data_87T # _chem_comp.id 87T _chem_comp.name "N-(4-{[3-(1-methyl-1H-pyrazol-4-yl)-1H-indol-5-yl]oxy}phenyl)glycinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-27 _chem_comp.pdbx_modified_date 2015-04-17 _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 361.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 87T _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 5AJY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 87T C C C 0 1 N N N -35.897 -42.539 -12.399 5.396 -4.018 -1.124 C 87T 1 87T N N N 0 1 Y N N -37.275 -42.458 -11.924 4.452 -3.038 -0.581 N 87T 2 87T O O O 0 1 N N N -41.245 -37.131 -13.322 -0.366 2.319 -1.634 O 87T 3 87T C1 C1 C 0 1 Y N N -38.369 -42.170 -12.640 4.753 -1.781 -0.191 C1 87T 4 87T N1 N1 N 0 1 Y N N -37.559 -42.706 -10.624 3.081 -3.240 -0.383 N1 87T 5 87T O1 O1 O 0 1 N N N -40.082 -36.903 -19.759 -4.646 -0.541 1.492 O1 87T 6 87T C2 C2 C 0 1 Y N N -39.445 -42.238 -11.775 3.601 -1.199 0.251 C2 87T 7 87T N2 N2 N 0 1 Y N N -43.081 -42.200 -12.272 3.793 2.046 1.947 N2 87T 8 87T C3 C3 C 0 1 Y N N -38.872 -42.556 -10.530 2.568 -2.147 0.116 C3 87T 9 87T N3 N3 N 0 1 N N N -40.836 -35.136 -18.521 -4.703 -0.976 -0.683 N3 87T 10 87T C4 C4 C 0 1 Y N N -40.858 -41.944 -12.059 3.461 0.183 0.775 C4 87T 11 87T N4 N4 N 0 1 N N N -39.612 -35.224 -21.913 -6.766 -1.896 2.240 N4 87T 12 87T C5 C5 C 0 1 Y N N -41.908 -42.825 -11.950 4.223 0.766 1.729 C5 87T 13 87T C6 C6 C 0 1 Y N N -42.820 -40.885 -12.582 2.722 2.331 1.126 C6 87T 14 87T C7 C7 C 0 1 Y N N -41.435 -40.676 -12.445 2.466 1.183 0.358 C7 87T 15 87T C8 C8 C 0 1 Y N N -40.913 -39.410 -12.702 1.425 1.182 -0.571 C8 87T 16 87T C9 C9 C 0 1 Y N N -41.781 -38.387 -13.068 0.650 2.314 -0.730 C9 87T 17 87T C10 C10 C 0 1 Y N N -43.156 -38.593 -13.169 0.906 3.451 0.033 C10 87T 18 87T C11 C11 C 0 1 Y N N -43.683 -39.856 -12.958 1.931 3.463 0.952 C11 87T 19 87T C12 C12 C 0 1 Y N N -41.164 -36.676 -14.635 -1.432 1.509 -1.400 C12 87T 20 87T C13 C13 C 0 1 Y N N -41.000 -37.558 -15.697 -1.518 0.802 -0.209 C13 87T 21 87T C14 C14 C 0 1 Y N N -40.911 -37.067 -16.987 -2.601 -0.021 0.029 C14 87T 22 87T C15 C15 C 0 1 Y N N -40.927 -35.693 -17.220 -3.604 -0.141 -0.924 C15 87T 23 87T C16 C16 C 0 1 Y N N -41.103 -34.821 -16.149 -3.518 0.567 -2.115 C16 87T 24 87T C17 C17 C 0 1 Y N N -41.203 -35.309 -14.858 -2.437 1.394 -2.350 C17 87T 25 87T C18 C18 C 0 1 N N N -40.499 -35.748 -19.678 -5.197 -1.097 0.565 C18 87T 26 87T C19 C19 C 0 1 N N N -40.648 -34.925 -20.975 -6.434 -1.923 0.809 C19 87T 27 87T H H H 0 1 N N N -35.236 -42.812 -11.563 5.822 -4.602 -0.308 H 87T 28 87T HA HA H 0 1 N N N -35.825 -43.303 -13.188 4.873 -4.683 -1.812 HA 87T 29 87T HB HB H 0 1 N N N -35.591 -41.563 -12.805 6.193 -3.499 -1.655 HB 87T 30 87T H1 H1 H 0 1 N N N -38.404 -41.930 -13.692 5.728 -1.319 -0.223 H1 87T 31 87T HN2 HN2 H 0 1 N N N -43.984 -42.630 -12.281 4.182 2.662 2.588 HN2 87T 32 87T H3 H3 H 0 1 N N N -39.432 -42.664 -9.613 1.530 -1.994 0.376 H3 87T 33 87T HN3 HN3 H 0 1 N N N -41.049 -34.162 -18.592 -5.108 -1.468 -1.415 HN3 87T 34 87T HN4 HN4 H 0 1 N N N -39.740 -34.674 -22.738 -6.876 -0.948 2.568 HN4 87T 35 87T HN4A HN4A H 0 0 N N N -38.723 -35.013 -21.506 -7.592 -2.443 2.429 HN4A 87T 36 87T H5 H5 H 0 1 N N N -41.819 -43.860 -11.653 5.048 0.292 2.241 H5 87T 37 87T H8 H8 H 0 1 N N N -39.852 -39.226 -12.618 1.226 0.301 -1.163 H8 87T 38 87T H10 H10 H 0 1 N N N -43.810 -37.768 -13.412 0.295 4.332 -0.098 H10 87T 39 87T H11 H11 H 0 1 N N N -44.740 -40.040 -13.082 2.121 4.350 1.538 H11 87T 40 87T H13 H13 H 0 1 N N N -40.942 -38.621 -15.516 -0.738 0.895 0.532 H13 87T 41 87T H14 H14 H 0 1 N N N -40.829 -37.752 -17.818 -2.667 -0.572 0.955 H14 87T 42 87T H16 H16 H 0 1 N N N -41.162 -33.757 -16.327 -4.298 0.475 -2.856 H16 87T 43 87T H17 H17 H 0 1 N N N -41.311 -34.627 -14.028 -2.372 1.948 -3.274 H17 87T 44 87T H19 H19 H 0 1 N N N -40.604 -33.855 -20.725 -6.251 -2.951 0.498 H19 87T 45 87T H19A H19A H 0 0 N N N -41.621 -35.155 -21.433 -7.264 -1.511 0.236 H19A 87T 46 # 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 87T C N SING N N 1 87T N C1 SING Y N 2 87T N N1 SING Y N 3 87T O C9 SING N N 4 87T O C12 SING N N 5 87T C1 C2 DOUB Y N 6 87T N1 C3 DOUB Y N 7 87T O1 C18 DOUB N N 8 87T C2 C3 SING Y N 9 87T C2 C4 SING N N 10 87T N2 C5 SING Y N 11 87T N2 C6 SING Y N 12 87T N3 C15 SING N N 13 87T N3 C18 SING N N 14 87T C4 C5 DOUB Y N 15 87T C4 C7 SING Y N 16 87T N4 C19 SING N N 17 87T C6 C7 DOUB Y N 18 87T C6 C11 SING Y N 19 87T C7 C8 SING Y N 20 87T C8 C9 DOUB Y N 21 87T C9 C10 SING Y N 22 87T C10 C11 DOUB Y N 23 87T C12 C13 DOUB Y N 24 87T C12 C17 SING Y N 25 87T C13 C14 SING Y N 26 87T C14 C15 DOUB Y N 27 87T C15 C16 SING Y N 28 87T C16 C17 DOUB Y N 29 87T C18 C19 SING N N 30 87T C H SING N N 31 87T C HA SING N N 32 87T C HB SING N N 33 87T C1 H1 SING N N 34 87T N2 HN2 SING N N 35 87T C3 H3 SING N N 36 87T N3 HN3 SING N N 37 87T N4 HN4 SING N N 38 87T N4 HN4A SING N N 39 87T C5 H5 SING N N 40 87T C8 H8 SING N N 41 87T C10 H10 SING N N 42 87T C11 H11 SING N N 43 87T C13 H13 SING N N 44 87T C14 H14 SING N N 45 87T C16 H16 SING N N 46 87T C17 H17 SING N N 47 87T C19 H19 SING N N 48 87T C19 H19A SING N N 49 # 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 87T SMILES ACDLabs 12.01 "O=C(Nc4ccc(Oc2ccc3ncc(c1cn(nc1)C)c3c2)cc4)CN" 87T InChI InChI 1.03 "InChI=1S/C20H19N5O2/c1-25-12-13(10-23-25)18-11-22-19-7-6-16(8-17(18)19)27-15-4-2-14(3-5-15)24-20(26)9-21/h2-8,10-12,22H,9,21H2,1H3,(H,24,26)" 87T InChIKey InChI 1.03 HGVGFSWIDYRBBA-UHFFFAOYSA-N 87T SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)c2c[nH]c3ccc(Oc4ccc(NC(=O)CN)cc4)cc23" 87T SMILES CACTVS 3.385 "Cn1cc(cn1)c2c[nH]c3ccc(Oc4ccc(NC(=O)CN)cc4)cc23" 87T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1cc(cn1)c2c[nH]c3c2cc(cc3)Oc4ccc(cc4)NC(=O)CN" 87T SMILES "OpenEye OEToolkits" 1.7.6 "Cn1cc(cn1)c2c[nH]c3c2cc(cc3)Oc4ccc(cc4)NC(=O)CN" # 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 87T "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-{[3-(1-methyl-1H-pyrazol-4-yl)-1H-indol-5-yl]oxy}phenyl)glycinamide" 87T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanyl-N-[4-[[3-(1-methylpyrazol-4-yl)-1H-indol-5-yl]oxy]phenyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 87T "Create component" 2015-02-27 EBI 87T "Initial release" 2015-04-22 RCSB #