data_17P # _chem_comp.id 17P _chem_comp.name "1-(cyclohexylamino)-7-(1-methyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-08 _chem_comp.pdbx_modified_date 2012-03-16 _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 388.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 17P _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 3RVG _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 17P C C C 0 1 Y N N -24.433 -35.363 6.077 0.489 0.119 -0.066 C 17P 1 17P C1 C1 C 0 1 Y N N -23.517 -36.340 5.324 1.362 1.217 -0.006 C1 17P 2 17P N N N 0 1 Y N N -24.423 -37.167 4.492 0.602 2.375 0.006 N 17P 3 17P C2 C2 C 0 1 Y N N -25.832 -36.983 4.894 -0.733 2.070 -0.044 C2 17P 4 17P C3 C3 C 0 1 Y N N -25.851 -35.938 5.992 -0.873 0.676 -0.096 C3 17P 5 17P C4 C4 C 0 1 Y N N -27.007 -37.913 4.681 -1.907 2.853 -0.056 C4 17P 6 17P C5 C5 C 0 1 Y N N -28.341 -37.336 5.099 -3.143 2.211 -0.114 C5 17P 7 17P N6 N6 N 0 1 Y N N -28.408 -36.032 5.766 -3.229 0.897 -0.156 N6 17P 8 17P C7 C7 C 0 1 Y N N -27.218 -35.465 6.442 -2.155 0.118 -0.153 C7 17P 9 17P C8 C8 C 0 1 Y N N -23.734 -34.320 6.943 0.997 -1.179 -0.091 C8 17P 10 17P C9 C9 C 0 1 Y N N -22.243 -34.523 7.155 2.346 -1.388 -0.057 C9 17P 11 17P C10 C10 C 0 1 Y N N -21.390 -35.023 5.988 3.224 -0.303 0.003 C10 17P 12 17P C11 C11 C 0 1 Y N N -22.006 -36.164 5.184 2.733 0.996 0.029 C11 17P 13 17P C12 C12 C 0 1 N N N -26.850 -39.021 3.683 -1.828 4.322 -0.009 C12 17P 14 17P N13 N13 N 0 1 N N N -27.379 -34.190 7.168 -2.304 -1.256 -0.205 N13 17P 15 17P C14 C14 C 0 1 N N N -28.724 -33.804 7.627 -3.644 -1.846 -0.265 C14 17P 16 17P C15 C15 C 0 1 N N N -28.639 -33.141 9.010 -3.564 -3.226 -0.920 C15 17P 17 17P C16 C16 C 0 1 N N N -29.974 -32.532 9.423 -4.963 -3.842 -0.983 C16 17P 18 17P C17 C17 C 0 1 N N N -30.537 -31.616 8.325 -5.522 -3.982 0.435 C17 17P 19 17P C18 C18 C 0 1 N N N -30.731 -32.408 7.039 -5.602 -2.602 1.090 C18 17P 20 17P C19 C19 C 0 1 N N N -29.384 -32.941 6.556 -4.203 -1.986 1.153 C19 17P 21 17P N20 N20 N 0 1 N N N -28.124 -39.570 3.156 -2.956 5.059 -0.021 N20 17P 22 17P O O O 0 1 N N N -25.604 -39.708 3.724 -0.744 4.872 0.042 O 17P 23 17P C21 C21 C 0 1 Y N N -19.869 -34.952 6.117 4.689 -0.540 0.040 C21 17P 24 17P C22 C22 C 0 1 Y N N -19.157 -35.070 7.454 5.310 -1.755 0.022 C22 17P 25 17P N23 N23 N 0 1 Y N N -17.728 -35.371 7.185 6.640 -1.534 0.069 N23 17P 26 17P N24 N24 N 0 1 Y N N -17.437 -35.382 5.776 6.852 -0.151 0.117 N24 17P 27 17P C25 C25 C 0 1 Y N N -18.747 -35.140 5.117 5.691 0.449 0.095 C25 17P 28 17P C26 C26 C 0 1 N N N -16.608 -35.269 8.194 7.682 -2.563 0.070 C26 17P 29 17P HN HN H 0 1 N N N -24.120 -37.771 3.755 0.964 3.275 0.045 HN 17P 30 17P H5 H5 H 0 1 N N N -29.249 -37.887 4.905 -4.047 2.802 -0.123 H5 17P 31 17P H8 H8 H 0 1 N N N -24.266 -33.488 7.379 0.322 -2.022 -0.137 H8 17P 32 17P H9 H9 H 0 1 N N N -21.793 -34.317 8.115 2.735 -2.395 -0.076 H9 17P 33 17P H11 H11 H 0 1 N N N -21.410 -36.808 4.554 3.415 1.832 0.075 H11 17P 34 17P HN13 HN13 H 0 0 N N N -26.807 -34.254 7.986 -1.521 -1.829 -0.202 HN13 17P 35 17P H14 H14 H 0 1 N N N -29.367 -34.686 7.763 -4.298 -1.202 -0.852 H14 17P 36 17P H15 H15 H 0 1 N N N -28.353 -33.902 9.751 -3.165 -3.127 -1.930 H15 17P 37 17P H15A H15A H 0 0 N N N -27.882 -32.344 8.974 -2.909 -3.870 -0.333 H15A 17P 38 17P H16 H16 H 0 1 N N N -30.692 -33.344 9.610 -5.618 -3.199 -1.570 H16 17P 39 17P H16A H16A H 0 0 N N N -29.826 -31.940 10.338 -4.906 -4.826 -1.449 H16A 17P 40 17P H17 H17 H 0 1 N N N -31.505 -31.209 8.651 -6.519 -4.422 0.390 H17 17P 41 17P H17A H17A H 0 0 N N N -29.832 -30.791 8.142 -4.867 -4.626 1.022 H17A 17P 42 17P H18 H18 H 0 1 N N N -31.411 -33.251 7.228 -6.257 -1.958 0.503 H18 17P 43 17P H18A H18A H 0 0 N N N -31.163 -31.753 6.268 -6.000 -2.702 2.100 H18A 17P 44 17P H19 H19 H 0 1 N N N -28.725 -32.091 6.325 -3.548 -2.630 1.740 H19 17P 45 17P H19A H19A H 0 0 N N N -29.543 -33.550 5.653 -4.259 -1.003 1.620 H19A 17P 46 17P HN20 HN20 H 0 0 N N N -28.154 -40.499 2.788 -3.821 4.621 -0.061 HN20 17P 47 17P HN2A HN2A H 0 0 N N N -28.953 -39.010 3.169 -2.904 6.027 0.011 HN2A 17P 48 17P H22 H22 H 0 1 N N N -19.610 -34.955 8.428 4.825 -2.719 -0.022 H22 17P 49 17P H25 H25 H 0 1 N N N -18.883 -35.102 4.046 5.528 1.516 0.116 H25 17P 50 17P H26 H26 H 0 1 N N N -15.644 -35.212 7.668 7.971 -2.788 -0.957 H26 17P 51 17P H26A H26A H 0 0 N N N -16.746 -34.364 8.804 8.550 -2.201 0.621 H26A 17P 52 17P H26B H26B H 0 0 N N N -16.619 -36.156 8.845 7.300 -3.467 0.546 H26B 17P 53 # 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 17P C1 C DOUB Y N 1 17P C3 C SING Y N 2 17P C C8 SING Y N 3 17P N C1 SING Y N 4 17P C11 C1 SING Y N 5 17P N C2 SING Y N 6 17P N HN SING N N 7 17P C4 C2 DOUB Y N 8 17P C2 C3 SING Y N 9 17P C3 C7 DOUB Y N 10 17P C12 C4 SING N N 11 17P C4 C5 SING Y N 12 17P C5 N6 DOUB Y N 13 17P C5 H5 SING N N 14 17P N6 C7 SING Y N 15 17P C7 N13 SING N N 16 17P C8 C9 DOUB Y N 17 17P C8 H8 SING N N 18 17P C10 C9 SING Y N 19 17P C9 H9 SING N N 20 17P C11 C10 DOUB Y N 21 17P C10 C21 SING N N 22 17P C11 H11 SING N N 23 17P N20 C12 SING N N 24 17P C12 O DOUB N N 25 17P N13 C14 SING N N 26 17P N13 HN13 SING N N 27 17P C19 C14 SING N N 28 17P C14 C15 SING N N 29 17P C14 H14 SING N N 30 17P C15 C16 SING N N 31 17P C15 H15 SING N N 32 17P C15 H15A SING N N 33 17P C17 C16 SING N N 34 17P C16 H16 SING N N 35 17P C16 H16A SING N N 36 17P C18 C17 SING N N 37 17P C17 H17 SING N N 38 17P C17 H17A SING N N 39 17P C19 C18 SING N N 40 17P C18 H18 SING N N 41 17P C18 H18A SING N N 42 17P C19 H19 SING N N 43 17P C19 H19A SING N N 44 17P N20 HN20 SING N N 45 17P N20 HN2A SING N N 46 17P C25 C21 SING Y N 47 17P C21 C22 DOUB Y N 48 17P N23 C22 SING Y N 49 17P C22 H22 SING N N 50 17P N24 N23 SING Y N 51 17P N23 C26 SING N N 52 17P C25 N24 DOUB Y N 53 17P C25 H25 SING N N 54 17P C26 H26 SING N N 55 17P C26 H26A SING N N 56 17P C26 H26B SING N N 57 # 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 17P SMILES ACDLabs 12.01 "O=C(N)c4cnc(NC1CCCCC1)c5c3c(cc(c2cn(nc2)C)cc3)nc45" 17P InChI InChI 1.03 "InChI=1S/C22H24N6O/c1-28-12-14(10-25-28)13-7-8-16-18(9-13)27-20-17(21(23)29)11-24-22(19(16)20)26-15-5-3-2-4-6-15/h7-12,15,27H,2-6H2,1H3,(H2,23,29)(H,24,26)" 17P InChIKey InChI 1.03 NSYNFVRSQTTZAL-UHFFFAOYSA-N 17P SMILES_CANONICAL CACTVS 3.370 "Cn1cc(cn1)c2ccc3c([nH]c4c(cnc(NC5CCCCC5)c34)C(N)=O)c2" 17P SMILES CACTVS 3.370 "Cn1cc(cn1)c2ccc3c([nH]c4c(cnc(NC5CCCCC5)c34)C(N)=O)c2" 17P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cn1cc(cn1)c2ccc3c(c2)[nH]c4c3c(ncc4C(=O)N)NC5CCCCC5" 17P SMILES "OpenEye OEToolkits" 1.7.2 "Cn1cc(cn1)c2ccc3c(c2)[nH]c4c3c(ncc4C(=O)N)NC5CCCCC5" # 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 17P "SYSTEMATIC NAME" ACDLabs 12.01 "1-(cyclohexylamino)-7-(1-methyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide" 17P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-(cyclohexylamino)-7-(1-methylpyrazol-4-yl)-5H-pyrido[4,3-b]indole-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 17P "Create component" 2011-06-08 RCSB #