data_E7E # _chem_comp.id E7E _chem_comp.name "~{N}4-[3-(aminomethyl)phenyl]-1~{H}-indole-2,4-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 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 308.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E7E _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 6FTZ _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 E7E C1 C1 C 0 1 Y N N 2.073 9.551 2.051 -0.924 2.763 -0.389 C1 E7E 1 E7E C2 C2 C 0 1 Y N N 1.425 10.808 2.111 -2.160 3.368 -0.550 C2 E7E 2 E7E C3 C3 C 0 1 Y N N 2.125 12.002 1.854 -3.323 2.632 -0.473 C3 E7E 3 E7E C13 C4 C 0 1 N N N 4.180 8.083 1.663 0.477 0.751 0.018 C13 E7E 4 E7E C16 C5 C 0 1 Y N N 3.973 5.578 1.522 2.843 0.897 0.204 C16 E7E 5 E7E C17 C6 C 0 1 Y N N 3.064 4.587 1.138 3.080 -0.418 -0.175 C17 E7E 6 E7E C18 C7 C 0 1 Y N N 4.721 2.857 1.463 5.298 -0.273 0.715 C18 E7E 7 E7E C19 C8 C 0 1 Y N N 5.657 3.825 1.854 5.068 1.038 1.089 C19 E7E 8 E7E C20 C9 C 0 1 Y N N 3.420 3.227 1.092 4.306 -0.999 0.081 C20 E7E 9 E7E C21 C10 C 0 1 Y N N 5.285 5.184 1.885 3.843 1.625 0.836 C21 E7E 10 E7E C22 C11 C 0 1 N N N 2.339 2.208 0.699 4.564 -2.425 -0.330 C22 E7E 11 E7E C4 C12 C 0 1 Y N N 3.446 9.421 1.713 -0.839 1.396 -0.154 C4 E7E 12 E7E C5 C13 C 0 1 Y N N 4.122 10.635 1.472 -2.024 0.629 -0.079 C5 E7E 13 E7E C6 C14 C 0 1 Y N N 3.488 11.876 1.532 -3.271 1.262 -0.232 C6 E7E 14 E7E N7 N1 N 0 1 Y N N 4.384 12.846 1.273 -4.240 0.292 -0.115 N7 E7E 15 E7E C8 C15 C 0 1 Y N N 5.575 12.361 1.010 -3.627 -0.923 0.106 C8 E7E 16 E7E C9 C16 C 0 1 Y N N 5.534 11.021 1.105 -2.280 -0.740 0.153 C9 E7E 17 E7E C10 C17 C 0 1 N N N 6.792 13.150 0.696 -4.322 -2.207 0.296 C10 E7E 18 E7E N11 N2 N 0 1 N N N 6.769 14.496 0.616 -5.667 -2.263 0.226 N11 E7E 19 E7E O12 O1 O 0 1 N N N 7.844 12.543 0.535 -3.682 -3.218 0.516 O12 E7E 20 E7E O14 O2 O 0 1 N N N 5.400 8.108 1.757 0.545 -0.445 0.224 O14 E7E 21 E7E N15 N3 N 0 1 N N N 3.479 6.919 1.548 1.603 1.489 -0.054 N15 E7E 22 E7E N23 N4 N 0 1 N N N 2.627 0.848 1.189 5.112 -2.451 -1.693 N23 E7E 23 E7E H1 H1 H 0 1 N N N 1.503 8.660 2.270 -0.024 3.355 -0.452 H1 E7E 24 E7E H2 H2 H 0 1 N N N 0.375 10.852 2.358 -2.213 4.431 -0.737 H2 E7E 25 E7E H3 H3 H 0 1 N N N 1.640 12.966 1.902 -4.278 3.120 -0.600 H3 E7E 26 E7E H4 H4 H 0 1 N N N 2.058 4.875 0.869 2.306 -0.985 -0.670 H4 E7E 27 E7E H5 H5 H 0 1 N N N 5.005 1.815 1.447 6.256 -0.729 0.914 H5 E7E 28 E7E H6 H6 H 0 1 N N N 6.659 3.530 2.130 5.845 1.604 1.581 H6 E7E 29 E7E H7 H7 H 0 1 N N N 6.005 5.930 2.187 3.664 2.649 1.128 H7 E7E 30 E7E H8 H8 H 0 1 N N N 1.377 2.536 1.120 5.278 -2.878 0.357 H8 E7E 31 E7E H9 H9 H 0 1 N N N 2.267 2.178 -0.398 3.629 -2.986 -0.304 H9 E7E 32 E7E H10 H10 H 0 1 N N N 4.168 13.822 1.280 -5.197 0.439 -0.177 H10 E7E 33 E7E H11 H11 H 0 1 N N N 6.361 10.344 0.947 -1.538 -1.509 0.311 H11 E7E 34 E7E H12 H12 H 0 1 N N N 7.611 15.000 0.425 -6.177 -1.456 0.051 H12 E7E 35 E7E H13 H13 H 0 1 N N N 5.910 14.990 0.748 -6.124 -3.109 0.351 H13 E7E 36 E7E H14 H14 H 0 1 N N N 2.487 7.017 1.472 1.553 2.429 -0.285 H14 E7E 37 E7E H15 H15 H 0 1 N N N 1.894 0.229 0.906 5.945 -1.885 -1.758 H15 E7E 38 E7E H16 H16 H 0 1 N N N 3.496 0.533 0.807 5.293 -3.397 -1.992 H16 E7E 39 # 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 E7E O12 C10 DOUB N N 1 E7E N11 C10 SING N N 2 E7E C10 C8 SING N N 3 E7E C22 C20 SING N N 4 E7E C22 N23 SING N N 5 E7E C8 C9 DOUB Y N 6 E7E C8 N7 SING Y N 7 E7E C20 C17 DOUB Y N 8 E7E C20 C18 SING Y N 9 E7E C9 C5 SING Y N 10 E7E C17 C16 SING Y N 11 E7E N7 C6 SING Y N 12 E7E C18 C19 DOUB Y N 13 E7E C5 C6 DOUB Y N 14 E7E C5 C4 SING Y N 15 E7E C16 N15 SING N N 16 E7E C16 C21 DOUB Y N 17 E7E C6 C3 SING Y N 18 E7E N15 C13 SING N N 19 E7E C13 C4 SING N N 20 E7E C13 O14 DOUB N N 21 E7E C4 C1 DOUB Y N 22 E7E C19 C21 SING Y N 23 E7E C3 C2 DOUB Y N 24 E7E C1 C2 SING Y N 25 E7E C1 H1 SING N N 26 E7E C2 H2 SING N N 27 E7E C3 H3 SING N N 28 E7E C17 H4 SING N N 29 E7E C18 H5 SING N N 30 E7E C19 H6 SING N N 31 E7E C21 H7 SING N N 32 E7E C22 H8 SING N N 33 E7E C22 H9 SING N N 34 E7E N7 H10 SING N N 35 E7E C9 H11 SING N N 36 E7E N11 H12 SING N N 37 E7E N11 H13 SING N N 38 E7E N15 H14 SING N N 39 E7E N23 H15 SING N N 40 E7E N23 H16 SING N N 41 # 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 E7E InChI InChI 1.03 "InChI=1S/C17H16N4O2/c18-9-10-3-1-4-11(7-10)20-17(23)12-5-2-6-14-13(12)8-15(21-14)16(19)22/h1-8,21H,9,18H2,(H2,19,22)(H,20,23)" E7E InChIKey InChI 1.03 BDFMFQJHWMAJCS-UHFFFAOYSA-N E7E SMILES_CANONICAL CACTVS 3.385 "NCc1cccc(NC(=O)c2cccc3[nH]c(cc23)C(N)=O)c1" E7E SMILES CACTVS 3.385 "NCc1cccc(NC(=O)c2cccc3[nH]c(cc23)C(N)=O)c1" E7E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)NC(=O)c2cccc3c2cc([nH]3)C(=O)N)CN" E7E SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)NC(=O)c2cccc3c2cc([nH]3)C(=O)N)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 E7E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}4-[3-(aminomethyl)phenyl]-1~{H}-indole-2,4-dicarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E7E "Create component" 2018-02-26 EBI E7E "Initial release" 2018-06-06 RCSB #