data_JEE # _chem_comp.id JEE _chem_comp.name "5-azanyl-3-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 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 2019-02-19 _chem_comp.pdbx_modified_date 2019-09-13 _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 412.487 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JEE _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 6QR9 _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 JEE C10 C1 C 0 1 Y N N -24.636 -18.637 11.356 3.756 2.331 1.143 C10 JEE 1 JEE C13 C2 C 0 1 Y N N -25.700 -22.097 10.528 0.936 4.051 -0.383 C13 JEE 2 JEE C15 C3 C 0 1 N N N -23.641 -23.404 10.872 -0.233 2.276 -1.726 C15 JEE 3 JEE C17 C4 C 0 1 Y N N -23.313 -23.510 8.338 -2.395 2.465 -0.480 C17 JEE 4 JEE C20 C5 C 0 1 N N N -20.304 -24.513 6.145 -4.492 -0.030 1.426 C20 JEE 5 JEE C22 C6 C 0 1 N N N -20.553 -26.733 6.545 -5.073 -1.655 -0.274 C22 JEE 6 JEE C26 C7 C 0 1 N N N -18.982 -25.909 5.028 -6.749 -0.900 1.299 C26 JEE 7 JEE C28 C8 C 0 1 Y N N -21.484 -24.096 9.812 -1.317 0.330 -0.585 C28 JEE 8 JEE N01 N1 N 0 1 N N N -18.052 -16.683 12.963 5.936 -4.100 -0.195 N01 JEE 9 JEE C02 C9 C 0 1 Y N N -19.006 -17.704 12.702 4.907 -3.182 -0.112 C02 JEE 10 JEE N03 N2 N 0 1 Y N N -18.756 -19.031 12.660 3.588 -3.458 -0.153 N03 JEE 11 JEE N04 N3 N 0 1 Y N N -19.913 -19.670 12.385 2.855 -2.274 -0.040 N04 JEE 12 JEE C05 C10 C 0 1 Y N N -20.910 -18.797 12.278 3.681 -1.259 0.070 C05 JEE 13 JEE C06 C11 C 0 1 Y N N -22.338 -19.192 11.904 3.308 0.168 0.211 C06 JEE 14 JEE C07 C12 C 0 1 Y N N -22.593 -20.540 11.585 2.185 0.656 -0.446 C07 JEE 15 JEE C08 C13 C 0 1 Y N N -23.902 -20.947 11.191 1.844 1.997 -0.321 C08 JEE 16 JEE C09 C14 C 0 1 Y N N -24.908 -20.013 11.077 2.633 2.840 0.484 C09 JEE 17 JEE C11 C15 C 0 1 Y N N -23.348 -18.232 11.760 4.089 1.016 1.005 C11 JEE 18 JEE C12 C16 C 0 1 Y N N -26.072 -20.760 10.653 2.009 4.163 0.417 C12 JEE 19 JEE N14 N4 N 0 1 Y N N -24.406 -22.179 10.841 0.821 2.764 -0.833 N14 JEE 20 JEE C16 C17 C 0 1 Y N N -22.793 -23.654 9.630 -1.346 1.674 -0.908 C16 JEE 21 JEE C18 C18 C 0 1 Y N N -22.499 -23.781 7.221 -3.414 1.914 0.275 C18 JEE 22 JEE C19 C19 C 0 1 Y N N -21.183 -24.217 7.391 -3.382 0.571 0.603 C19 JEE 23 JEE N21 N5 N 0 1 N N N -19.747 -25.672 6.153 -5.550 -0.524 0.535 N21 JEE 24 JEE C23 C20 C 0 1 N N N -20.369 -28.036 5.791 -6.185 -2.100 -1.227 C23 JEE 25 JEE O24 O1 O 0 1 N N N -20.296 -27.894 4.424 -7.351 -2.431 -0.470 O24 JEE 26 JEE C25 C21 C 0 1 N N N -19.718 -26.725 3.981 -7.845 -1.352 0.329 C25 JEE 27 JEE C27 C22 C 0 1 Y N N -20.677 -24.365 8.702 -2.332 -0.220 0.175 C27 JEE 28 JEE C29 C23 C 0 1 Y N N -20.373 -17.537 12.450 5.043 -1.805 0.034 C29 JEE 29 JEE C30 C24 C 0 1 N N N -21.090 -16.193 12.412 6.267 -1.067 0.123 C30 JEE 30 JEE N31 N6 N 0 1 N N N -21.612 -15.178 12.386 7.238 -0.481 0.193 N31 JEE 31 JEE H1 H1 H 0 1 N N N -25.423 -17.904 11.256 4.363 2.981 1.756 H1 JEE 32 JEE H2 H2 H 0 1 N N N -26.340 -22.915 10.233 0.263 4.858 -0.633 H2 JEE 33 JEE H3 H3 H 0 1 N N N -24.343 -24.244 10.983 -0.623 3.105 -2.316 H3 JEE 34 JEE H4 H4 H 0 1 N N N -22.971 -23.368 11.744 0.179 1.518 -2.393 H4 JEE 35 JEE H5 H5 H 0 1 N N N -24.336 -23.192 8.198 -2.418 3.515 -0.733 H5 JEE 36 JEE H6 H6 H 0 1 N N N -19.513 -23.751 6.093 -4.099 -0.857 2.017 H6 JEE 37 JEE H7 H7 H 0 1 N N N -20.940 -24.443 5.250 -4.903 0.730 2.092 H7 JEE 38 JEE H8 H8 H 0 1 N N N -21.600 -26.420 6.422 -4.200 -1.347 -0.850 H8 JEE 39 JEE H9 H9 H 0 1 N N N -20.352 -26.931 7.608 -4.802 -2.483 0.382 H9 JEE 40 JEE H10 H10 H 0 1 N N N -18.076 -26.456 5.327 -6.506 -1.716 1.980 H10 JEE 41 JEE H11 H11 H 0 1 N N N -18.698 -24.943 4.586 -7.100 -0.041 1.871 H11 JEE 42 JEE H12 H12 H 0 1 N N N -21.093 -24.231 10.810 -0.497 -0.288 -0.919 H12 JEE 43 JEE H13 H13 H 0 1 N N N -17.152 -17.095 13.106 5.737 -5.044 -0.292 H13 JEE 44 JEE H14 H14 H 0 1 N N N -18.012 -16.058 12.184 6.858 -3.799 -0.156 H14 JEE 45 JEE H15 H15 H 0 1 N N N -17.867 -19.465 12.807 3.205 -4.345 -0.246 H15 JEE 46 JEE H16 H16 H 0 1 N N N -21.796 -21.267 11.639 1.586 -0.001 -1.058 H16 JEE 47 JEE H17 H17 H 0 1 N N N -23.141 -17.190 11.957 4.959 0.627 1.511 H17 JEE 48 JEE H18 H18 H 0 1 N N N -27.055 -20.353 10.466 2.348 5.059 0.915 H18 JEE 49 JEE H19 H19 H 0 1 N N N -22.896 -23.651 6.225 -4.234 2.532 0.609 H19 JEE 50 JEE H21 H21 H 0 1 N N N -21.221 -28.692 6.024 -6.417 -1.290 -1.918 H21 JEE 51 JEE H22 H22 H 0 1 N N N -19.438 -28.507 6.139 -5.854 -2.974 -1.789 H22 JEE 52 JEE H23 H23 H 0 1 N N N -18.999 -26.984 3.189 -8.715 -1.686 0.893 H23 JEE 53 JEE H24 H24 H 0 1 N N N -20.515 -26.094 3.561 -8.126 -0.520 -0.317 H24 JEE 54 JEE H25 H25 H 0 1 N N N -19.657 -24.689 8.848 -2.307 -1.269 0.432 H25 JEE 55 # # 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 JEE C25 O24 SING N N 1 JEE C25 C26 SING N N 2 JEE O24 C23 SING N N 3 JEE C26 N21 SING N N 4 JEE C23 C22 SING N N 5 JEE C20 N21 SING N N 6 JEE C20 C19 SING N N 7 JEE N21 C22 SING N N 8 JEE C18 C19 DOUB Y N 9 JEE C18 C17 SING Y N 10 JEE C19 C27 SING Y N 11 JEE C17 C16 DOUB Y N 12 JEE C27 C28 DOUB Y N 13 JEE C16 C28 SING Y N 14 JEE C16 C15 SING N N 15 JEE C13 C12 DOUB Y N 16 JEE C13 N14 SING Y N 17 JEE C12 C09 SING Y N 18 JEE N14 C15 SING N N 19 JEE N14 C08 SING Y N 20 JEE C09 C08 DOUB Y N 21 JEE C09 C10 SING Y N 22 JEE C08 C07 SING Y N 23 JEE C10 C11 DOUB Y N 24 JEE C07 C06 DOUB Y N 25 JEE C11 C06 SING Y N 26 JEE C06 C05 SING N N 27 JEE C05 N04 DOUB Y N 28 JEE C05 C29 SING Y N 29 JEE N04 N03 SING Y N 30 JEE N31 C30 TRIP N N 31 JEE C30 C29 SING N N 32 JEE C29 C02 DOUB Y N 33 JEE N03 C02 SING Y N 34 JEE C02 N01 SING N N 35 JEE C10 H1 SING N N 36 JEE C13 H2 SING N N 37 JEE C15 H3 SING N N 38 JEE C15 H4 SING N N 39 JEE C17 H5 SING N N 40 JEE C20 H6 SING N N 41 JEE C20 H7 SING N N 42 JEE C22 H8 SING N N 43 JEE C22 H9 SING N N 44 JEE C26 H10 SING N N 45 JEE C26 H11 SING N N 46 JEE C28 H12 SING N N 47 JEE N01 H13 SING N N 48 JEE N01 H14 SING N N 49 JEE N03 H15 SING N N 50 JEE C07 H16 SING N N 51 JEE C11 H17 SING N N 52 JEE C12 H18 SING N N 53 JEE C18 H19 SING N N 54 JEE C23 H21 SING N N 55 JEE C23 H22 SING N N 56 JEE C25 H23 SING N N 57 JEE C25 H24 SING N N 58 JEE C27 H25 SING N N 59 # # 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 JEE InChI InChI 1.03 "InChI=1S/C24H24N6O/c25-14-21-23(27-28-24(21)26)20-6-5-19-7-8-30(22(19)13-20)16-18-3-1-17(2-4-18)15-29-9-11-31-12-10-29/h1-8,13H,9-12,15-16H2,(H3,26,27,28)" JEE InChIKey InChI 1.03 UYOMCTXSEJZTSM-UHFFFAOYSA-N JEE SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCOCC5)cc4)c3c2)c1C#N" JEE SMILES CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCOCC5)cc4)c3c2)c1C#N" JEE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCOCC5" JEE SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCOCC5" # _pdbx_chem_comp_identifier.comp_id JEE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "5-azanyl-3-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JEE "Create component" 2019-02-19 RCSB JEE "Initial release" 2019-09-18 RCSB ##