data_6KP # _chem_comp.id 6KP _chem_comp.name "7-fluoro-4-(5-methyl-3H-imidazo[4,5-b]pyridin-6-yl)-2,4-dihydropyrazolo[4,3-b]indole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 F N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-22 _chem_comp.pdbx_modified_date 2016-05-20 _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 306.297 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6KP _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 5JFR _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 6KP N3 N1 N 0 1 Y N N 14.043 -32.166 -17.746 2.923 -0.211 -1.491 N3 6KP 1 6KP C4 C1 C 0 1 Y N N 13.241 -32.796 -16.900 3.698 -0.431 -0.441 C4 6KP 2 6KP C7 C2 C 0 1 Y N N 11.644 -33.855 -15.798 5.281 -0.848 1.043 C7 6KP 3 6KP C10 C3 C 0 1 Y N N 14.943 -32.599 -15.170 1.813 -0.083 1.030 C10 6KP 4 6KP N12 N2 N 0 1 Y N N 17.045 -31.469 -15.718 -0.320 0.435 0.013 N12 6KP 5 6KP C13 C4 C 0 1 Y N N 17.459 -30.129 -15.595 -0.852 1.719 0.132 C13 6KP 6 6KP C20 C5 C 0 1 Y N N 20.424 -32.059 -14.708 -3.752 -0.563 0.215 C20 6KP 7 6KP C21 C6 C 0 1 Y N N 20.504 -33.433 -14.677 -3.720 -1.941 0.128 C21 6KP 8 6KP C24 C7 C 0 1 Y N N 18.220 -33.689 -15.352 -1.325 -1.896 -0.053 C24 6KP 9 6KP C1 C8 C 0 1 N N N 16.029 -31.029 -18.494 0.808 0.306 -2.591 C1 6KP 10 6KP C2 C9 C 0 1 Y N N 15.245 -31.734 -17.406 1.643 0.065 -1.360 C2 6KP 11 6KP N5 N3 N 0 1 Y N N 11.965 -33.324 -17.013 5.036 -0.732 -0.291 N5 6KP 12 6KP N8 N4 N 0 1 Y N N 12.638 -33.691 -14.963 4.188 -0.638 1.717 N8 6KP 13 6KP C9 C10 C 0 1 Y N N 13.662 -33.036 -15.574 3.169 -0.375 0.860 C9 6KP 14 6KP C11 C11 C 0 1 Y N N 15.747 -31.923 -16.097 1.045 0.139 -0.104 C11 6KP 15 6KP C14 C12 C 0 1 Y N N 17.026 -28.788 -15.733 -0.546 3.042 0.189 C14 6KP 16 6KP N15 N5 N 0 1 Y N N 18.025 -27.982 -15.434 -1.700 3.733 0.319 N15 6KP 17 6KP N16 N6 N 0 1 Y N N 19.166 -28.763 -15.109 -2.759 2.817 0.345 N16 6KP 18 6KP C18 C13 C 0 1 Y N N 18.796 -30.085 -15.207 -2.259 1.605 0.233 C18 6KP 19 6KP C19 C14 C 0 1 Y N N 19.215 -31.479 -15.076 -2.564 0.161 0.168 C19 6KP 20 6KP F22 F1 F 0 1 N N N 21.668 -33.988 -14.329 -4.872 -2.646 0.174 F22 6KP 21 6KP C23 C15 C 0 1 Y N N 19.432 -34.247 -15.003 -2.508 -2.603 -0.005 C23 6KP 22 6KP C25 C16 C 0 1 Y N N 18.095 -32.299 -15.391 -1.339 -0.507 0.033 C25 6KP 23 6KP H1 H1 H 0 1 N N N 10.708 -34.339 -15.561 6.241 -1.080 1.478 H1 6KP 24 6KP H2 H2 H 0 1 N N N 15.296 -32.782 -14.166 1.375 -0.033 2.016 H2 6KP 25 6KP H3 H3 H 0 1 N N N 21.277 -31.448 -14.453 -4.696 -0.049 0.318 H3 6KP 26 6KP H4 H4 H 0 1 N N N 17.377 -34.320 -15.592 -0.387 -2.420 -0.156 H4 6KP 27 6KP H5 H5 H 0 1 N N N 15.431 -31.000 -19.417 0.386 -0.639 -2.934 H5 6KP 28 6KP H6 H6 H 0 1 N N N 16.258 -30.002 -18.174 0.001 0.999 -2.353 H6 6KP 29 6KP H7 H7 H 0 1 N N N 16.967 -31.573 -18.681 1.433 0.731 -3.376 H7 6KP 30 6KP H8 H8 H 0 1 N N N 11.389 -33.317 -17.830 5.684 -0.842 -1.005 H8 6KP 31 6KP H10 H10 H 0 1 N N N 16.037 -28.476 -16.035 0.446 3.467 0.140 H10 6KP 32 6KP H11 H11 H 0 1 N N N 17.986 -26.983 -15.436 -1.781 4.697 0.385 H11 6KP 33 6KP H12 H12 H 0 1 N N N 19.545 -35.321 -14.984 -2.491 -3.681 -0.071 H12 6KP 34 # 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 6KP C1 C2 SING N N 1 6KP N3 C2 DOUB Y N 2 6KP N3 C4 SING Y N 3 6KP C2 C11 SING Y N 4 6KP N5 C4 SING Y N 5 6KP N5 C7 SING Y N 6 6KP C4 C9 DOUB Y N 7 6KP C11 N12 SING N N 8 6KP C11 C10 DOUB Y N 9 6KP C7 N8 DOUB Y N 10 6KP C14 C13 DOUB Y N 11 6KP C14 N15 SING Y N 12 6KP N12 C13 SING Y N 13 6KP N12 C25 SING Y N 14 6KP C13 C18 SING Y N 15 6KP C9 C10 SING Y N 16 6KP C9 N8 SING Y N 17 6KP N15 N16 SING Y N 18 6KP C25 C24 DOUB Y N 19 6KP C25 C19 SING Y N 20 6KP C24 C23 SING Y N 21 6KP C18 N16 DOUB Y N 22 6KP C18 C19 SING Y N 23 6KP C19 C20 DOUB Y N 24 6KP C23 C21 DOUB Y N 25 6KP C20 C21 SING Y N 26 6KP C21 F22 SING N N 27 6KP C7 H1 SING N N 28 6KP C10 H2 SING N N 29 6KP C20 H3 SING N N 30 6KP C24 H4 SING N N 31 6KP C1 H5 SING N N 32 6KP C1 H6 SING N N 33 6KP C1 H7 SING N N 34 6KP N5 H8 SING N N 35 6KP C14 H10 SING N N 36 6KP N15 H11 SING N N 37 6KP C23 H12 SING N N 38 # 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 6KP SMILES ACDLabs 12.01 "n1c(C)c(cc2c1ncn2)n4c3c(nnc3)c5cc(F)ccc45" 6KP InChI InChI 1.03 "InChI=1S/C16H11FN6/c1-8-13(5-11-16(21-8)19-7-18-11)23-12-3-2-9(17)4-10(12)15-14(23)6-20-22-15/h2-7H,1H3,(H,20,22)(H,18,19,21)" 6KP InChIKey InChI 1.03 BGVWCIRYUNODHW-UHFFFAOYSA-N 6KP SMILES_CANONICAL CACTVS 3.385 "Cc1nc2[nH]cnc2cc1n3c4c[nH]nc4c5cc(F)ccc35" 6KP SMILES CACTVS 3.385 "Cc1nc2[nH]cnc2cc1n3c4c[nH]nc4c5cc(F)ccc35" 6KP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c(cc2c(n1)[nH]cn2)n3c4ccc(cc4c5c3c[nH]n5)F" 6KP SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(cc2c(n1)[nH]cn2)n3c4ccc(cc4c5c3c[nH]n5)F" # 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 6KP "SYSTEMATIC NAME" ACDLabs 12.01 "7-fluoro-4-(5-methyl-3H-imidazo[4,5-b]pyridin-6-yl)-2,4-dihydropyrazolo[4,3-b]indole" 6KP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "7-fluoranyl-4-(5-methyl-3~{H}-imidazo[4,5-b]pyridin-6-yl)-2~{H}-pyrazolo[4,3-b]indole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6KP "Create component" 2016-04-22 RCSB 6KP "Initial release" 2016-05-25 RCSB #