data_95U # _chem_comp.id 95U _chem_comp.name "N-[3-(6-methyl-1H-indazol-3-yl)phenyl]prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-28 _chem_comp.pdbx_modified_date 2018-12-28 _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 277.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 95U _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 5Z1E _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 95U O21 O1 O 0 1 N N N 13.266 4.410 15.111 3.546 1.264 0.307 O21 95U 1 95U C18 C1 C 0 1 N N N 12.476 3.539 14.760 4.282 0.475 -0.254 C18 95U 2 95U C19 C2 C 0 1 N N N 12.950 2.124 14.689 5.659 0.866 -0.589 C19 95U 3 95U C20 C3 C 0 1 N N N 14.218 1.805 14.891 6.100 2.082 -0.279 C20 95U 4 95U N17 N1 N 0 1 N N N 11.210 3.783 14.361 3.837 -0.758 -0.563 N17 95U 5 95U C15 C4 C 0 1 Y N N 10.591 5.007 14.170 2.563 -1.166 -0.155 C15 95U 6 95U C16 C5 C 0 1 Y N N 11.094 6.275 14.548 1.523 -0.250 -0.114 C16 95U 7 95U C11 C6 C 0 1 Y N N 10.372 7.440 14.236 0.255 -0.661 0.294 C11 95U 8 95U C12 C7 C 0 1 Y N N 9.160 7.368 13.559 0.041 -1.989 0.659 C12 95U 9 95U C13 C8 C 0 1 Y N N 8.665 6.131 13.175 1.083 -2.894 0.616 C13 95U 10 95U C14 C9 C 0 1 Y N N 9.368 4.973 13.477 2.339 -2.489 0.206 C14 95U 11 95U C7 C10 C 0 1 Y N N 10.810 8.797 14.661 -0.862 0.312 0.340 C7 95U 12 95U N8 N2 N 0 1 Y N N 10.489 9.927 14.000 -0.771 1.582 0.656 N8 95U 13 95U N9 N3 N 0 1 Y N N 11.016 11.032 14.694 -2.033 2.181 0.590 N9 95U 14 95U C5 C11 C 0 1 Y N N 11.652 10.673 15.790 -2.961 1.244 0.214 C5 95U 15 95U C6 C12 C 0 1 Y N N 11.509 9.191 15.832 -2.269 0.032 0.036 C6 95U 16 95U C4 C13 C 0 1 Y N N 12.319 11.360 16.783 -4.336 1.284 -0.003 C4 95U 17 95U C3 C14 C 0 1 Y N N 12.859 10.634 17.822 -4.999 0.151 -0.380 C3 95U 18 95U C10 C15 C 0 1 N N N 13.558 11.412 18.891 -6.487 0.201 -0.614 C10 95U 19 95U C2 C16 C 0 1 Y N N 12.749 9.227 17.902 -4.317 -1.048 -0.552 C2 95U 20 95U C1 C17 C 0 1 Y N N 12.077 8.492 16.915 -2.967 -1.113 -0.357 C1 95U 21 95U H1 H1 H 0 1 N N N 12.239 1.342 14.467 6.313 0.166 -1.088 H1 95U 22 95U H2 H2 H 0 1 N N N 14.531 0.773 14.833 5.446 2.783 0.219 H2 95U 23 95U H3 H3 H 0 1 N N N 14.940 2.577 15.114 7.112 2.369 -0.525 H3 95U 24 95U H4 H4 H 0 1 N N N 10.647 2.977 14.180 4.400 -1.364 -1.070 H4 95U 25 95U H5 H5 H 0 1 N N N 12.033 6.347 15.076 1.694 0.778 -0.398 H5 95U 26 95U H6 H6 H 0 1 N N N 8.608 8.269 13.334 -0.940 -2.310 0.976 H6 95U 27 95U H7 H7 H 0 1 N N N 7.729 6.068 12.639 0.913 -3.924 0.895 H7 95U 28 95U H8 H8 H 0 1 N N N 8.964 4.019 13.171 3.150 -3.201 0.173 H8 95U 29 95U H10 H10 H 0 1 N N N 12.415 12.435 16.747 -4.878 2.210 0.127 H10 95U 30 95U H11 H11 H 0 1 N N N 12.836 11.694 19.672 -6.683 0.446 -1.657 H11 95U 31 95U H12 H12 H 0 1 N N N 14.353 10.794 19.333 -6.924 -0.770 -0.381 H12 95U 32 95U H13 H13 H 0 1 N N N 13.999 12.320 18.454 -6.930 0.962 0.028 H13 95U 33 95U H14 H14 H 0 1 N N N 13.191 8.708 18.740 -4.858 -1.933 -0.850 H14 95U 34 95U H15 H15 H 0 1 N N N 11.997 7.417 16.983 -2.443 -2.047 -0.494 H15 95U 35 95U H16 H16 H 0 1 N N N 10.919 11.980 14.390 -2.222 3.114 0.779 H16 95U 36 # 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 95U C13 C14 DOUB Y N 1 95U C13 C12 SING Y N 2 95U C14 C15 SING Y N 3 95U C12 C11 DOUB Y N 4 95U N8 C7 DOUB Y N 5 95U N8 N9 SING Y N 6 95U C15 N17 SING N N 7 95U C15 C16 DOUB Y N 8 95U C11 C16 SING Y N 9 95U C11 C7 SING N N 10 95U N17 C18 SING N N 11 95U C7 C6 SING Y N 12 95U C19 C18 SING N N 13 95U C19 C20 DOUB N N 14 95U N9 C5 SING Y N 15 95U C18 O21 DOUB N N 16 95U C5 C6 DOUB Y N 17 95U C5 C4 SING Y N 18 95U C6 C1 SING Y N 19 95U C4 C3 DOUB Y N 20 95U C1 C2 DOUB Y N 21 95U C3 C2 SING Y N 22 95U C3 C10 SING N N 23 95U C19 H1 SING N N 24 95U C20 H2 SING N N 25 95U C20 H3 SING N N 26 95U N17 H4 SING N N 27 95U C16 H5 SING N N 28 95U C12 H6 SING N N 29 95U C13 H7 SING N N 30 95U C14 H8 SING N N 31 95U C4 H10 SING N N 32 95U C10 H11 SING N N 33 95U C10 H12 SING N N 34 95U C10 H13 SING N N 35 95U C2 H14 SING N N 36 95U C1 H15 SING N N 37 95U N9 H16 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 95U SMILES ACDLabs 12.01 "O=C(\C=C)Nc3cc(c1c2c(nn1)cc(cc2)C)ccc3" 95U InChI InChI 1.03 "InChI=1S/C17H15N3O/c1-3-16(21)18-13-6-4-5-12(10-13)17-14-8-7-11(2)9-15(14)19-20-17/h3-10H,1H2,2H3,(H,18,21)(H,19,20)" 95U InChIKey InChI 1.03 YCMAZDUWLKXRRU-UHFFFAOYSA-N 95U SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2c([nH]nc2c3cccc(NC(=O)C=C)c3)c1" 95U SMILES CACTVS 3.385 "Cc1ccc2c([nH]nc2c3cccc(NC(=O)C=C)c3)c1" 95U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1)[nH]nc2c3cccc(c3)NC(=O)C=C" 95U SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1)[nH]nc2c3cccc(c3)NC(=O)C=C" # 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 95U "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(6-methyl-1H-indazol-3-yl)phenyl]prop-2-enamide" 95U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-(6-methyl-1~{H}-indazol-3-yl)phenyl]prop-2-enamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 95U "Create component" 2017-12-28 RCSB 95U "Initial release" 2019-01-02 RCSB #