data_4L6 # _chem_comp.id 4L6 _chem_comp.name "4-amino-8-(5-methyl-1H-indazol-6-yl)cinnoline-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-07 _chem_comp.pdbx_modified_date 2015-06-26 _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 318.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4L6 _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 4Z3V _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 4L6 C1 C1 C 0 1 N N N -20.646 -9.934 4.190 0.957 0.407 2.399 C1 4L6 1 4L6 C2 C2 C 0 1 Y N N -21.707 -9.160 4.952 1.974 0.275 1.295 C2 4L6 2 4L6 C3 C3 C 0 1 Y N N -21.862 -9.440 6.285 3.155 0.946 1.382 C3 4L6 3 4L6 C4 C4 C 0 1 Y N N -22.841 -8.733 7.018 4.106 0.827 0.358 C4 4L6 4 4L6 C5 C5 C 0 1 Y N N -23.255 -8.761 8.379 5.393 1.381 0.157 C5 4L6 5 4L6 N6 N6 N 0 1 Y N N -24.216 -7.889 8.537 5.863 0.946 -0.976 N6 4L6 6 4L6 N7 N7 N 0 1 Y N N -24.498 -7.247 7.331 4.930 0.094 -1.579 N7 4L6 7 4L6 C9 C9 C 0 1 Y N N -23.646 -7.759 6.375 3.834 0.013 -0.759 C9 4L6 8 4L6 C10 C10 C 0 1 Y N N -23.482 -7.489 5.020 2.624 -0.668 -0.837 C10 4L6 9 4L6 C11 C11 C 0 1 Y N N -22.514 -8.182 4.306 1.698 -0.541 0.190 C11 4L6 10 4L6 C12 C12 C 0 1 Y N N -22.356 -7.866 2.857 0.410 -1.268 0.114 C12 4L6 11 4L6 C13 C13 C 0 1 Y N N -23.270 -8.318 1.908 0.385 -2.654 0.146 C13 4L6 12 4L6 C14 C14 C 0 1 Y N N -23.107 -8.025 0.559 -0.817 -3.345 0.076 C14 4L6 13 4L6 C15 C15 C 0 1 Y N N -22.053 -7.270 0.098 -2.005 -2.680 -0.026 C15 4L6 14 4L6 C16 C16 C 0 1 Y N N -21.100 -6.808 1.027 -2.021 -1.281 -0.060 C16 4L6 15 4L6 C17 C17 C 0 1 Y N N -19.970 -6.037 0.606 -3.229 -0.548 -0.164 C17 4L6 16 4L6 N18 N18 N 0 1 N N N -19.768 -5.730 -0.727 -4.450 -1.183 -0.237 N18 4L6 17 4L6 C19 C19 C 0 1 Y N N -19.079 -5.645 1.621 -3.129 0.850 -0.190 C19 4L6 18 4L6 N20 N20 N 0 1 Y N N -19.308 -5.982 2.900 -1.933 1.437 -0.118 N20 4L6 19 4L6 N21 N21 N 0 1 Y N N -20.336 -6.659 3.283 -0.834 0.780 -0.024 N21 4L6 20 4L6 C22 C22 C 0 1 Y N N -21.247 -7.099 2.406 -0.807 -0.557 0.015 C22 4L6 21 4L6 C23 C23 C 0 1 N N N -17.843 -4.889 1.347 -4.347 1.673 -0.298 C23 4L6 22 4L6 N24 N24 N 0 1 N N N -16.907 -4.841 2.324 -4.247 3.010 -0.435 N24 4L6 23 4L6 O25 O25 O 0 1 N N N -17.645 -4.356 0.261 -5.443 1.146 -0.262 O25 4L6 24 4L6 H1 H1 H 0 1 N N N -19.690 -9.392 4.239 0.291 1.243 2.182 H1 4L6 25 4L6 H1A H1A H 0 1 N N N -20.526 -10.931 4.640 0.376 -0.512 2.470 H1A 4L6 26 4L6 H1B H1B H 0 1 N N N -20.954 -10.040 3.139 1.469 0.586 3.345 H1B 4L6 27 4L6 H3 H3 H 0 1 N N N -21.247 -10.187 6.766 3.360 1.569 2.239 H3 4L6 28 4L6 H5 H5 H 0 1 N N N -22.845 -9.395 9.151 5.901 2.054 0.832 H5 4L6 29 4L6 H10 H10 H 0 1 N N N -24.099 -6.750 4.530 2.408 -1.294 -1.689 H10 4L6 30 4L6 H13 H13 H 0 1 N N N -24.119 -8.905 2.225 1.312 -3.202 0.226 H13 4L6 31 4L6 H14 H14 H 0 1 N N N -23.830 -8.402 -0.149 -0.812 -4.425 0.102 H14 4L6 32 4L6 H15 H15 H 0 1 N N N -21.958 -7.037 -0.952 -2.931 -3.233 -0.080 H15 4L6 33 4L6 HN18 HN18 H 0 0 N N N -18.932 -5.189 -0.822 -4.491 -2.150 -0.295 HN18 4L6 34 4L6 HN1A HN1A H 0 0 N N N -19.679 -6.575 -1.254 -5.268 -0.662 -0.229 HN1A 4L6 35 4L6 HN24 HN24 H 0 0 N N N -16.041 -4.367 2.164 -3.374 3.431 -0.463 HN24 4L6 36 4L6 HN2A HN2A H 0 0 N N N -17.081 -5.280 3.205 -5.049 3.552 -0.506 HN2A 4L6 37 4L6 H7 H7 H 0 1 N N N -25.193 -6.543 7.186 5.040 -0.360 -2.430 H7 4L6 38 # 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 4L6 C1 C2 SING N N 1 4L6 C1 H1 SING N N 2 4L6 C1 H1A SING N N 3 4L6 C1 H1B SING N N 4 4L6 C11 C2 SING Y N 5 4L6 C2 C3 DOUB Y N 6 4L6 C3 C4 SING Y N 7 4L6 C3 H3 SING N N 8 4L6 C9 C4 DOUB Y N 9 4L6 C4 C5 SING Y N 10 4L6 C5 N6 DOUB Y N 11 4L6 C5 H5 SING N N 12 4L6 N7 N6 SING Y N 13 4L6 C9 N7 SING Y N 14 4L6 C10 C9 SING Y N 15 4L6 C11 C10 DOUB Y N 16 4L6 C10 H10 SING N N 17 4L6 C12 C11 SING N N 18 4L6 C13 C12 DOUB Y N 19 4L6 C22 C12 SING Y N 20 4L6 C14 C13 SING Y N 21 4L6 C13 H13 SING N N 22 4L6 C15 C14 DOUB Y N 23 4L6 C14 H14 SING N N 24 4L6 C15 C16 SING Y N 25 4L6 C15 H15 SING N N 26 4L6 C17 C16 DOUB Y N 27 4L6 C16 C22 SING Y N 28 4L6 N18 C17 SING N N 29 4L6 C17 C19 SING Y N 30 4L6 N18 HN18 SING N N 31 4L6 N18 HN1A SING N N 32 4L6 C23 C19 SING N N 33 4L6 C19 N20 DOUB Y N 34 4L6 N20 N21 SING Y N 35 4L6 C22 N21 DOUB Y N 36 4L6 O25 C23 DOUB N N 37 4L6 C23 N24 SING N N 38 4L6 N24 HN24 SING N N 39 4L6 N24 HN2A SING N N 40 4L6 N7 H7 SING N N 41 # 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 4L6 SMILES ACDLabs 12.01 "Cc2cc1cnnc1cc2c3cccc4c3nnc(c4N)C(N)=O" 4L6 InChI InChI 1.03 "InChI=1S/C17H14N6O/c1-8-5-9-7-20-21-13(9)6-12(8)10-3-2-4-11-14(18)16(17(19)24)23-22-15(10)11/h2-7H,1H3,(H2,18,22)(H2,19,24)(H,20,21)" 4L6 InChIKey InChI 1.03 PTHVKCSYXICMAR-UHFFFAOYSA-N 4L6 SMILES_CANONICAL CACTVS 3.385 "Cc1cc2cn[nH]c2cc1c3cccc4c(N)c(nnc34)C(N)=O" 4L6 SMILES CACTVS 3.385 "Cc1cc2cn[nH]c2cc1c3cccc4c(N)c(nnc34)C(N)=O" 4L6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc2cn[nH]c2cc1c3cccc4c3nnc(c4N)C(=O)N" 4L6 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc2cn[nH]c2cc1c3cccc4c3nnc(c4N)C(=O)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 4L6 "SYSTEMATIC NAME" ACDLabs 12.01 "4-amino-8-(5-methyl-1H-indazol-6-yl)cinnoline-3-carboxamide" 4L6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-azanyl-8-(5-methyl-1H-indazol-6-yl)cinnoline-3-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 4L6 "Create component" 2015-04-07 RCSB 4L6 "Other modification" 2015-04-07 RCSB 4L6 "Initial release" 2015-07-01 RCSB #