data_D4Z # _chem_comp.id D4Z _chem_comp.name "2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-21 _chem_comp.pdbx_modified_date 2018-01-12 _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 334.415 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D4Z _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 6FCK _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 D4Z C2 C1 C 0 1 N N N 3.243 -0.801 43.852 1.051 -3.759 0.035 C2 D4Z 1 D4Z C7 C2 C 0 1 Y N N 3.959 -3.983 40.995 -1.334 -0.224 0.164 C7 D4Z 2 D4Z C9 C3 C 0 1 N N S 5.451 -5.652 39.896 -3.579 0.801 0.282 C9 D4Z 3 D4Z C11 C4 C 0 1 N N N 5.314 -6.884 38.989 -4.163 2.060 0.930 C11 D4Z 4 D4Z C12 C5 C 0 1 N N N 6.697 -7.397 38.556 -5.690 1.956 0.944 C12 D4Z 5 D4Z C13 C6 C 0 1 N N N 7.461 -6.321 37.768 -6.198 1.771 -0.488 C13 D4Z 6 D4Z C15 C7 C 0 1 N N N 6.231 -4.571 39.106 -4.148 0.649 -1.131 C15 D4Z 7 D4Z C16 C8 C 0 1 Y N N 2.790 -3.209 40.932 0.065 -0.114 0.103 C16 D4Z 8 D4Z C21 C9 C 0 1 Y N N 2.557 -2.209 41.883 0.859 -1.272 0.061 C21 D4Z 9 D4Z C22 C10 C 0 1 Y N N -0.393 -1.727 39.924 3.489 1.293 -0.039 C22 D4Z 10 D4Z C24 C11 C 0 1 Y N N -2.157 -1.900 38.270 4.606 3.420 -0.065 C24 D4Z 11 D4Z C27 C12 C 0 1 Y N N -1.001 -0.576 40.445 4.726 0.648 -0.098 C27 D4Z 12 D4Z N1 N1 N 0 1 N N N 4.249 -0.435 44.649 0.454 -4.967 0.053 N1 D4Z 13 D4Z O3 O1 O 0 1 N N N 2.201 -0.136 43.809 2.264 -3.681 -0.024 O3 D4Z 14 D4Z C4 C13 C 0 1 Y N N 3.461 -1.967 42.924 0.237 -2.534 0.079 C4 D4Z 15 D4Z C5 C14 C 0 1 Y N N 4.630 -2.748 42.993 -1.155 -2.621 0.140 C5 D4Z 16 D4Z C6 C15 C 0 1 Y N N 4.863 -3.747 42.041 -1.928 -1.479 0.182 C6 D4Z 17 D4Z N8 N2 N 0 1 N N N 4.153 -4.997 40.078 -2.121 0.918 0.212 N8 D4Z 18 D4Z N14 N3 N 0 1 N N N 7.483 -5.071 38.529 -5.611 0.554 -1.063 N14 D4Z 19 D4Z C17 C16 C 0 1 Y N N 1.739 -3.239 39.988 0.988 1.019 0.070 C17 D4Z 20 D4Z C18 C17 C 0 1 Y N N 0.892 -2.256 40.478 2.241 0.502 0.011 C18 D4Z 21 D4Z N19 N4 N 0 1 Y N N 1.388 -1.627 41.562 2.170 -0.873 0.005 N19 D4Z 22 D4Z C23 C18 C 0 1 Y N N -0.971 -2.391 38.830 3.437 2.688 -0.023 C23 D4Z 23 D4Z C25 C19 C 0 1 Y N N -2.761 -0.749 38.797 5.827 2.774 -0.134 C25 D4Z 24 D4Z C26 C20 C 0 1 Y N N -2.180 -0.072 39.885 5.887 1.392 -0.145 C26 D4Z 25 D4Z H1 H1 H 0 1 N N N 5.946 -5.896 40.847 -3.846 -0.072 0.877 H1 D4Z 26 D4Z H2 H2 H 0 1 N N N 4.734 -6.611 38.095 -3.794 2.148 1.952 H2 D4Z 27 D4Z H3 H3 H 0 1 N N N 4.789 -7.680 39.538 -3.862 2.937 0.357 H3 D4Z 28 D4Z H4 H4 H 0 1 N N N 6.568 -8.285 37.920 -5.991 1.101 1.550 H4 D4Z 29 D4Z H5 H5 H 0 1 N N N 7.277 -7.667 39.451 -6.113 2.868 1.366 H5 D4Z 30 D4Z H6 H6 H 0 1 N N N 6.962 -6.152 36.803 -7.284 1.683 -0.480 H6 D4Z 31 D4Z H7 H7 H 0 1 N N N 8.493 -6.660 37.593 -5.908 2.633 -1.089 H7 D4Z 32 D4Z H8 H8 H 0 1 N N N 6.467 -3.741 39.788 -3.868 1.516 -1.730 H8 D4Z 33 D4Z H9 H9 H 0 1 N N N 5.591 -4.204 38.290 -3.745 -0.254 -1.589 H9 D4Z 34 D4Z H10 H10 H 0 1 N N N -2.608 -2.409 37.431 4.566 4.499 -0.057 H10 D4Z 35 D4Z H11 H11 H 0 1 N N N -0.554 -0.072 41.289 4.773 -0.431 -0.106 H11 D4Z 36 D4Z H12 H12 H 0 1 N N N 4.164 0.383 45.218 0.990 -5.774 0.019 H12 D4Z 37 D4Z H13 H13 H 0 1 N N N 5.088 -0.979 44.677 -0.513 -5.029 0.099 H13 D4Z 38 D4Z H14 H14 H 0 1 N N N 5.348 -2.576 43.781 -1.631 -3.590 0.155 H14 D4Z 39 D4Z H15 H15 H 0 1 N N N 5.757 -4.348 42.113 -3.004 -1.562 0.229 H15 D4Z 40 D4Z H16 H16 H 0 1 N N N 3.905 -4.617 39.187 -1.704 1.794 0.199 H16 D4Z 41 D4Z H17 H17 H 0 1 N N N 8.124 -5.199 39.286 -5.897 -0.264 -0.546 H17 D4Z 42 D4Z H19 H19 H 0 1 N N N 1.625 -3.863 39.114 0.724 2.066 0.088 H19 D4Z 43 D4Z H20 H20 H 0 1 N N N 0.961 -0.861 42.043 2.933 -1.470 -0.032 H20 D4Z 44 D4Z H21 H21 H 0 1 N N N -0.504 -3.275 38.423 2.483 3.193 0.022 H21 D4Z 45 D4Z H22 H22 H 0 1 N N N -3.679 -0.380 38.364 6.740 3.352 -0.167 H22 D4Z 46 D4Z H23 H23 H 0 1 N N N -2.637 0.823 40.282 6.844 0.894 -0.199 H23 D4Z 47 # 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 D4Z C13 N14 SING N N 1 D4Z C13 C12 SING N N 2 D4Z C24 C25 DOUB Y N 3 D4Z C24 C23 SING Y N 4 D4Z N14 C15 SING N N 5 D4Z C12 C11 SING N N 6 D4Z C25 C26 SING Y N 7 D4Z C23 C22 DOUB Y N 8 D4Z C11 C9 SING N N 9 D4Z C15 C9 SING N N 10 D4Z C26 C27 DOUB Y N 11 D4Z C9 N8 SING N N 12 D4Z C22 C27 SING Y N 13 D4Z C22 C18 SING N N 14 D4Z C17 C18 DOUB Y N 15 D4Z C17 C16 SING Y N 16 D4Z N8 C7 SING N N 17 D4Z C18 N19 SING Y N 18 D4Z C16 C7 DOUB Y N 19 D4Z C16 C21 SING Y N 20 D4Z C7 C6 SING Y N 21 D4Z N19 C21 SING Y N 22 D4Z C21 C4 DOUB Y N 23 D4Z C6 C5 DOUB Y N 24 D4Z C4 C5 SING Y N 25 D4Z C4 C2 SING N N 26 D4Z O3 C2 DOUB N N 27 D4Z C2 N1 SING N N 28 D4Z C9 H1 SING N N 29 D4Z C11 H2 SING N N 30 D4Z C11 H3 SING N N 31 D4Z C12 H4 SING N N 32 D4Z C12 H5 SING N N 33 D4Z C13 H6 SING N N 34 D4Z C13 H7 SING N N 35 D4Z C15 H8 SING N N 36 D4Z C15 H9 SING N N 37 D4Z C24 H10 SING N N 38 D4Z C27 H11 SING N N 39 D4Z N1 H12 SING N N 40 D4Z N1 H13 SING N N 41 D4Z C5 H14 SING N N 42 D4Z C6 H15 SING N N 43 D4Z N8 H16 SING N N 44 D4Z N14 H17 SING N N 45 D4Z C17 H19 SING N N 46 D4Z N19 H20 SING N N 47 D4Z C23 H21 SING N N 48 D4Z C25 H22 SING N N 49 D4Z C26 H23 SING N N 50 # 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 D4Z InChI InChI 1.03 "InChI=1S/C20H22N4O/c21-20(25)15-8-9-17(23-14-7-4-10-22-12-14)16-11-18(24-19(15)16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,14,22-24H,4,7,10,12H2,(H2,21,25)/t14-/m0/s1" D4Z InChIKey InChI 1.03 AQEDGKFVSWOMSY-AWEZNQCLSA-N D4Z SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(N[C@H]2CCCNC2)c3cc([nH]c13)c4ccccc4" D4Z SMILES CACTVS 3.385 "NC(=O)c1ccc(N[CH]2CCCNC2)c3cc([nH]c13)c4ccccc4" D4Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2cc3c(ccc(c3[nH]2)C(=O)N)N[C@H]4CCCNC4" D4Z SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2cc3c(ccc(c3[nH]2)C(=O)N)NC4CCCNC4" # 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 D4Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-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 D4Z "Create component" 2017-12-21 EBI D4Z "Initial release" 2018-01-17 RCSB #