13.497 45.086 -0.690 -1.866 -0.292 C3 C1L 4 C1L C9 C9 C 0 1 Y N N 3.875 14.224 40.950 3.221 -0.653 0.469 C9 C1L 5 C1L C1 C1 C 0 1 Y N N 4.336 12.426 44.245 -0.350 -0.562 -0.639 C1 C1L 6 C1L C4 C4 C 0 1 Y N N 3.895 13.989 42.343 1.903 -1.084 0.220 C4 C1L 7 C1L C10 C10 C 0 1 Y N N 4.718 11.892 40.560 2.688 1.513 -0.438 C10 C1L 8 C1L C7 C7 C 0 1 Y N N 3.767 13.735 46.461 -1.925 -2.642 -0.397 C7 C1L 9 C1L C6 C6 C 0 1 Y N N 3.579 14.720 44.483 0.272 -2.725 0.295 C6 C1L 10 C1L C20 C20 C 0 1 N N N 6.926 9.666 44.620 -3.392 1.589 -0.767 C20 C1L 11 C1L C24 C24 C 0 1 N N N 7.205 12.061 45.101 -1.394 1.982 0.540 C24 C1L 12 C1L C21 C21 C 0 1 N N N 8.327 9.630 44.010 -4.236 2.169 0.370 C21 C1L 13 C1L C23 C23 C 0 1 N N N 8.598 11.967 44.498 -2.259 2.559 1.665 C23 C1L 14 C1L C17 C17 C 0 1 N N N 3.451 15.581 40.361 4.220 -1.593 1.094 C17 C1L 15 C1L C13 C13 C 0 1 N N N 4.089 12.809 47.584 -3.236 -2.156 -0.960 C13 C1L 16 C1L C16 C16 C 0 1 N N N 6.293 10.199 39.939 4.468 3.090 -0.443 C16 C1L 17 C1L C18 C18 C 0 1 N N N 4.886 11.108 44.791 -1.361 0.366 -1.263 C18 C1L 18 C1L N8 N8 N 0 1 Y N N 3.503 14.999 43.155 1.507 -2.318 0.527 N8 C1L 19 C1L N11 N11 N 0 1 Y N N 3.256 15.560 45.488 -0.364 -3.922 0.516 N11 C1L 20 C1L N12 N12 N 0 1 Y N N 3.364 15.006 46.692 -1.690 -3.828 0.083 N12 C1L 21 C1L N19 N19 N 0 1 N N N 6.364 11.015 44.502 -2.174 0.985 -0.208 N19 C1L 22 C1L O22 O22 O 0 1 N N N 9.158 10.627 44.595 -3.452 3.113 1.106 O22 C1L 23 C1L O15 O15 O 0 1 N N N 5.111 10.947 39.632 3.108 2.769 -0.743 O15 C1L 24 C1L H5 H5 H 0 1 N N N 5.006 10.704 42.322 0.720 1.865 -1.158 H5 C1L 25 C1L H14 H14 H 0 1 N N N 4.222 13.319 39.014 4.599 0.935 0.338 H14 C1L 26 C1L H20 H20 H 0 1 N N N 6.278 8.953 44.088 -3.966 0.828 -1.295 H20 C1L 27 C1L H20A H20A H 0 0 N N N 6.984 9.387 45.682 -3.118 2.385 -1.460 H20A C1L 28 C1L H24 H24 H 0 1 N N N 7.261 11.913 46.190 -1.089 2.785 -0.131 H24 C1L 29 C1L H24A H24A H 0 0 N N N 6.775 13.050 44.887 -0.511 1.508 0.967 H24A C1L 30 C1L H21 H21 H 0 1 N N N 8.772 8.640 44.187 -5.112 2.668 -0.044 H21 C1L 31 C1L H21A H21A H 0 0 N N N 8.254 9.811 42.927 -4.554 1.365 1.034 H21A C1L 32 C1L H23 H23 H 0 1 N N N 8.543 12.250 43.437 -2.519 1.766 2.366 H23 C1L 33 C1L H23A H23A H 0 0 N N N 9.261 12.666 45.030 -1.704 3.339 2.187 H23A C1L 34 C1L H17 H17 H 0 1 N N N 2.366 15.579 40.178 4.179 -1.498 2.178 H17 C1L 35 C1L H17A H17A H 0 0 N N N 3.701 16.383 41.071 3.981 -2.618 0.809 H17A C1L 36 C1L H17B H17B H 0 0 N N N 3.982 15.751 39.413 5.221 -1.343 0.744 H17B C1L 37 C1L H13 H13 H 0 1 N N N 3.943 13.329 48.542 -3.233 -2.277 -2.043 H13 C1L 38 C1L H13A H13A H 0 0 N N N 3.426 11.933 47.538 -4.053 -2.736 -0.531 H13A C1L 39 C1L H13B H13B H 0 0 N N N 5.136 12.482 47.500 -3.369 -1.103 -0.712 H13B C1L 40 C1L H16 H16 H 0 1 N N N 6.497 9.485 39.127 4.640 2.976 0.627 H16 C1L 41 C1L H16A H16A H 0 0 N N N 7.145 10.887 40.045 5.129 2.418 -0.991 H16A C1L 42 C1L H16B H16B H 0 0 N N N 6.145 9.650 40.881 4.672 4.120 -0.736 H16B C1L 43 C1L H18 H18 H 0 1 N N N 4.723 11.066 45.878 -0.842 1.142 -1.825 H18 C1L 44 C1L H18A H18A H 0 0 N N N 4.366 10.267 44.309 -2.007 -0.199 -1.935 H18A C1L 45 C1L HN11 HN11 H 0 0 N N N 2.964 16.505 45.342 0.043 -4.709 0.910 HN11 C1L 46 # 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 C1L C5 C2 SING Y N 1 C1L C5 C10 DOUB Y N 2 C1L C14 C9 DOUB Y N 3 C1L C14 C10 SING Y N 4 C1L C2 C1 DOUB Y N 5 C1L C2 C4 SING Y N 6 C1L C3 C1 SING Y N 7 C1L C3 C7 SING Y N 8 C1L C3 C6 DOUB Y N 9 C1L C9 C4 SING Y N 10 C1L C9 C17 SING N N 11 C1L C1 C18 SING N N 12 C1L C4 N8 DOUB Y N 13 C1L C10 O15 SING N N 14 C1L C7 C13 SING N N 15 C1L C7 N12 DOUB Y N 16 C1L C6 N8 SING Y N 17 C1L C6 N11 SING Y N 18 C1L C20 C21 SING N N 19 C1L C20 N19 SING N N 20 C1L C24 C23 SING N N 21 C1L C24 N19 SING N N 22 C1L C21 O22 SING N N 23 C1L C23 O22 SING N N 24 C1L C16 O15 SING N N 25 C1L C18 N19 SING N N 26 C1L N11 N12 SING Y N 27 C1L C5 H5 SING N N 28 C1L C14 H14 SING N N 29 C1L C20 H20 SING N N 30 C1L C20 H20A SING N N 31 C1L C24 H24 SING N N 32 C1L C24 H24A SING N N 33 C1L C21 H21 SING N N 34 C1L C21 H21A SING N N 35 C1L C23 H23 SING N N 36 C1L C23 H23A SING N N 37 C1L C17 H17 SING N N 38 C1L C17 H17A SING N N 39 C1L C17 H17B SING N N 40 C1L C13 H13 SING N N 41 C1L C13 H13A SING N N 42 C1L C13 H13B SING N N 43 C1L C16 H16 SING N N 44 C1L C16 H16A SING N N 45 C1L C16 H16B SING N N 46 C1L C18 H18 SING N N 47 C1L C18 H18A SING N N 48 C1L N11 HN11 SING N N 49 # 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 C1L SMILES ACDLabs 12.01 "O(c2cc1c(c3c(nc1c(c2)C)nnc3C)CN4CCOCC4)C" C1L InChI InChI 1.03 "InChI=1S/C18H22N4O2/c1-11-8-13(23-3)9-14-15(10-22-4-6-24-7-5-22)16-12(2)20-21-18(16)19-17(11)14/h8-9H,4-7,10H2,1-3H3,(H,19,20,21)" C1L InChIKey InChI 1.03 UBGXXNXAPLUDQK-UHFFFAOYSA-N C1L SMILES_CANONICAL CACTVS 3.370 "COc1cc(C)c2nc3[nH]nc(C)c3c(CN4CCOCC4)c2c1" C1L SMILES CACTVS 3.370 "COc1cc(C)c2nc3[nH]nc(C)c3c(CN4CCOCC4)c2c1" C1L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc2c1nc3c(c2CN4CCOCC4)c(n[nH]3)C)OC" C1L SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc2c1nc3c(c2CN4CCOCC4)c(n[nH]3)C)OC" # 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 C1L "SYSTEMATIC NAME" ACDLabs 12.01 "6-methoxy-3,8-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrazolo[3,4-b]quinoline" C1L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(6-methoxy-3,8-dimethyl-1H-pyrazolo[3,4-b]quinolin-4-yl)methyl]morpholine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C1L "Create component" 2011-11-28 RCSB #