data_0CV # _chem_comp.id 0CV _chem_comp.name "6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-12-09 _chem_comp.pdbx_modified_date 2012-01-20 _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 311.382 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0CV _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 3UUO _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 0CV C11 C11 C 0 1 Y N N 4.729 12.146 42.002 -1.502 0.753 -0.007 C11 0CV 1 0CV C20 C20 C 0 1 Y N N 3.758 13.499 40.266 -3.267 -0.876 -0.001 C20 0CV 2 0CV C8 C8 C 0 1 Y N N 4.357 13.043 43.015 -0.557 -0.286 -0.004 C8 0CV 3 0CV C9 C9 C 0 1 Y N N 4.317 13.679 45.313 1.708 -1.098 0.001 C9 0CV 4 0CV C15 C15 C 0 1 Y N N 3.349 14.458 41.216 -2.376 -1.903 -0.008 C15 0CV 5 0CV C10 C10 C 0 1 Y N N 3.653 14.242 42.616 -0.994 -1.634 -0.005 C10 0CV 6 0CV C7 C7 C 0 1 Y N N 4.729 12.754 44.380 0.828 -0.010 -0.001 C7 0CV 7 0CV C16 C16 C 0 1 Y N N 4.472 12.356 40.643 -2.834 0.453 -0.005 C16 0CV 8 0CV C13 C13 C 0 1 Y N N 4.278 13.829 46.669 3.162 -1.221 0.005 C13 0CV 9 0CV C12 C12 C 0 1 Y N N 3.534 14.890 44.859 1.195 -2.415 0.000 C12 0CV 10 0CV C2 C2 C 0 1 N N N 4.848 10.381 45.018 0.872 2.004 -1.212 C2 0CV 11 0CV C6 C6 C 0 1 N N N 6.972 11.740 44.461 0.867 2.005 1.209 C6 0CV 12 0CV C3 C3 C 0 1 N N N 5.747 9.422 45.788 1.478 3.410 -1.211 C3 0CV 13 0CV C5 C5 C 0 1 N N N 7.769 10.699 45.211 1.472 3.411 1.209 C5 0CV 14 0CV C23 C23 C 0 1 N N N 2.614 15.667 40.711 -2.867 -3.328 -0.002 C23 0CV 15 0CV C19 C19 C 0 1 N N N 4.890 13.005 47.730 4.151 -0.084 0.007 C19 0CV 16 0CV C22 C22 C 0 1 N N N 5.855 10.567 39.787 -5.128 1.081 0.015 C22 0CV 17 0CV N18 N18 N 0 1 Y N N 3.700 14.967 47.032 3.452 -2.490 0.005 N18 0CV 18 0CV N17 N17 N 0 1 Y N N 3.221 15.629 45.914 2.281 -3.253 0.002 N17 0CV 19 0CV N14 N14 N 0 1 Y N N 3.252 15.120 43.593 -0.109 -2.635 -0.003 N14 0CV 20 0CV N1 N1 N 0 1 N N N 5.508 11.627 44.703 1.298 1.290 -0.001 N1 0CV 21 0CV N4 N4 N 0 1 N N N 7.073 9.390 45.094 1.046 4.126 -0.002 N4 0CV 22 0CV O21 O21 O 0 1 N N N 4.817 11.523 39.612 -3.750 1.459 0.002 O21 0CV 23 0CV H11 H11 H 0 1 N N N 5.244 11.241 42.288 -1.176 1.783 -0.006 H11 0CV 24 0CV H20 H20 H 0 1 N N N 3.515 13.650 39.225 -4.325 -1.090 0.001 H20 0CV 25 0CV H21 H21 H 0 1 N N N 3.959 10.597 45.628 -0.215 2.077 -1.228 H21 0CV 26 0CV H22 H22 H 0 1 N N N 4.540 9.898 44.079 1.214 1.462 -2.093 H22 0CV 27 0CV H62 H62 H 0 1 N N N 7.161 11.619 43.384 1.205 1.463 2.092 H62 0CV 28 0CV H61 H61 H 0 1 N N N 7.306 12.738 44.782 -0.221 2.078 1.220 H61 0CV 29 0CV H32 H32 H 0 1 N N N 5.873 9.775 46.822 2.565 3.337 -1.223 H32 0CV 30 0CV H31 H31 H 0 1 N N N 5.303 8.416 45.795 1.140 3.952 -2.095 H31 0CV 31 0CV H51 H51 H 0 1 N N N 8.777 10.622 44.778 1.131 3.954 2.091 H51 0CV 32 0CV H52 H52 H 0 1 N N N 7.846 10.984 46.271 2.560 3.339 1.226 H52 0CV 33 0CV H233 H233 H 0 0 N N N 1.533 15.464 40.705 -2.995 -3.672 -1.028 H233 0CV 34 0CV H232 H232 H 0 0 N N N 2.822 16.524 41.369 -2.140 -3.961 0.506 H232 0CV 35 0CV H231 H231 H 0 0 N N N 2.949 15.899 39.689 -3.822 -3.381 0.521 H231 0CV 36 0CV H193 H193 H 0 0 N N N 4.757 13.501 48.703 4.387 0.191 1.035 H193 0CV 37 0CV H191 H191 H 0 0 N N N 4.405 12.018 47.753 5.062 -0.393 -0.505 H191 0CV 38 0CV H192 H192 H 0 0 N N N 5.964 12.882 47.525 3.719 0.774 -0.508 H192 0CV 39 0CV H221 H221 H 0 0 N N N 5.988 9.994 38.857 -5.350 0.489 -0.873 H221 0CV 40 0CV H223 H223 H 0 0 N N N 6.793 11.086 40.035 -5.334 0.490 0.907 H223 0CV 41 0CV H222 H222 H 0 0 N N N 5.588 9.881 40.605 -5.750 1.976 0.020 H222 0CV 42 0CV H17 H17 H 0 1 N N N 2.731 16.501 45.904 2.243 -4.222 0.002 H17 0CV 43 0CV H1 H1 H 0 1 N N N 6.931 9.181 44.127 0.048 4.270 -0.004 H1 0CV 44 # 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 0CV O21 C22 SING N N 1 0CV O21 C16 SING N N 2 0CV C20 C16 DOUB Y N 3 0CV C20 C15 SING Y N 4 0CV C16 C11 SING Y N 5 0CV C23 C15 SING N N 6 0CV C15 C10 DOUB Y N 7 0CV C11 C8 DOUB Y N 8 0CV C10 C8 SING Y N 9 0CV C10 N14 SING Y N 10 0CV C8 C7 SING Y N 11 0CV N14 C12 DOUB Y N 12 0CV C7 N1 SING N N 13 0CV C7 C9 DOUB Y N 14 0CV C6 N1 SING N N 15 0CV C6 C5 SING N N 16 0CV N1 C2 SING N N 17 0CV C12 C9 SING Y N 18 0CV C12 N17 SING Y N 19 0CV C2 C3 SING N N 20 0CV N4 C5 SING N N 21 0CV N4 C3 SING N N 22 0CV C9 C13 SING Y N 23 0CV N17 N18 SING Y N 24 0CV C13 N18 DOUB Y N 25 0CV C13 C19 SING N N 26 0CV C11 H11 SING N N 27 0CV C20 H20 SING N N 28 0CV C2 H21 SING N N 29 0CV C2 H22 SING N N 30 0CV C6 H62 SING N N 31 0CV C6 H61 SING N N 32 0CV C3 H32 SING N N 33 0CV C3 H31 SING N N 34 0CV C5 H51 SING N N 35 0CV C5 H52 SING N N 36 0CV C23 H233 SING N N 37 0CV C23 H232 SING N N 38 0CV C23 H231 SING N N 39 0CV C19 H193 SING N N 40 0CV C19 H191 SING N N 41 0CV C19 H192 SING N N 42 0CV C22 H221 SING N N 43 0CV C22 H223 SING N N 44 0CV C22 H222 SING N N 45 0CV N17 H17 SING N N 46 0CV N4 H1 SING N N 47 # 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 0CV SMILES ACDLabs 12.01 "n2c1c(cc(OC)cc1c(c3c2nnc3C)N4CCNCC4)C" 0CV InChI InChI 1.03 "InChI=1S/C17H21N5O/c1-10-8-12(23-3)9-13-15(10)19-17-14(11(2)20-21-17)16(13)22-6-4-18-5-7-22/h8-9,18H,4-7H2,1-3H3,(H,19,20,21)" 0CV InChIKey InChI 1.03 LRBQTFPUUPFJQW-UHFFFAOYSA-N 0CV SMILES_CANONICAL CACTVS 3.370 "COc1cc(C)c2nc3[nH]nc(C)c3c(N4CCNCC4)c2c1" 0CV SMILES CACTVS 3.370 "COc1cc(C)c2nc3[nH]nc(C)c3c(N4CCNCC4)c2c1" 0CV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc2c1nc3c(c2N4CCNCC4)c(n[nH]3)C)OC" 0CV SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc2c1nc3c(c2N4CCNCC4)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 0CV "SYSTEMATIC NAME" ACDLabs 12.01 "6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline" 0CV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-methoxy-3,8-dimethyl-4-piperazin-1-yl-1H-pyrazolo[3,4-b]quinoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0CV "Create component" 2011-12-09 RCSB #