data_E7H # _chem_comp.id E7H _chem_comp.name "4-[[(5~{S},7~{R})-3-azanyl-1-adamantyl]carbonylamino]-1~{H}-indole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-26 _chem_comp.pdbx_modified_date 2018-06-01 _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 352.430 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E7H _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 6FTY _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 E7H C1 C1 C 0 1 N N R 9.580 11.741 2.473 3.284 2.024 -0.594 C1 E7H 1 E7H C2 C2 C 0 1 N N N 7.544 10.962 0.442 3.393 -0.904 -0.608 C2 E7H 2 E7H C3 C3 C 0 1 N N N 7.889 10.001 1.638 2.234 -0.151 0.047 C3 E7H 3 E7H C11 C4 C 0 1 N N N 6.665 9.193 2.064 0.981 -0.985 -0.037 C11 E7H 4 E7H C15 C5 C 0 1 Y N N 3.071 9.626 2.257 -1.321 -2.631 0.320 C15 E7H 5 E7H C16 C6 C 0 1 Y N N 1.845 9.037 2.635 -2.491 -3.360 0.162 C16 E7H 6 E7H C17 C7 C 0 1 Y N N 1.720 7.640 2.642 -3.701 -2.722 -0.005 C17 E7H 7 E7H C18 C8 C 0 1 Y N N 4.191 8.853 1.876 -1.353 -1.249 0.318 C18 E7H 8 E7H C19 C9 C 0 1 Y N N 4.007 7.467 1.834 -2.581 -0.583 0.155 C19 E7H 9 E7H C20 C10 C 0 1 Y N N 2.817 6.874 2.220 -3.761 -1.331 -0.016 C20 E7H 10 E7H C22 C11 C 0 1 Y N N 4.114 5.178 1.666 -4.291 0.846 -0.072 C22 E7H 11 E7H C23 C12 C 0 1 Y N N 4.866 6.282 1.493 -2.945 0.782 0.108 C23 E7H 12 E7H C24 C13 C 0 1 N N N 4.617 3.798 1.449 -5.080 2.082 -0.171 C24 E7H 13 E7H C4 C14 C 0 1 N N N 9.086 9.088 1.201 2.567 0.121 1.516 C4 E7H 14 E7H C5 C15 C 0 1 N N S 10.314 9.963 0.799 3.839 0.968 1.602 C5 E7H 15 E7H C6 C16 C 0 1 N N N 9.938 10.919 -0.376 4.998 0.215 0.946 C6 E7H 16 E7H C7 C17 C 0 1 N N N 8.767 11.856 0.060 4.665 -0.057 -0.522 C7 E7H 17 E7H C8 C18 C 0 1 N N N 8.351 10.864 2.856 2.012 1.177 -0.680 C8 E7H 18 E7H C9 C19 C 0 1 N N N 10.750 10.814 2.034 3.617 2.296 0.874 C9 E7H 19 E7H C10 C20 C 0 1 N N N 9.194 12.688 1.305 4.443 1.271 -1.249 C10 E7H 20 E7H N12 N1 N 0 1 N N N 5.430 9.479 1.534 -0.174 -0.520 0.479 N12 E7H 21 E7H O13 O1 O 0 1 N N N 6.860 8.312 2.892 1.013 -2.074 -0.569 O13 E7H 22 E7H N14 N2 N 0 1 N N N 8.382 12.787 -1.029 5.778 -0.780 -1.151 N14 E7H 23 E7H N21 N3 N 0 1 Y N N 2.925 5.532 2.087 -4.798 -0.438 -0.151 N21 E7H 24 E7H N25 N4 N 0 1 N N N 5.755 3.530 0.805 -6.414 2.017 -0.354 N25 E7H 25 E7H O26 O2 O 0 1 N N N 3.989 2.866 1.903 -4.529 3.164 -0.089 O26 E7H 26 E7H H1 H1 H 0 1 N N N 9.891 12.338 3.343 3.126 2.970 -1.112 H1 E7H 27 E7H H2 H2 H 0 1 N N N 6.704 11.610 0.734 3.551 -1.850 -0.090 H2 E7H 28 E7H H3 H3 H 0 1 N N N 7.255 10.358 -0.431 3.156 -1.098 -1.654 H3 E7H 29 E7H H4 H4 H 0 1 N N N 3.156 10.703 2.259 -0.381 -3.147 0.450 H4 E7H 30 E7H H5 H5 H 0 1 N N N 1.008 9.659 2.917 -2.453 -4.439 0.169 H5 E7H 31 E7H H6 H6 H 0 1 N N N 0.804 7.167 2.964 -4.604 -3.301 -0.127 H6 E7H 32 E7H H7 H7 H 0 1 N N N 5.896 6.310 1.169 -2.275 1.624 0.206 H7 E7H 33 E7H H8 H8 H 0 1 N N N 8.780 8.475 0.341 1.741 0.658 1.983 H8 E7H 34 E7H H9 H9 H 0 1 N N N 9.366 8.431 2.038 2.725 -0.825 2.034 H9 E7H 35 E7H H10 H10 H 0 1 N N N 11.145 9.311 0.491 4.076 1.162 2.648 H10 E7H 36 E7H H11 H11 H 0 1 N N N 9.625 10.323 -1.246 5.904 0.818 1.008 H11 E7H 37 E7H H12 H12 H 0 1 N N N 10.813 11.529 -0.645 5.156 -0.731 1.464 H12 E7H 38 E7H H13 H13 H 0 1 N N N 7.524 11.518 3.170 1.186 1.714 -0.213 H13 E7H 39 E7H H14 H14 H 0 1 N N N 8.627 10.198 3.687 1.775 0.983 -1.726 H14 E7H 40 E7H H15 H15 H 0 1 N N N 11.016 10.143 2.864 4.523 2.899 0.936 H15 E7H 41 E7H H16 H16 H 0 1 N N N 11.622 11.428 1.765 2.791 2.832 1.341 H16 E7H 42 E7H H17 H17 H 0 1 N N N 10.059 13.315 1.044 4.206 1.077 -2.295 H17 E7H 43 E7H H18 H18 H 0 1 N N N 8.357 13.330 1.618 5.349 1.874 -1.188 H18 E7H 44 E7H H19 H19 H 0 1 N N N 5.394 10.197 0.839 -0.186 0.322 0.961 H19 E7H 45 E7H H20 H20 H 0 1 N N N 7.632 13.371 -0.719 6.630 -0.241 -1.107 H20 E7H 46 E7H H21 H21 H 0 1 N N N 9.167 13.355 -1.275 5.903 -1.689 -0.730 H21 E7H 47 E7H H23 H23 H 0 1 N N N 2.186 4.888 2.286 -5.731 -0.670 -0.279 H23 E7H 48 E7H H24 H24 H 0 1 N N N 6.065 2.584 0.710 -6.853 1.155 -0.420 H24 E7H 49 E7H H25 H25 H 0 1 N N N 6.298 4.275 0.418 -6.935 2.833 -0.420 H25 E7H 50 # 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 E7H N14 C7 SING N N 1 E7H C6 C7 SING N N 2 E7H C6 C5 SING N N 3 E7H C7 C2 SING N N 4 E7H C7 C10 SING N N 5 E7H C2 C3 SING N N 6 E7H C5 C4 SING N N 7 E7H C5 C9 SING N N 8 E7H N25 C24 SING N N 9 E7H C4 C3 SING N N 10 E7H C10 C1 SING N N 11 E7H C24 C22 SING N N 12 E7H C24 O26 DOUB N N 13 E7H C23 C22 DOUB Y N 14 E7H C23 C19 SING Y N 15 E7H N12 C18 SING N N 16 E7H N12 C11 SING N N 17 E7H C3 C11 SING N N 18 E7H C3 C8 SING N N 19 E7H C22 N21 SING Y N 20 E7H C19 C18 DOUB Y N 21 E7H C19 C20 SING Y N 22 E7H C18 C15 SING Y N 23 E7H C9 C1 SING N N 24 E7H C11 O13 DOUB N N 25 E7H N21 C20 SING Y N 26 E7H C20 C17 DOUB Y N 27 E7H C15 C16 DOUB Y N 28 E7H C1 C8 SING N N 29 E7H C16 C17 SING Y N 30 E7H C1 H1 SING N N 31 E7H C2 H2 SING N N 32 E7H C2 H3 SING N N 33 E7H C15 H4 SING N N 34 E7H C16 H5 SING N N 35 E7H C17 H6 SING N N 36 E7H C23 H7 SING N N 37 E7H C4 H8 SING N N 38 E7H C4 H9 SING N N 39 E7H C5 H10 SING N N 40 E7H C6 H11 SING N N 41 E7H C6 H12 SING N N 42 E7H C8 H13 SING N N 43 E7H C8 H14 SING N N 44 E7H C9 H15 SING N N 45 E7H C9 H16 SING N N 46 E7H C10 H17 SING N N 47 E7H C10 H18 SING N N 48 E7H N12 H19 SING N N 49 E7H N14 H20 SING N N 50 E7H N14 H21 SING N N 51 E7H N21 H23 SING N N 52 E7H N25 H24 SING N N 53 E7H N25 H25 SING N N 54 # 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 E7H InChI InChI 1.03 "InChI=1S/C20H24N4O2/c21-17(25)16-5-13-14(23-16)2-1-3-15(13)24-18(26)19-6-11-4-12(7-19)9-20(22,8-11)10-19/h1-3,5,11-12,23H,4,6-10,22H2,(H2,21,25)(H,24,26)/t11-,12+,19+,20-" E7H InChIKey InChI 1.03 WGKDLQGKGXBCBV-SRRICDNISA-N E7H SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1[nH]c2cccc(NC(=O)C34C[C@@H]5C[C@@H](CC(N)(C5)C3)C4)c2c1" E7H SMILES CACTVS 3.385 "NC(=O)c1[nH]c2cccc(NC(=O)C34C[CH]5C[CH](CC(N)(C5)C3)C4)c2c1" E7H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc([nH]2)C(=O)N)c(c1)NC(=O)C34C[C@H]5C[C@@H](C3)CC(C5)(C4)N" E7H SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc([nH]2)C(=O)N)c(c1)NC(=O)C34CC5CC(C3)CC(C5)(C4)N" # 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 E7H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[(5~{S},7~{R})-3-azanyl-1-adamantyl]carbonylamino]-1~{H}-indole-2-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 E7H "Create component" 2018-02-26 EBI E7H "Initial release" 2018-06-06 RCSB #