data_28D # _chem_comp.id 28D _chem_comp.name "(2Z)-2-(1H-1,2,4-triazol-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-09 _chem_comp.pdbx_modified_date 2014-10-17 _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 402.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 28D _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 4MAO _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 28D C01 C01 C 0 1 N N N 3.771 10.848 -19.973 -4.196 -1.480 -0.646 C01 28D 1 28D C02 C02 C 0 1 N N N 2.810 11.924 -19.601 -4.866 -2.671 -1.075 C02 28D 2 28D N03 N03 N 0 1 N N N 2.096 12.754 -19.291 -5.397 -3.616 -1.416 N03 28D 3 28D N04 N04 N 0 1 Y N N 3.110 9.871 -20.815 -4.902 -0.495 0.057 N04 28D 4 28D C05 C05 C 0 1 Y N N 3.238 8.485 -20.676 -6.020 0.140 -0.344 C05 28D 5 28D N06 N06 N 0 1 Y N N 2.493 7.918 -21.651 -6.366 0.984 0.594 N06 28D 6 28D C07 C07 C 0 1 Y N N 1.924 8.940 -22.387 -5.498 0.919 1.603 C07 28D 7 28D N08 N08 N 0 1 Y N N 2.319 10.150 -21.854 -4.587 0.023 1.324 N08 28D 8 28D C09 C09 C 0 1 N N N 4.992 11.417 -20.653 -2.880 -1.309 -0.915 C09 28D 9 28D C10 C10 C 0 1 Y N N 6.004 10.320 -20.634 -2.230 -0.023 -0.618 C10 28D 10 28D C11 C11 C 0 1 Y N N 6.495 9.895 -19.399 -2.997 1.152 -0.552 C11 28D 11 28D C12 C12 C 0 1 Y N N 7.432 8.857 -19.334 -2.409 2.349 -0.278 C12 28D 12 28D C13 C13 C 0 1 Y N N 7.852 8.264 -20.518 -1.033 2.422 -0.059 C13 28D 13 28D N14 N14 N 0 1 Y N N 8.755 7.240 -20.767 -0.180 3.455 0.229 N14 28D 14 28D N15 N15 N 0 1 Y N N 8.870 6.966 -22.049 1.123 2.960 0.349 N15 28D 15 28D C16 C16 C 0 1 Y N N 8.044 7.818 -22.680 1.130 1.665 0.150 C16 28D 16 28D C17 C17 C 0 1 Y N N 7.826 7.878 -24.179 2.318 0.779 0.191 C17 28D 17 28D C18 C18 C 0 1 Y N N 6.447 8.135 -24.695 3.552 1.245 -0.260 C18 28D 18 28D C19 C19 C 0 1 Y N N 6.225 8.186 -26.053 4.660 0.416 -0.220 C19 28D 19 28D O20 O20 O 0 1 N N N 4.944 8.423 -26.497 5.864 0.870 -0.660 O20 28D 20 28D C21 C21 C 0 1 N N N 4.668 9.677 -27.018 5.912 2.211 -1.150 C21 28D 21 28D C22 C22 C 0 1 Y N N 7.369 7.994 -27.023 4.543 -0.880 0.270 C22 28D 22 28D O23 O23 O 0 1 N N N 7.109 8.050 -28.388 5.632 -1.695 0.304 O23 28D 23 28D C24 C24 C 0 1 N N N 6.492 6.972 -29.024 5.878 -2.497 -0.852 C24 28D 24 28D C25 C25 C 0 1 Y N N 8.640 7.761 -26.533 3.312 -1.347 0.721 C25 28D 25 28D O26 O26 O 0 1 N N N 9.731 7.561 -27.357 3.200 -2.614 1.200 O26 28D 26 28D C27 C27 C 0 1 N N N 10.792 8.428 -27.285 1.906 -3.027 1.646 C27 28D 27 28D C28 C28 C 0 1 Y N N 8.872 7.698 -25.039 2.203 -0.519 0.687 C28 28D 28 28D C29 C29 C 0 1 Y N N 7.340 8.694 -21.755 -0.252 1.252 -0.122 C29 28D 29 28D C30 C30 C 0 1 Y N N 6.410 9.723 -21.832 -0.856 0.027 -0.398 C30 28D 30 28D H051 H051 H 0 0 N N N 3.822 7.966 -19.930 -6.540 -0.020 -1.277 H051 28D 31 28D H071 H071 H 0 0 N N N 1.275 8.812 -23.241 -5.545 1.506 2.509 H071 28D 32 28D H091 H091 H 0 0 N N N 5.109 12.408 -21.066 -2.307 -2.116 -1.347 H091 28D 33 28D H111 H111 H 0 0 N N N 6.151 10.368 -18.491 -4.063 1.105 -0.719 H111 28D 34 28D H121 H121 H 0 0 N N N 7.820 8.524 -18.383 -3.010 3.245 -0.230 H121 28D 35 28D H141 H141 H 0 0 N N N 9.263 6.762 -20.050 -0.438 4.384 0.333 H141 28D 36 28D H181 H181 H 0 0 N N N 5.628 8.280 -24.006 3.644 2.251 -0.641 H181 28D 37 28D H213 H213 H 0 0 N N N 3.614 9.721 -27.330 6.928 2.445 -1.468 H213 28D 38 28D H211 H211 H 0 0 N N N 4.855 10.442 -26.250 5.234 2.313 -1.997 H211 28D 39 28D H212 H212 H 0 0 N N N 5.316 9.863 -27.887 5.612 2.898 -0.358 H212 28D 40 28D H243 H243 H 0 0 N N N 6.370 7.198 -30.094 6.774 -3.098 -0.693 H243 28D 41 28D H241 H241 H 0 0 N N N 7.115 6.073 -28.908 5.027 -3.154 -1.027 H241 28D 42 28D H242 H242 H 0 0 N N N 5.505 6.796 -28.572 6.023 -1.851 -1.718 H242 28D 43 28D H273 H273 H 0 0 N N N 11.566 8.122 -28.004 1.577 -2.377 2.457 H273 28D 44 28D H272 H272 H 0 0 N N N 10.451 9.446 -27.525 1.199 -2.963 0.819 H272 28D 45 28D H271 H271 H 0 0 N N N 11.210 8.412 -26.268 1.956 -4.056 2.002 H271 28D 46 28D H281 H281 H 0 0 N N N 9.863 7.511 -24.653 1.248 -0.881 1.037 H281 28D 47 28D H301 H301 H 0 0 N N N 6.015 10.050 -22.782 -0.263 -0.875 -0.442 H301 28D 48 # 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 28D C24 O23 SING N N 1 28D O23 C22 SING N N 2 28D O26 C27 SING N N 3 28D O26 C25 SING N N 4 28D C22 C25 DOUB Y N 5 28D C22 C19 SING Y N 6 28D C21 O20 SING N N 7 28D C25 C28 SING Y N 8 28D O20 C19 SING N N 9 28D C19 C18 DOUB Y N 10 28D C28 C17 DOUB Y N 11 28D C18 C17 SING Y N 12 28D C17 C16 SING N N 13 28D C16 N15 DOUB Y N 14 28D C16 C29 SING Y N 15 28D C07 N08 DOUB Y N 16 28D C07 N06 SING Y N 17 28D N15 N14 SING Y N 18 28D N08 N04 SING Y N 19 28D C30 C29 DOUB Y N 20 28D C30 C10 SING Y N 21 28D C29 C13 SING Y N 22 28D N06 C05 DOUB Y N 23 28D N04 C05 SING Y N 24 28D N04 C01 SING N N 25 28D N14 C13 SING Y N 26 28D C09 C10 SING N N 27 28D C09 C01 DOUB N Z 28 28D C10 C11 DOUB Y N 29 28D C13 C12 DOUB Y N 30 28D C01 C02 SING N N 31 28D C02 N03 TRIP N N 32 28D C11 C12 SING Y N 33 28D C05 H051 SING N N 34 28D C07 H071 SING N N 35 28D C09 H091 SING N N 36 28D C11 H111 SING N N 37 28D C12 H121 SING N N 38 28D N14 H141 SING N N 39 28D C18 H181 SING N N 40 28D C21 H213 SING N N 41 28D C21 H211 SING N N 42 28D C21 H212 SING N N 43 28D C24 H243 SING N N 44 28D C24 H241 SING N N 45 28D C24 H242 SING N N 46 28D C27 H273 SING N N 47 28D C27 H272 SING N N 48 28D C27 H271 SING N N 49 28D C28 H281 SING N N 50 28D C30 H301 SING N N 51 # 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 28D SMILES ACDLabs 12.01 "N#C/C(n1ncnc1)=C/c2cc3c(cc2)nnc3c4cc(OC)c(OC)c(OC)c4" 28D InChI InChI 1.03 "InChI=1S/C21H18N6O3/c1-28-18-8-14(9-19(29-2)21(18)30-3)20-16-7-13(4-5-17(16)25-26-20)6-15(10-22)27-12-23-11-24-27/h4-9,11-12H,1-3H3,(H,25,26)" 28D InChIKey InChI 1.03 KVQZHZNPPJMLLH-UHFFFAOYSA-N 28D SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(\C=C(\C#N)n4cncn4)cc23" 28D SMILES CACTVS 3.385 "COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(C=C(C#N)n4cncn4)cc23" 28D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(cc(c1OC)OC)c2c3cc(ccc3[nH]n2)C=C(C#N)n4cncn4" 28D SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc(cc(c1OC)OC)c2c3cc(ccc3[nH]n2)C=C(C#N)n4cncn4" # 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 28D "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-2-(1H-1,2,4-triazol-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enenitrile" 28D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(1,2,4-triazol-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 28D "Create component" 2013-09-09 RCSB 28D "Initial release" 2014-10-22 RCSB #